727	727	927	0:SP2_SP2_SP2	C[5a,6]	C[5a]	B[6,6a]	3:3:3:	3:3:1:	3:3:3:	B[6,6a]-3:C[5a,6,6a]-3:C[5a]-3:	C[5a,6]-3:N[5a]-3:H-1:	C[6,6a,6a]-3:C[5a,6]-3:C[6a,6a]-3:	C[5a,6](B[6,6a]C[6,6a,6a]C[6a,6a])(C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)	C[5a](C[5a,6]C[5a,6,6a]B[6,6a])(N[5a]C[5a,6a]C)(H)	B[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6]C[5a,6,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])	C[5a,6](B[6,6a]C[6,6a,6a]C[6a,6a])(C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H){1|C<4>,6|C<3>}	C[5a](C[5a,6]C[5a,6,6a]B[6,6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	B[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6]C[5a,6,6a]C[5a])(C[6a,6a]C[3x6a]C[6a]){1|N<3>,2|H<1>,7|C<3>}	138.4940	0.000	1	138.4940	0.000	1	138.4940	0.000	1	138.4940	0.000	1	138.4940	0.000	1	131.2497	3.745	22
727	727	927	0:SP2_SP2_SP2	C[5a,6a]	C[5a,5a]	B[6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:B[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-3:C[6a]-3:	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]B[6a])(S[5a]C[5a,6a])	B[6a](C[5a,6a]C[5a,5a]C[5a,6a])(N[6a]C[6a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a]){1|H<1>,6|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]B[6a])(S[5a]C[5a,6a]){1|B<3>,1|N<3>,3|C<3>}	B[6a](C[5a,6a]C[5a,5a]C[5a,6a])(N[6a]C[6a,6a]H)(C[6a]C[6a]2){2|H<1>,2|S<2>,5|C<3>}	133.1610	0.000	1	133.1610	0.000	1	133.1610	0.000	1	133.1610	0.000	1	133.1610	0.000	1	131.2497	3.745	22
727	727	927	0:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a,6a]	3:3:3:	3:3:3:	3:3:3:	B[6a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[3x6a]-3:	C[5a,6a](B[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])	C[5a,6a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]2)	B[6a,6a](C[5a,6a]C[5a,6a]2)2(C[3x6a]C[3x6a]2)	C[5a,6a](B[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a]){8|C<3>}	C[5a,6a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	B[6a,6a](C[5a,6a]C[5a,6a]2)2(C[3x6a]C[3x6a]2){2|S<2>,8|C<3>}	129.4410	0.260	2	129.4410	0.068	2	129.4410	0.068	2	129.4410	0.068	2	129.4410	0.068	2	131.2497	3.745	22
727	727	927	0:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:B[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:B[6a]-3:	C[5a,6a]-3:N[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])	B[6a](C[5a,6a]C[5a,6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a]){1|H<1>,1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a]){1|H<1>,1|N<3>,6|C<3>}	B[6a](C[5a,6a]C[5a,6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]2){1|B<3>,1|S<2>,2|H<1>,5|C<3>}	130.5580	0.317	2	130.5580	0.100	2	130.5580	0.100	2	131.6570	3.674	3	131.6570	3.674	3	131.2497	3.745	22
727	727	927	0:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:B[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:N[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]C)	B[6a](C[5a,6a]C[5a,6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]C){1|C<4>,1|N<3>,1|S<2>,3|C<3>}	B[6a](C[5a,6a]C[5a,6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,6|C<3>}	133.8550	0.000	1	133.8550	0.000	1	133.8550	0.000	1	131.6570	3.674	3	131.6570	3.674	3	131.2497	3.745	22
727	727	927	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	B[6a,6a]	3:3:3:	3:3:1:	3:3:3:	B[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[6a,6a]-3:	C[5a,6a](B[6a,6a]C[5a,6a]N[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a]S[5a]C)(H)	B[6a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[6a,6a]C[5a,6a]2)	C[5a,6a](B[6a,6a]C[5a,6a]N[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|C<4>,1|S<2>,4|C<3>}	C[5a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	B[6a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[6a,6a]C[5a,6a]2){2|H<1>,2|S<2>,6|C<3>}	131.2175	0.319	6	131.2175	0.102	6	131.2175	0.102	6	131.2175	0.102	6	131.2175	0.102	6	131.2497	3.745	22
727	727	927	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	B[6a]	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H)	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[5a,6,6a]C[6])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[5a,6,6a]C[6])(C[6a]C[6a]2){1|C<4>,1|S<2>,5|C<3>,5|H<1>}	129.8510	0.328	2	129.8510	0.108	2	130.5048	0.392	8	130.5201	0.345	9	130.5201	0.345	9	131.2497	3.745	22
727	727	927	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	B[6a]	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H)	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]2){1|C<4>,1|S<2>,5|C<3>,5|H<1>}	130.7227	0.547	6	130.7227	0.299	6	130.5048	0.392	8	130.5201	0.345	9	130.5201	0.345	9	131.2497	3.745	22
727	727	927	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	B[6a]	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H)	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a,6a]C)(C[6a]C[6a]2){1|S<2>,3|H<1>,5|C<3>}	130.6430	0.000	1	130.6430	0.000	1	130.6430	0.000	1	130.5201	0.345	9	130.5201	0.345	9	131.2497	3.745	22
727	727	927	6:SP2_SP2_SP2	C[5a,6]	C[5a,6,6a]	B[6,6a]	3:3:3:	3:3:3:	3:3:3:	B[6,6a]-3:C[5a,6,6a]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[5a,6a]-3:	C[6,6a,6a]-3:C[5a,6]-3:C[6a,6a]-3:	C[5a,6](B[6,6a]C[6,6a,6a]C[6a,6a])(C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)	C[5a,6,6a](C[5a,6]B[6,6a]C[5a])(C[6,6a]C[6,6a]C[6a])(C[5a,6a]C[6a]N[5a])	B[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6]C[5a,6,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])	C[5a,6](B[6,6a]C[6,6a,6a]C[6a,6a])(C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H){1|C<4>,6|C<3>}	C[5a,6,6a](C[5a,6]B[6,6a]C[5a])(C[6,6a]C[6,6a]C[6a])(C[5a,6a]C[6a]N[5a]){1|C<4>,3|H<1>,4|C<3>}	B[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5a,6]C[5a,6,6a]C[5a])(C[6a,6a]C[3x6a]C[6a]){1|N<3>,2|H<1>,7|C<3>}	116.5340	0.000	1	116.5340	0.000	1	116.5340	0.000	1	116.5340	0.000	1	116.5340	0.000	1	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a,6a]	3:3:3:	3:3:2:	3:3:3:	B[6a,6a]-3:C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[3x6a]-3:	C[5a,6a](B[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])	C[5a,6a](C[5a,6a]B[6a,6a]C[5a,6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a])	B[6a,6a](C[5a,6a]C[5a,6a]2)2(C[3x6a]C[3x6a]2)	C[5a,6a](B[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a]){8|C<3>}	C[5a,6a](C[5a,6a]B[6a,6a]C[5a,6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	B[6a,6a](C[5a,6a]C[5a,6a]2)2(C[3x6a]C[3x6a]2){2|S<2>,8|C<3>}	117.4750	0.045	2	117.4750	0.002	2	117.4750	0.002	2	118.3651	0.349	8	118.3651	0.349	8	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a,6a]	3:3:3:	3:3:2:	3:3:3:	B[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:N[6a,6a]-3:	C[5a,6a](B[6a,6a]C[5a,6a]N[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]B[6a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a])	B[6a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[6a,6a]C[5a,6a]2)	C[5a,6a](B[6a,6a]C[5a,6a]N[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|C<4>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]B[6a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	B[6a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[6a,6a]C[5a,6a]2){2|H<1>,2|S<2>,6|C<3>}	118.6618	0.256	6	118.6618	0.066	6	118.6618	0.066	6	118.3651	0.349	8	118.3651	0.349	8	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:B[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-3:C[6a]-3:	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,5a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a])	B[6a](C[5a,6a]C[5a,5a]C[5a,6a])(N[6a]C[6a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|N<3>,1|S<2>,4|C<3>}	B[6a](C[5a,6a]C[5a,5a]C[5a,6a])(N[6a]C[6a,6a]H)(C[6a]C[6a]2){2|H<1>,2|S<2>,5|C<3>}	117.7120	0.000	1	117.7120	0.000	1	117.7120	0.000	1	117.8258	1.360	13	117.8258	1.360	13	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6,6a]S[5a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[5a,6,6a]C[6])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6,6a]S[5a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[5a,6,6a]C[6])(C[6a]C[6a]2){1|C<4>,1|S<2>,5|C<3>,5|H<1>}	119.5610	0.007	2	119.5610	0.000	2	119.5610	0.000	2	117.8258	1.360	13	117.8258	1.360	13	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]2){1|C<4>,1|S<2>,5|C<3>,5|H<1>}	118.1340	0.286	2	118.1340	0.082	2	117.7987	0.112	6	117.8258	1.360	13	117.8258	1.360	13	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]2){1|C<4>,1|S<2>,5|C<3>,5|H<1>}	117.6310	0.216	4	117.6310	0.047	4	117.7987	0.112	6	117.8258	1.360	13	117.8258	1.360	13	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a,6a]C)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	B[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a,6a]C)(C[6a]C[6a]2){1|S<2>,3|H<1>,5|C<3>}	118.6760	0.000	1	118.6760	0.000	1	118.6760	0.000	1	117.8258	1.360	13	117.8258	1.360	13	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:B[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	B[6a](C[5a,6a]C[5a,6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a]){1|H<1>,1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|B<3>,1|H<1>,1|N<3>,4|C<3>}	B[6a](C[5a,6a]C[5a,6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]2){1|B<3>,1|S<2>,2|H<1>,5|C<3>}	117.2355	0.325	2	117.2355	0.105	2	116.4777	1.776	3	117.8258	1.360	13	117.8258	1.360	13	117.9632	1.064	22
727	727	927	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:B[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	B[6a](C[5a,6a]C[5a,6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a]){1|C<4>,1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|N<3>,5|C<3>}	B[6a](C[5a,6a]C[5a,6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,6|C<3>}	114.9620	0.000	1	114.9620	0.000	1	116.4777	1.776	3	117.8258	1.360	13	117.8258	1.360	13	117.9632	1.064	22
727	727	929	0:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6a]-3:S[6a]-2:	C[5a,6a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a])(S[6a]C[6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]S[6a])(C[6a]C[6a]H)	S[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]S)	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a])(S[6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]S[6a])(C[6a]C[6a]H){1|H<1>,1|S<2>,4|C<3>}	S[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]S){2|S<2>,3|C<3>}	127.4163	0.241	3	127.4163	0.058	3	127.4163	0.058	3	126.0365	7.655	4	126.0365	7.655	4	124.2235	6.436	21
727	727	929	0:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6a]-3:S[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])(S[6a]C[6a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]S[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)	S[6a](C[6a,6a]C[3x6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])(S[6a]C[6a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[6a])(C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	S[6a](C[6a,6a]C[3x6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,5|C<3>}	121.8970	0.000	1	121.8970	0.000	1	121.8970	0.000	1	126.0365	7.655	4	126.0365	7.655	4	124.2235	6.436	21
727	727	929	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	S[6a]	3:2:3:	3:2:4:	3:3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a,6a]-3:C[5,6a]-3:	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)	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]N[5])	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>}	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]N[5]){1|C<4>,1|N<3>,2|N<2>,2|S<2>}	130.9390	0.000	1	130.9390	0.000	1	130.9390	0.000	1	124.3660	3.424	15	123.7969	5.594	17	124.2235	6.436	21
727	727	929	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	S[6a]	3:2:3:	3:2:4:	3:3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-4:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[6a,6a])(C[5a]S[5a]C)	C[5a](C[5a,6a]C[5a,6a]S[6a])(S[5a]C[5a])(CH3)	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]S[6a])	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[6a,6a])(C[5a]S[5a]C){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a,6a]C[5a,6a]S[6a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|S<2>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]S[6a]){1|C<4>,2|C<3>,3|S<2>}	123.8965	0.356	14	123.8965	0.127	14	123.8965	0.127	14	124.3660	3.424	15	123.7969	5.594	17	124.2235	6.436	21
727	727	929	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	S[6a]	3:2:3:	3:3:1:	3:3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5,6a]-3:	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[5,6a])(C[5a]N[5a]O)	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O)	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[5])	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[5,6a])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O){1|C<3>,1|O<1>,1|S<2>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[5]){1|S<2>,2|C<3>,2|N<3>,2|O<1>}	119.5290	0.528	2	119.5290	0.278	2	119.5290	0.278	2	119.5290	0.278	2	123.7969	5.594	17	124.2235	6.436	21
727	727	929	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[6a]	3:2:2:	3:2:2:	3:3:	C[5,6a]-3:S[6a]-2:N[5]-2:	C[5,6a]-3:N[6a]-2:S[5]-2:	C[5a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]N[6a]S[5])(S[6a]C[5a,6a])(N[5]S[5])	C[5,6a](C[5,6a]S[6a]N[5])(N[6a]C[5a,6a])(S[5]S[5])	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]N[5])	C[5,6a](C[5,6a]N[6a]S[5])(S[6a]C[5a,6a])(N[5]S[5]){2|C<3>}	C[5,6a](C[5,6a]S[6a]N[5])(N[6a]C[5a,6a])(S[5]S[5]){1|C<3>,1|N<3>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]N[5]){1|C<4>,1|N<3>,2|N<2>,2|S<2>}	122.1350	0.000	1	122.1350	0.000	1	122.1350	0.000	1	122.1350	0.000	1	128.5675	22.464	4	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[6a]	3:2:2:	3:4:3:	3:3:	C[5,6a]-3:S[6a]-2:S[5]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(S[6a]C[6a,6a])(S[5]C[5])	C[5,6a](C[5,6a]S[6a]S[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O)	S[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]S[5])	C[5,6a](C[5,6a]C[6a]C[5])(S[6a]C[6a,6a])(S[5]C[5]){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]S[6a]S[5])(C[5]C[6a]C[5]H)(C[6a]C[6a,6a]O){1|N<2>,4|C<3>}	S[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]S[5]){1|C<4>,1|H<1>,4|C<3>}	127.8590	0.000	1	127.8590	0.000	1	127.8590	0.000	1	127.8590	0.000	1	128.5675	22.464	4	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	S[6a]	3:2:3:	3:2:3:	3:3:	C[5,6a]-3:S[6a]-2:C[5]-3:	C[5,6a]-3:S[6a]-2:C[5]-3:	C[5a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]S[6a]C[5])(S[6a]C[5a,6a])(C[5]N[5]O)	C[5,6a](C[5,6a]S[6a]C[5])(S[6a]C[5a,6a])(C[5]N[5]O)	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]S[6a]C[5])(S[6a]C[5a,6a])(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]S[6a]C[5])(S[6a]C[5a,6a])(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[5]){1|S<2>,2|C<3>,2|N<3>,2|O<1>}	132.1380	0.122	2	132.1380	0.015	2	132.1380	0.015	2	132.1380	0.015	2	128.5675	22.464	4	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[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[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a,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])	S[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,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>}	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>}	S[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	122.9703	0.341	3	122.9703	0.116	3	122.9703	0.116	3	125.9448	10.942	6	123.7983	8.862	31	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:S[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]S[5a]S[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a,6a]O)	S[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a]){1|N<2>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]S[5a]S[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a,6a]O){1|N<2>,4|C<3>}	S[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	127.9780	0.000	1	128.9193	0.695	3	128.9193	0.695	3	125.9448	10.942	6	123.7983	8.862	31	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:S[6a]-2:S[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]S[5a]S[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a,6a]O)	S[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a]){1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]S[5a]S[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a,6a]O){1|N<3>,4|C<3>}	S[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	129.3900	0.246	2	128.9193	0.695	3	128.9193	0.695	3	125.9448	10.942	6	123.7983	8.862	31	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:2:3:	3:2:3:	3:3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	C[5a,6a]-3:C[5,6a]-3:	C[5a,6a](C[5a,6a]N[5a]N[6a])(S[6a]C[5,6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[5a]S[6a])(N[6a]C[5,6a])(N[5a]N[5a]C)	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]N[5])	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>}	C[5a,6a](C[5a,6a]C[5a]S[6a])(N[6a]C[5,6a])(N[5a]N[5a]C){1|C<3>,1|C<4>,1|S<2>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]N[5]){1|C<4>,1|N<3>,2|N<2>,2|S<2>}	122.8920	0.000	1	122.8920	0.000	1	122.8920	0.000	1	123.6514	10.151	17	123.7983	8.862	31	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:2:3:	3:2:3:	3:3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[5,6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[5,6a])(C[5a]N[5a]O)	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[5])	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[5,6a])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[5,6a])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|C<3>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[5]){1|S<2>,2|C<3>,2|N<3>,2|O<1>}	132.0650	0.192	2	132.0650	0.037	2	132.0650	0.037	2	123.6514	10.151	17	123.7983	8.862	31	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:2:3:	3:2:3:	3:3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a,6a]-3:S[6a]-2:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[6a,6a])(C[5a]S[5a]C)	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[6a,6a])(C[5a]S[5a]C)	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]S[6a])	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[6a,6a])(C[5a]S[5a]C){1|C<3>,1|C<4>,1|S<2>}	C[5a,6a](C[5a,6a]C[5a]S[6a])(S[6a]C[6a,6a])(C[5a]S[5a]C){1|C<3>,1|C<4>,1|S<2>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]S[6a]){1|C<4>,2|C<3>,3|S<2>}	122.5036	0.370	14	122.5036	0.137	14	122.5036	0.137	14	123.6514	10.151	17	123.7983	8.862	31	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:3:2:	3:3:2:	3:2:	C[5a,6a]-3:N[5a]-3:S[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[6a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]C)(S[6a]S[6a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]N[5a]S[6a])(S[5a]C[5a])	S[6a](C[5a,6a]C[5a,6a]N[5a])(S[6a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]C)(S[6a]S[6a]){1|C<3>,1|S<1>,1|S<2>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]N[5a]S[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|S<1>,1|S<2>}	S[6a](C[5a,6a]C[5a,6a]N[5a])(S[6a]C[5a,6a]){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	121.6088	0.456	4	121.6088	0.208	4	121.6088	0.208	4	121.6088	0.208	4	123.7983	8.862	31	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a,6a]-3:S[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:S[6a]-2:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a])(S[6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a])(S[6a]C[6a])	S[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]S)	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a])(S[6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6a]C[5a,6a]S[6a])(S[6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	S[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]S){2|S<2>,3|C<3>}	123.2703	0.202	3	123.2703	0.041	3	123.2703	0.041	3	123.3922	0.087	4	123.7983	8.862	31	124.3433	12.171	35
727	727	929	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	S[6a]	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a,6a]-3:S[6a]-2:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[6a,6a]-3:C[5a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])(S[6a]C[6a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]S[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a])	S[6a](C[6a,6a]C[3x6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]S[5a])(S[6a]C[6a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	S[6a](C[6a,6a]C[3x6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,5|C<3>}	123.7580	0.000	1	123.7580	0.000	1	123.7580	0.000	1	123.3922	0.087	4	123.7983	8.862	31	124.3433	12.171	35
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5,5a,6]-3:N[5a]-3:C-3:	C[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO)	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]C)	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]C){1|C<3>,1|O<2>,5|H<1>}	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	133.9075	0.600	2	133.9075	0.360	2	133.9075	0.360	2	133.9075	0.360	2	133.9075	0.360	2	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5,5a]-3:N[5a]-2:C-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]N[5a])(CC[6a]O)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]N[5a]C[5])(C[5a]N[5a]C)	C(C[5a]C[5,5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,2|C<3>}	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>}	C(C[5a]C[5,5a]N[5a])(C[6a]C[6a]2)(O)	126.5860	0.707	4	126.5860	0.499	4	126.5860	0.499	4	126.5860	0.499	4	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:H-1:O-1:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	C(C[5a]C[5,5a]N[5a])(H)(O)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5,5a]N[5a])(H)(O)	127.3460	0.000	1	127.3460	0.000	1	127.3460	0.000	1	127.3460	0.000	1	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5,5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:O[5]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O)	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]C)(O[5]C[5])	C(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|C<4>}	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]C)(O[5]C[5]){1|N<2>,3|C<3>}	C(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)	128.4680	0.000	1	128.4680	0.000	1	128.4680	0.000	1	129.8115	3.610	2	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	N[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5])	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5]){1|O<1>,2|C<3>,2|C<4>}	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	131.1550	0.000	1	131.1550	0.000	1	131.1550	0.000	1	129.8115	3.610	2	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:C[5a,6a]-3:C-3:	C[5,5a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	130.4100	0.000	1	130.4100	0.000	1	130.4100	0.000	1	128.8972	20.752	6	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(COO)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]C)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5,5a]C[5a])(OC)(O)	123.1080	0.000	1	123.1080	0.000	1	123.1080	0.000	1	128.8972	20.752	6	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:N[5a,6]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	C[5,5a](C[5,5a]C[5a,6]C[5])(C[5a]N[5a,6]C)(C[5]N[5]O)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6]C[5])(C[5a]N[5a,6]C)(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>}	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	129.5100	0.000	1	129.6940	0.068	2	129.6940	0.068	2	128.8972	20.752	6	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:N[5a,6]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	C[5,5a](C[5,5a]C[5a,6]C[5])(C[5a]N[5a,6]C)(C[5]N[5]O)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6]C[5])(C[5a]N[5a,6]C)(C[5]N[5]O){1|O<1>,3|C<3>}	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	129.8780	0.000	1	129.6940	0.068	2	129.6940	0.068	2	128.8972	20.752	6	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:N[5a,6]-3:C-3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a,6]C[5])(C[5a]N[5a,6]C)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO){6|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a,6]C[5])(C[5a]N[5a,6]C){1|H<1>,1|O<1>,4|C<3>}	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	124.6250	0.000	1	124.6250	0.000	1	124.6250	0.000	1	128.8972	20.752	6	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:N[5a]-3:C-3:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO)	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(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO){1|C<4>,2|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>}	C(C[5a]C[5,5a]N[5a])(OC)(O)	135.8520	0.000	1	135.8520	0.000	1	135.8520	0.000	1	128.8972	20.752	6	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]C)(C[5]N[5]O)	C(C[5a]C[5,5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5]){1|N<3>,1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]C)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5a]C[5,5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	129.9142	0.502	10	129.9142	0.252	10	129.9142	0.252	10	128.4194	6.245	14	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5,5a](C[5,5a]C[5a]N[5])(C[5a]N[5a]C)(N[5]C[5]H)	C(C[5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5,5a]C[5,5a]N[5])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|H<1>,1|N<3>,2|C<3>}	C[5,5a](C[5,5a]C[5a]N[5])(C[5a]N[5a]C)(N[5]C[5]H){1|Ni<4>,1|C<3>,2|H<1>}	C(C[5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.3905	0.503	2	124.3905	0.253	2	124.6822	0.239	4	128.4194	6.245	14	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5,5a](C[5,5a]C[5a]N[5])(C[5a]N[5a]C)(N[5]C[5]H)	C(C[5a]C[5,5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5,5a]C[5,5a]N[5])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|H<1>,1|N<3>,2|C<3>}	C[5,5a](C[5,5a]C[5a]N[5])(C[5a]N[5a]C)(N[5]C[5]H){1|Ni<4>,1|C<3>,2|H<1>}	C(C[5a]C[5,5a]N[5a])2(C[6a]C[6a]2)	124.9740	0.352	2	124.9740	0.124	2	124.6822	0.239	4	128.4194	6.245	14	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5,5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:H-1:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C(C[5a]C[5,5a]C[5a])(H)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|C<3>,1|S<4>,4|H<1>}	C(C[5a]C[5,5a]C[5a])(H)(O)	124.9170	0.000	1	124.9170	0.000	1	124.9170	0.000	1	124.9170	0.000	1	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:N-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C(C[5a]C[5,5a]C[5a])(NC[6a])(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|N<3>,4|H<1>}	C(C[5a]C[5,5a]C[5a])(NC[6a])(O)	129.2630	0.257	2	129.2630	0.066	2	129.2630	0.066	2	126.8265	4.663	8	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|N<3>,4|H<1>}	C(C[5a]C[5,5a]C[5a])(OC)(O)	126.5340	0.000	1	126.5340	0.000	1	126.5340	0.000	1	126.8265	4.663	8	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]CH)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,3|C<4>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]CH){1|C<3>,5|H<1>}	C(C[5a]C[5,5a]C[5a])(OC)(O)	127.1645	0.381	2	127.1645	0.145	2	126.2000	2.863	3	126.8265	4.663	8	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[6a]N[5a])(COO)	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]S[5]HH)	C(C[5a]C[5,5a]C[5a])(OC)(O)	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>}	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]S[5]HH){1|C<3>,2|H<1>,2|O<1>}	C(C[5a]C[5,5a]C[5a])(OC)(O)	124.2710	0.000	1	124.2710	0.000	1	126.2000	2.863	3	126.8265	4.663	8	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]CH){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	123.2330	0.000	1	123.2330	0.000	1	125.4760	10.062	2	126.8265	4.663	8	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HN)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HN){1|O<2>,2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	127.7190	0.000	1	127.7190	0.000	1	125.4760	10.062	2	126.8265	4.663	8	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CC[6a]O)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HH)	C(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(C[5]C[5]HH){2|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)	127.7830	0.000	1	127.7830	0.000	1	127.7830	0.000	1	127.7830	0.000	1	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	3:4:3:	3:1:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	N[5,5a]-3:C[3,5]-4:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[3,5])(CHO)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[3,5]C[3,5]C[3]C)(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]C[5,5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[3,5])(CHO){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[3,5]C[3,5]C[3]C)(C[5a]C[5a,6a]C){2|C<3>,5|H<1>}	C(C[5a]C[5a,6a]C[5,5a])(H)(O)	125.7170	0.000	1	125.7170	0.000	1	125.7170	0.000	1	125.7170	0.000	1	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5,5a]	C	3:3:3:	4:3:3:	3:2:1:	C[5,5a]-3:N[5a]-3:C-3:	C[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO)	C[5,5a](C[5,5]C[5,5a]C[5,6a]C[5])(C[5,5a]C[5,5a]C[5a])(C[5a]N[5a]C)	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5,5a](C[5,5]C[5,5a]C[5,6a]C[5])(C[5,5a]C[5,5a]C[5a])(C[5a]N[5a]C){2|N<3>,3|C<3>,4|H<1>}	C(C[5a]C[5,5a]N[5a])(OC)(O)	133.6940	0.000	2	133.6940	0.000	2	133.6940	0.000	2	133.6940	0.000	2	128.1246	8.589	40	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a,5a]-3:S[5a]-2:C-3:	N[5a,5a]-3:N[5a]-2:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	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)	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H){1|S<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(C[5a]S[5a]C){1|S<1>,2|C<3>}	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	125.8040	0.000	1	125.8040	0.000	1	125.8040	0.000	1	125.8040	0.000	1	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N-2:Cl-1:	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CClN)	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C)	C(C[5a]C[5a,5a]S[5a])(NS)(Cl)	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CClN){1|C<4>,1|N<2>,1|N<3>}	C[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]C)(C[5a]S[5a]C){1|C<4>}	C(C[5a]C[5a,5a]S[5a])(NS)(Cl)	129.1683	1.075	3	129.1683	1.155	3	129.1683	1.155	3	129.1683	1.155	3	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,5a]-3:N[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCO)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]N[5a])(C[5a]N[5a]C)	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCO){1|N<3>,3|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>}	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	127.8500	0.670	2	127.8500	0.449	2	127.8500	0.449	2	127.8500	0.449	2	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:2:3:	3:3:3:	3:4:3:	C[5a,5a]-3:N[5a]-2:C-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]N[5a])(CCC)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(C[5a]N[5a]C)	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]N[5a])(CCC){3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(C[5a]N[5a]C){2|C<3>}	C(C[5a]C[5a,5a]N[5a])(CH3)(CHH)	132.3845	0.415	2	132.3845	0.172	2	132.3845	0.172	2	132.3845	0.172	2	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:2:	3:3:3:	3:3:3:	C[5a,5a]-3:C-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(CC[6a]C[5])(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C(C[5a]C[5a,5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	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>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5a,5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.8405	0.398	2	126.8405	0.158	2	126.8405	0.158	2	126.8405	0.158	2	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(COO)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(COO){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){3|C<3>}	C(C[5a]C[5a,5a]C[5a])(OC)(O)	124.0340	0.000	1	124.0340	0.000	1	124.0340	0.000	1	124.0340	0.000	1	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,2|H<1>}	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	126.2260	0.000	1	126.2260	0.000	1	126.2260	0.000	1	121.7025	40.924	2	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO)	C[5a,5a](C[5a,5a]N[5a]O[5a])(C[5a]C[5a]C)(S[5a]S[5a])	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO){1|N<2>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]O[5a])(C[5a]C[5a]C)(S[5a]S[5a]){1|O<1>}	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	117.1790	0.000	1	117.1790	0.000	1	117.1790	0.000	1	121.7025	40.924	2	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO)	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO){1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C(C[5a]C[5a,5a]C[5a])(OC)(O)	126.1830	0.000	1	126.1830	0.000	1	126.1830	0.000	1	131.9998	44.657	4	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO){1|C<2>,1|C<4>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<2>,3|C<3>}	C(C[5a]C[5a,5a]C[5a])(OC)(O)	126.2420	0.000	1	126.2420	0.000	1	126.2420	0.000	1	131.9998	44.657	4	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO)	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)2	C(C[5a]C[5a,5a]N[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)2{1|Ni<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5a,5a]N[5a])(OC)(O)	137.7870	0.000	2	137.7870	0.000	2	137.7870	0.000	2	131.9998	44.657	4	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]2)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]C)(C[5a]C[5a]H)	C(C[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]C)(C[5a]C[5a]H){1|H<1>,2|C<3>}	C(C[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)2	126.3600	0.000	1	126.3600	0.000	1	126.3600	0.000	1	129.7959	19.082	11	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CC[6a]C)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C)	C(C[5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CC[6a]C){1|C<4>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(CHH)	129.3530	0.000	1	129.3530	0.000	1	129.3530	0.000	1	129.7959	19.082	11	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a,5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	128.4030	0.071	2	128.4030	0.005	2	128.4030	0.005	2	129.7959	19.082	11	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)2	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|C<4>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)2{1|Ni<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.7710	0.000	2	126.8005	0.001	4	126.8005	0.001	4	129.7959	19.082	11	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)2	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)2{1|Ni<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.8300	0.000	2	126.8005	0.001	4	126.8005	0.001	4	129.7959	19.082	11	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[5a]N[5a]C)	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC){1|C<4>,1|S<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(C[5a]N[5a]C){2|C<3>,2|C<4>}	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	132.0940	0.000	1	132.0940	0.000	1	132.0940	0.000	1	129.7959	19.082	11	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:N[5a]-3:C-3:	N[5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a,5a](N[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(C[5a]N[5a]C)	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|N<2>,3|C<3>}	C[5a,5a](N[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(C[5a]N[5a]C){1|Ni<4>,4|C<3>}	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	137.9700	0.349	2	137.9700	0.122	2	137.9700	0.122	2	129.7959	19.082	11	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCN)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(C[5a]N[5a]C)	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCN){1|H<1>,2|N<2>,3|C<3>}	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>}	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	125.8705	0.564	2	125.8705	0.318	2	125.8705	0.318	2	125.8705	0.318	2	128.7464	20.900	30	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6,6]	C	3:3:3:	3:4:3:	3:3:1:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H)	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]C)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]C){1|C<4>,2|C<3>,5|H<1>}	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(H)	127.9248	1.255	4	127.9248	1.576	4	127.9248	1.576	4	126.0600	1.842	20	126.5059	4.320	28	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6,6]	C	3:3:3:	3:4:3:	3:3:1:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Ni)(CC[5a]H)	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6,6a]2H)(C[5a]N[5a]C)	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Ni)(CC[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6,6a]2H)(C[5a]N[5a]C){1|Ni<4>,1|H<1>,5|C<3>}	C(C[5a]C[5a,6,6]N[5a])2(H)	125.0735	0.779	4	125.0735	0.608	4	125.5938	0.859	16	126.0600	1.842	20	126.5059	4.320	28	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6,6]	C	3:3:3:	3:4:3:	3:3:1:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Ni)(CC[5a]H)	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]C)	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Ni)(CC[5a]H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]C){1|Ni<4>,1|C<4>,2|C<3>,4|H<1>}	C(C[5a]C[5a,6,6]N[5a])2(H)	125.4476	0.956	8	125.4476	0.914	8	125.5938	0.859	16	126.0600	1.842	20	126.5059	4.320	28	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6,6]	C	3:3:3:	3:4:3:	3:3:1:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Zn)(CC[5a]H)	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6,6a]2H)(C[5a]N[5a]C)	C(C[5a]C[5a,6,6]N[5a])2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Zn)(CC[5a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6,6a]2H)(C[5a]N[5a]C){1|Zn<4>,1|H<1>,5|C<3>}	C(C[5a]C[5a,6,6]N[5a])2(H)	126.4062	0.505	4	126.4062	0.255	4	125.5938	0.859	16	126.0600	1.842	20	126.5059	4.320	28	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6,6]	C	3:3:3:	3:4:3:	3:3:3:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]C)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(C[6a]C[6a]2)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,2|C<3>,2|C<4>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]C){1|C<4>,2|C<3>,5|H<1>}	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(C[6a]C[6a]2)	128.6890	0.000	1	128.6890	0.000	1	128.6890	0.000	1	125.6120	2.976	5	126.5059	4.320	28	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6,6]	C	3:3:3:	3:4:3:	3:3:3:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Zn)(CC[5a]C[6a])	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6,6a]2H)(C[5a]N[5a]C)	C(C[5a]C[5a,6,6]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]Zn)(CC[5a]C[6a]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6,6a]2H)(C[5a]N[5a]C){1|Zn<4>,1|H<1>,5|C<3>}	C(C[5a]C[5a,6,6]N[5a])2(C[6a]C[6a]2)	124.8427	0.152	4	124.8427	0.023	4	124.8427	0.023	4	125.6120	2.976	5	126.5059	4.320	28	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6,6]	C	3:3:3:	3:4:3:	3:3:4:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C)	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]C)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(CF3)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C){1|H<1>,2|C<3>,2|C<4>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]C){1|C<4>,2|C<3>,5|H<1>}	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(CF3)	130.9683	1.004	3	130.9683	1.009	3	130.9683	1.009	3	130.9683	1.009	3	126.5059	4.320	28	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:1:1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]S[5a])(H)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO){1|C<4>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6]){1|C<4>,3|H<1>}	C(C[5a]C[5a,6]S[5a])(H)(O)	127.3190	0.000	1	127.3190	0.000	1	127.3190	0.000	1	127.3190	0.000	1	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6])	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|H<1>,2|C<4>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]){1|N<2>,2|C<4>,3|H<1>}	C(C[5a]C[5a,6]N[5a])(NH)(O)	124.6830	0.059	4	124.6830	0.003	4	124.6830	0.003	4	126.8431	4.196	12	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:S[6]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]C[5a])(COO)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(S[6]C[6])	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]C[5a])(COO){1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(S[6]C[6]){1|H<1>,3|C<3>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	125.2160	0.000	1	125.2160	0.000	1	127.8297	2.976	6	126.8431	4.196	12	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:S[6]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]N[5a])(COO)	C[5a,6](N[5a,6]N[5a]N[6])(C[5a]N[5a]C)(S[6]C[6])	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]N[5a])(COO){1|C<4>,1|N<3>}	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>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	128.3524	1.293	5	128.3524	1.671	5	127.8297	2.976	6	126.8431	4.196	12	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:2:1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]S[5a])(NC[5a])(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6]){1|C<4>,3|H<1>}	C(C[5a]C[5a,6]S[5a])(NC[5a])(H)	129.4390	0.000	1	129.4390	0.000	1	129.4390	0.000	1	126.8431	4.196	12	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:2:1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6,6a])	C(C[5a]C[5a,6]S[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6,6a]){1|H<1>,2|C<3>}	C(C[5a]C[5a,6]S[5a])(OC)(O)	126.9680	0.000	1	126.9680	0.000	1	126.9680	0.000	1	126.8431	4.196	12	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:3:1:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]S[5a])(CC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6]){1|C<4>,3|H<1>}	C(C[5a]C[5a,6]S[5a])(CC[6a]H)(H)	125.0460	0.000	1	125.0460	0.000	1	125.0460	0.000	1	125.0460	0.000	1	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:3:2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|Br<1>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6]){1|Br<1>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	126.9190	0.000	1	126.8500	0.010	2	127.8213	2.835	3	128.1720	2.382	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:3:2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6]){1|C<4>,3|H<1>}	C(C[5a]C[5a,6]S[5a])(CCC)(CN)	126.7810	0.000	1	126.8500	0.010	2	127.8213	2.835	3	128.1720	2.382	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:3:2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6]){1|C<4>,3|H<1>}	C(C[5a]C[5a,6]S[5a])(CC[5a]H)(CN)	129.7640	0.000	1	129.7640	0.000	1	127.8213	2.835	3	128.1720	2.382	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:2:	3:3:2:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-3:S-2:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS){1|C<3>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]C)(O[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	129.2240	0.000	1	129.2240	0.000	1	129.2240	0.000	1	128.1720	2.382	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	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>}	C(C[5a]C[5a,6]N[5a])(NH)(O)	124.4760	0.000	2	124.4760	0.000	2	124.4760	0.000	2	124.4760	0.000	2	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C)	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O){3|C<4>}	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>}	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	131.9320	0.000	1	131.9320	0.000	1	127.6450	36.757	2	124.9269	4.018	19	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]H)	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O){1|H<1>,2|C<4>}	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>}	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	123.3580	0.000	1	123.3580	0.000	1	127.6450	36.757	2	124.9269	4.018	19	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	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>}	C(C[5a]C[5a,6]N[5a])(NHH)(O)	125.4625	0.582	2	124.4899	1.021	16	124.6072	1.191	17	124.9269	4.018	19	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	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>}	C(C[5a]C[5a,6]N[5a])(NHH)(O)	124.3509	0.993	14	124.4899	1.021	16	124.6072	1.191	17	124.9269	4.018	19	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D)	C(C[5a]C[5a,6]N[5a])(NDD)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|D<1>,1|H<1>,2|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D){1|C<4>,1|N<3>,4|H<1>}	C(C[5a]C[5a,6]N[5a])(NDD)(O)	126.4840	0.000	1	126.4840	0.000	1	124.6072	1.191	17	124.9269	4.018	19	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]S[6]HH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|S<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]N[5a]C)(C[6]S[6]HH){3|C<3>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	126.5345	0.534	2	126.5345	0.285	2	127.1218	3.038	4	128.2812	9.000	5	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]N[5a])(OC[5])(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|C<3>,1|C<4>,3|H<1>}	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>}	C(C[5a]C[5a,6]N[5a])(OC[5])(O)	125.7790	0.000	1	125.7790	0.000	1	127.1218	3.038	4	128.2812	9.000	5	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]N[6]HH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|N<3>,2|C<4>,2|H<1>}	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>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	129.6390	0.000	1	129.6390	0.000	1	127.1218	3.038	4	128.2812	9.000	5	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:2:1:	C[5a,6]-3:O[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHN)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]O[5a])(NO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHN){2|C<4>,2|H<1>}	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>}	C(C[5a]C[5a,6]O[5a])(NO)(H)	132.9190	0.000	1	132.9190	0.000	1	132.9190	0.000	1	128.2812	9.000	5	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:3:1:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CNO)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CNO){1|C<4>,2|C<3>,2|H<1>}	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>}	C(C[5a]C[5a,6]N[5a])(NHH)(O)	127.5150	0.000	1	127.5150	0.000	1	127.5150	0.000	1	128.1635	0.841	2	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:3:1:	C[5a,6]-3:O[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6a]O)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6]O[5a])(C[6a]C[6a]2)(O)	128.8120	0.000	1	128.8120	0.000	1	128.8120	0.000	1	128.1635	0.841	2	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:4:1:	C[5a,6]-3:O[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO)	C[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]O[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]O[5a]C)(C[6]C[6]HH){1|C<4>,2|O<2>,3|H<1>}	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	133.4200	0.000	2	133.4200	0.000	2	132.7780	0.411	6	132.6691	0.425	7	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:4:1:	C[5a,6]-3:O[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	132.4570	0.522	4	132.4570	0.272	4	132.7780	0.411	6	132.6691	0.425	7	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:4:1:	C[5a,6]-3:O[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6]O){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]C)(C[6]C[6]HH){1|C<4>,5|H<1>}	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	132.0160	0.000	1	132.0160	0.000	1	132.0160	0.000	1	132.6691	0.425	7	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	4:3:3:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,6]C[5,6])(N[5a]N[5a])(COO)	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(C[5a]C[5a,6]N[5a])(OC)(O)	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>}	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>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	126.9680	0.000	1	126.9680	0.000	1	126.9680	0.000	1	127.1473	5.655	3	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:2:3:	4:3:3:	3:2:1:	C[5a,6]-3:N[5a]-2:C-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO)	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(C[5a]C[5a,6]N[5a])(OC)(O)	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>}	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>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	127.2370	3.356	2	127.2370	11.262	2	127.2370	11.262	2	127.1473	5.655	3	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]O[5a]H)(CC[6a]O)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]O[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]C)(O[6]C[6]){1|O<1>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	130.5840	0.000	1	130.5840	0.000	1	130.5840	0.000	1	128.7785	5.149	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(O[6]C[3x6])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O){2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(O[6]C[3x6]){1|O<2>,2|C<4>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	129.2370	0.000	1	129.2370	0.000	1	129.5265	0.168	2	128.7785	5.149	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O){2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(O[6]C[6]){1|H<1>,1|O<2>,4|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	129.8160	0.000	1	129.8160	0.000	1	129.5265	0.168	2	128.7785	5.149	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]N[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]N[5a]C)(O[6]C[6]){1|C<4>,4|H<1>}	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	125.4770	0.000	1	125.4770	0.000	1	125.4770	0.000	1	128.7785	5.149	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	C(C[5a]C[5a,6]C[5a])(CH3)(H)	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH){1|B<4>,1|C<3>,1|N<2>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	C(C[5a]C[5a,6]C[5a])(CH3)(H)	124.1890	0.000	1	124.1890	0.000	1	124.1890	0.000	1	129.1140	48.511	2	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(O[6]C[6])	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO){2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(O[6]C[6]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(CC3)(O)	134.0390	0.000	1	134.0390	0.000	1	134.0390	0.000	1	129.1140	48.511	2	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CHO)	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	126.9830	0.000	1	126.9830	0.000	1	126.9830	0.000	1	125.7210	2.438	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(CHO)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H)	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(CHO){1|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H){1|H<1>,4|C<3>}	C(C[5a]C[5a,6]C[5a])(H)(O)	126.9710	0.000	1	126.9710	0.000	1	126.9710	0.000	1	125.7210	2.438	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H)	C(C[5a]C[5a,6]C[5a])(H)(O)	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>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|H<1>,4|C<3>}	C(C[5a]C[5a,6]C[5a])(H)(O)	123.7570	0.000	1	124.4650	1.003	2	124.4650	1.003	2	125.7210	2.438	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H)	C(C[5a]C[5a,6]C[5a])(H)(O)	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>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(H)(O)	125.1730	0.000	1	124.4650	1.003	2	124.4650	1.003	2	125.7210	2.438	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO)	C[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6,6a]O)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6,6a]O){1|O<1>,4|C<3>}	C(C[5a]C[5a,6]2)(OC)(O)	133.0415	0.238	2	133.0415	0.057	2	130.1723	24.725	3	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6,6a]O)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6]C[5a,6]C[6])(COO){1|O<1>,5|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6,6a]O){1|O<1>,4|C<3>}	C(C[5a]C[5a,6]2)(OC)(O)	124.4340	0.000	1	124.4340	0.000	1	130.1723	24.725	3	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a,6]N[5a,6])(COO)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a,6]N[5a,6])(COO){1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C){2|C<4>,3|C<3>,3|H<1>}	C(C[5a]C[5a,6]2)(OC)(O)	122.8217	0.116	3	122.8217	0.013	3	122.8217	0.013	3	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a,6]N[5a,6])(COO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]C)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a,6]N[5a,6])(COO){1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]C){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(C[5a]C[5a,6]2)(OC)(O)	130.2907	0.055	3	130.2907	0.003	3	130.2907	0.003	3	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6]C[5a,6]C[6])(COO){1|O<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C){2|H<1>,5|C<3>}	C(C[5a]C[5a,6]2)(OC)(O)	128.1100	0.000	1	128.1100	0.000	1	128.1100	0.000	1	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a,6]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6]2)(OC)(O)	120.1135	0.098	2	120.1135	0.010	2	120.1135	0.010	2	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(COO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H)	C(C[5a]C[5a,6]C[5a])(OC[6])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(COO){1|C<2>,1|C<3>,1|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5a,6]C[5a])(OC[6])(O)	125.9020	0.000	1	125.9020	0.000	1	125.9020	0.000	1	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C[6a])(COO)	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C[6a])(COO){1|N<3>,2|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[5a]C){2|C<4>,3|C<3>,3|H<1>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	123.6550	0.000	1	123.6550	0.000	1	126.8385	20.269	2	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]C)(COO)	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(OC)(O)	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>}	C[5a,6](C[5a,6]N[5a,6]C[5a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]C){2|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	130.0220	0.000	1	130.0220	0.000	1	126.8385	20.269	2	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]C){1|O<2>,2|H<1>,4|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	125.6240	0.000	1	125.6240	0.000	1	125.6240	0.000	1	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO){1|C<4>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]C){1|C<4>,3|C<3>,3|H<1>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	128.4030	0.000	1	128.4030	0.000	1	128.4030	0.000	1	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]C)(C[6]C[6]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	123.3900	0.000	1	123.3900	0.000	1	123.3900	0.000	1	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:N[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]C)(C[6]C[6,6a]O)	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]C)(C[6]C[6,6a]O){1|O<1>,2|C<3>,2|C<4>}	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	131.8140	0.000	1	131.8140	0.000	1	131.8140	0.000	1	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C){1|O<1>,2|C<4>,3|H<1>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	138.4265	2.695	2	138.4265	7.262	2	138.4265	7.262	2	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(C[5a]N[5a]C)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO){1|O<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(C[5a]N[5a]C){1|C<4>,1|O<1>,3|C<3>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	130.8605	0.375	2	130.8605	0.141	2	130.8605	0.141	2	128.0685	27.014	23	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(CC[6a]O)	C[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6,6a]O)	C(C[5a]C[5a,6]2)(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(CC[6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6,6a]O){1|O<1>,4|C<3>}	C(C[5a]C[5a,6]2)(C[6a]C[6a]2)(O)	131.0445	0.870	2	131.0445	0.758	2	131.0445	0.758	2	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a,6]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(CC[6a]O)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H)	C(C[5a]C[5a,6]2)(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(CC[6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]C)(C[6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a,6]2)(C[6a]C[6a]2)(O)	122.6255	0.521	2	122.6255	0.272	2	122.6255	0.272	2	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCH)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]C[5a,6])(CCC)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a,6])(CCC)(H)	123.4720	0.000	1	123.4720	0.000	1	123.4720	0.000	1	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[5a]O)	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[5a]O){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]C){1|O<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	128.1050	0.000	1	128.1050	0.000	1	128.1050	0.000	1	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(CC[6a]O){1|O<1>,5|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]C){1|O<1>,4|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	128.1445	0.183	2	128.1445	0.034	2	128.0140	0.068	3	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[6a]O)	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[6a]O){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]C){1|O<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	127.7530	0.000	1	127.7530	0.000	1	128.0140	0.068	3	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]S)(CC[5a]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]S)(CC[5a]O){3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]C){1|H<1>,1|O<1>,1|S<2>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	128.7620	0.000	1	128.7620	0.000	1	128.7620	0.000	1	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	126.9600	0.000	1	126.9600	0.000	1	128.1403	1.157	4	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,3|C<3>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	128.5337	0.898	3	128.5337	0.807	3	128.1403	1.157	4	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCH)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(CHH)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCH){1|Ga<5>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>,3|N<3>}	C(C[5a]C[5a,6]C[5a])(CHH)(H)	123.9340	0.006	2	123.9340	0.000	2	123.9340	0.000	2	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]O)	C[5a,6](C[5a,6]N[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6,6a]O)	C(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6,6a]O){1|O<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	131.1850	0.000	1	131.1850	0.000	1	131.1850	0.000	1	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,5a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O)	C[5a,6](C[5a,6]C[5a,5a]C[6])(C[6,6a]C[6,6a]C[6a])(C[5a]N[5a,5a]C)	C(C[5a]N[5a,5a]C[5a,6])(C[6a]C[6a]2)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O){1|C<4>,1|S<2>,4|C<3>}	C[5a,6](C[5a,6]C[5a,5a]C[6])(C[6,6a]C[6,6a]C[6a])(C[5a]N[5a,5a]C){1|O<2>,1|S<2>,2|H<1>,4|C<3>}	C(C[5a]N[5a,5a]C[5a,6])(C[6a]C[6a]2)(O)	131.7063	0.752	3	131.7063	0.566	3	131.7063	0.566	3	127.9227	9.871	20	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]C)(C[6]C[6]H)	C(C[5a]C[5a,6]C[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]C)(C[6]C[6]H){1|Rh<5>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6]C[5a])(CCC)(CN)	127.1590	0.000	1	127.1590	0.000	1	127.1590	0.000	1	127.1590	0.000	1	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCO)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCO){1|O<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]C){1|C<4>,1|O<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(CH3)(O)	131.5530	0.000	1	131.5530	0.000	1	131.5530	0.000	1	129.7933	2.736	3	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(CCO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(CH3)(O)	129.5570	0.000	1	129.5570	0.000	1	129.5570	0.000	1	129.7933	2.736	3	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CCO)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CCO){1|C<4>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a,6]C[5a])(CH3)(O)	128.2700	0.000	1	128.2700	0.000	1	128.2700	0.000	1	129.7933	2.736	3	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:1:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CHO)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CH)	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CHO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CH){1|C<4>,2|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	124.3070	0.000	1	124.3070	0.000	1	124.3070	0.000	1	124.3070	0.000	1	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)(COO)	C[5a,6](C[5a,6,6]N[5a,6]C[6,6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)(COO){2|H<1>,3|C<4>}	C[5a,6](C[5a,6,6]N[5a,6]C[6,6])(C[5a]C[5a]C)(C[6]C[6]HH){1|N<3>,2|C<4>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	125.8710	0.000	1	125.8710	0.000	1	125.8710	0.000	1	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO)	C[5a,6](C[5a,6,6a]C[5,6,6a]N[5a,6a])(C[5a]C[5a]C)(C[6]C[6]CC)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO){2|C<4>,3|C<3>}	C[5a,6](C[5a,6,6a]C[5,6,6a]N[5a,6a])(C[5a]C[5a]C)(C[6]C[6]CC){1|H<1>,4|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	126.5880	0.000	1	126.5880	0.000	1	126.5880	0.000	1	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<2>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	122.0310	0.000	1	125.9140	30.155	2	125.9140	30.155	2	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<3>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	129.7970	0.000	1	125.9140	30.155	2	125.9140	30.155	2	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	123.1600	0.000	1	123.1600	0.000	1	127.0558	5.167	10	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<2>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	122.3900	0.000	1	127.4887	3.704	9	127.0558	5.167	10	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<3>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	128.1805	0.094	4	127.4887	3.704	9	127.0558	5.167	10	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){2|N<3>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	128.0715	0.336	4	127.4887	3.704	9	127.0558	5.167	10	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]S[6]HH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]S[6]HH){4|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	122.7290	0.000	1	122.7290	0.000	1	122.7290	0.000	1	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO)	C[5a,6](C[5a,6]C[6,6]C[5a])(C[5a]N[5a]C)(C[6]O[6]HO)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO){1|C<4>,2|H<1>,2|O<2>}	C[5a,6](C[5a,6]C[6,6]C[5a])(C[5a]N[5a]C)(C[6]O[6]HO){1|C<4>,1|O<2>,3|H<1>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	131.7510	0.000	1	131.7510	0.000	1	132.2995	0.602	2	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO)	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO){1|C<3>,1|C<4>,2|H<1>}	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>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	132.8480	0.000	1	132.8480	0.000	1	132.2995	0.602	2	127.1866	9.682	17	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<2>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	122.6923	0.531	3	126.0650	10.512	7	126.0650	10.512	7	124.5488	10.945	22	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<3>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	128.5945	0.964	4	126.0650	10.512	7	126.0650	10.512	7	124.5488	10.945	22	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<3>,1|N<2>,3|H<1>}	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	122.3240	0.000	1	123.5482	11.220	13	123.5482	11.220	13	124.5488	10.945	22	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<2>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	121.7353	0.242	8	123.5482	11.220	13	123.5482	11.220	13	124.5488	10.945	22	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<3>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	129.3783	0.822	3	123.5482	11.220	13	123.5482	11.220	13	124.5488	10.945	22	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|N<2>,1|N<3>,4|H<1>}	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	121.7850	0.000	1	123.5482	11.220	13	123.5482	11.220	13	124.5488	10.945	22	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO){1|O<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	125.4670	0.000	1	125.4670	0.000	1	125.4670	0.000	1	124.5488	10.945	22	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]CH)	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H){1|H<1>,4|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]CH){2|C<4>,5|H<1>}	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	126.0260	0.000	1	126.0260	0.000	1	126.0260	0.000	1	124.5488	10.945	22	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCN)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CC)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCN){1|H<1>,3|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(C[6]C[6]CC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	130.0615	0.783	2	130.0615	0.613	2	130.0615	0.613	2	130.0615	0.613	2	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|C<4>,5|H<1>}	C(C[5a]C[5a,6]N[5a])2(C[6a]C[6a]2)	128.5250	0.132	2	128.5250	0.017	2	128.5250	0.017	2	128.5250	0.017	2	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(COO)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]C){2|C<3>,2|H<1>,3|C<4>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	127.8360	0.000	1	127.8360	0.000	1	127.8360	0.000	1	128.8905	2.150	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO)	C[5a,6](N[5a,6]C[5,6]N[5a])(C[6]C[5,6]HH)(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO){2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5,6]N[5a])(C[6]C[5,6]HH)(C[5a]C[5a]C){1|C<3>,1|H<1>,4|C<4>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	130.1520	0.008	2	130.1520	0.000	2	129.2420	2.484	3	128.8905	2.150	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO)	C[5a,6](N[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO){2|C<4>,2|H<1>}	C[5a,6](N[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	127.4220	0.000	1	127.4220	0.000	1	129.2420	2.484	3	128.8905	2.150	4	127.1657	12.718	161	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CC[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(C[5a]O[5a]C)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CC[6a]H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(C[5a]O[5a]C){1|H<1>,1|O<2>,2|C<3>}	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	127.8460	0.000	1	127.8460	0.000	1	127.8460	0.000	1	127.8460	0.000	1	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a])	C(C[5a]C[5a,6a]N[5a])(NH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a]){1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a,6a]N[5a])(NH)(O)	127.6350	0.000	1	127.6350	0.000	1	127.6350	0.000	1	126.7187	3.311	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a])	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(COO){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a]){1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a,6a]N[5a])(OH)(O)	126.2605	2.316	2	126.2605	5.363	2	126.2605	5.363	2	126.7187	3.311	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a])	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a]){1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	126.8580	0.000	1	126.8580	0.000	1	128.5010	0.834	9	128.5010	0.834	9	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a])	C(C[5a]C[5a,6a]N[5a])(NHH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(N[6a]N[6a]){1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a,6a]N[5a])(NHH)(O)	128.7064	0.720	8	128.7064	0.519	8	128.5010	0.834	9	128.5010	0.834	9	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){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>}	C(C[5a]C[5a,6a]N[5a])(O)2	128.3119	1.124	7	128.3119	1.262	7	128.3119	1.262	7	128.3119	1.262	7	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|H<1>,3|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>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	126.0160	0.000	1	127.8680	10.712	3	128.4073	2.736	13	128.5906	2.576	16	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){2|C<3>,2|H<1>}	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>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	128.7940	4.035	2	127.8680	10.712	3	128.4073	2.736	13	128.5906	2.576	16	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){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>,1|H<1>,1|N<3>}	C(C[5a]C[5a,6a]N[5a])(OH)(O)	127.1800	0.000	1	128.5691	1.141	10	128.4073	2.736	13	128.5906	2.576	16	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){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>}	C(C[5a]C[5a,6a]N[5a])(OH)(O)	128.7234	1.008	9	128.5691	1.141	10	128.4073	2.736	13	128.5906	2.576	16	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]C[5a])(COO)	C[5a,6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C){1|O<1>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	130.9060	0.000	1	130.9060	0.000	1	130.9060	0.000	1	128.5906	2.576	16	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(COO){1|H<1>,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>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	128.6240	0.089	2	128.6240	0.008	2	128.6240	0.008	2	128.5906	2.576	16	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){2|C<3>,2|H<1>}	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>}	C(C[5a]C[5a,6a]N[5a])(CC[6a]H)(H)	129.1980	3.096	2	129.1980	9.583	2	129.3180	4.835	3	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N)	C(C[5a]C[5a,6a]N[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){1|C<4>,1|N<3>,2|N<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>}	C(C[5a]C[5a,6a]N[5a])(CHH)(H)	129.5580	0.000	1	129.5580	0.000	1	129.3180	4.835	3	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5]H){2|C<3>,2|H<1>}	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>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5]2)(H)	125.6230	0.000	1	125.6230	0.000	1	125.6230	0.000	1	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]O){2|C<3>,2|H<1>}	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>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	128.8020	0.337	2	128.8020	0.113	2	128.8020	0.113	2	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	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>}	C(C[5a]C[5a,6a]N[5a])(NCH)(O)	127.4683	0.251	3	127.4683	0.063	3	127.4491	0.472	7	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(NC[6]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	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>}	C(C[5a]C[5a,6a]N[5a])(NC[6]H)(O)	128.8190	0.000	1	127.4347	0.901	4	127.4491	0.472	7	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(NC[6]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	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>}	C(C[5a]C[5a,6a]N[5a])(NC[6]H)(O)	126.9733	0.272	3	127.4347	0.901	4	127.4491	0.472	7	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,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>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(O)	124.7060	0.000	1	124.7060	0.000	1	124.7060	0.000	1	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(CC[6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(CC[6a]N)(H)	131.3720	0.000	1	131.3720	0.000	1	132.0602	12.449	9	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(COO)(H)	136.7900	0.000	1	130.9073	9.104	6	132.0602	12.449	9	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(COO)(H)	129.7308	0.999	5	130.9073	9.104	6	132.0602	12.449	9	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]O[5a]C)(C[6a]O[6a]O)	C(C[5a]C[5a,6a]O[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]O[5a]C)(C[6a]O[6a]O){3|C<3>}	C(C[5a]C[5a,6a]O[5a])(CC[6a]H)(H)	132.9730	0.000	1	132.9730	0.000	1	132.0602	12.449	9	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCH){1|H<1>,2|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>}	C(C[5a]C[5a,6a]O[5a])(CC[6a]2)(H)	138.7530	0.000	1	138.7530	0.000	1	132.0602	12.449	9	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]O[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[5]H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]O[5a])(C[5]N[5]O[5])(H)	131.4520	0.739	4	131.4520	0.546	4	131.4520	0.546	4	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	130.4990	0.000	1	130.8512	1.999	9	130.8512	1.999	9	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	130.8953	1.505	8	130.8512	1.999	9	130.8512	1.999	9	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:I-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]I)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(I)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]I){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(I)	136.5575	0.306	2	136.5575	0.094	2	136.5575	0.094	2	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CC[6a]O){1|H<1>,2|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>}	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)	128.6610	0.000	1	128.6610	0.000	1	128.6610	0.000	1	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(CC[6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(CC[6a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	124.2710	0.767	3	124.2710	0.588	3	124.2710	0.588	3	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]S[5a])(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]S[5a])(COO)(H)	124.6400	0.402	2	124.6400	0.161	2	124.6400	0.161	2	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]S[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]S[5a])(C[5]N[5]O[5])(H)	124.4995	0.525	4	124.4995	0.276	4	124.4995	0.276	4	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<1>,2|H<1>}	C(C[5a]C[5a,6a]S[5a])(C[6a]C[6a]2)(H)	124.9220	0.000	1	124.9220	0.000	1	124.9220	0.000	1	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]2){1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	133.4330	0.000	1	133.4330	0.000	1	133.4330	0.000	1	129.2053	13.326	50	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(COO)	134.1220	0.000	1	134.1220	0.000	1	134.1220	0.000	1	133.1637	0.910	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CC[6a]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(NCH)	133.1550	0.000	1	133.1550	0.000	1	133.1550	0.000	1	133.1637	0.910	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(C[5a]S[5a]C)	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(C[5a]S[5a]C){1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C(C[5a]C[5a,6a]S[5a])(CCH)(COO)	132.2140	0.000	1	132.2140	0.000	1	132.2140	0.000	1	133.1637	0.910	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){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>}	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	128.4680	0.000	1	128.4680	0.000	1	128.4680	0.000	1	131.8477	9.624	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:Si-4:H-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(O[5a]C[5a,6a])(CSiH)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(SiC3)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(O[5a]C[5a,6a])(CSiH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(C[6a]C[6a]H){1|N<2>,1|O<2>,2|C<3>}	C(C[5a]C[5a,6a]O[5a])(SiC3)(H)	134.5660	0.000	1	134.5660	0.000	1	134.5660	0.000	1	131.8477	9.624	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(CCH){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	132.5090	0.000	1	132.5090	0.000	1	132.5090	0.000	1	131.8477	9.624	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:2:	3:3:3:	3:3:3:	C[5a,6a]-3:C-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(N[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]Re)(C[5a]N[5a]C)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	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>}	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>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	134.6960	0.000	1	134.6960	0.000	1	134.6960	0.000	1	134.6960	0.000	1	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:O[6a]-2:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[6a]C[6a,6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[6a]C[6a,6a])(C[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	135.9880	0.000	1	135.9880	0.000	1	135.9880	0.000	1	135.9880	0.000	1	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]Zn)(CC[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[6a,6a])(C[5a]N[5a]C)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]Zn)(CC[5a]C[6a]){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[6a,6a])(C[5a]N[5a]C){1|Zn<5>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.2380	0.375	2	125.2380	0.140	2	125.2380	0.140	2	125.2380	0.140	2	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a])	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	125.1970	0.000	1	125.1970	0.000	1	125.1970	0.000	1	125.1970	0.000	1	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a])	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.6775	0.715	2	125.6775	0.511	2	125.6775	0.511	2	128.4500	23.316	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(O[6a]C[6a])	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO){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>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	133.9950	0.000	1	133.9950	0.000	1	133.9950	0.000	1	128.4500	23.316	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|Ni<4>,4|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.7425	0.623	2	125.7425	0.388	2	125.7425	0.388	2	125.7425	0.388	2	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CHO)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	126.4060	0.000	1	126.4060	0.000	1	126.4060	0.000	1	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[3,5])(CHO)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5,5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[3,5])(CHO){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5,5a])(H)(O)	127.9730	0.000	1	127.9730	0.000	1	127.9730	0.000	1	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CHO)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CHO){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	127.9700	0.000	1	127.9700	0.000	1	127.9700	0.000	1	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]O[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO){1|C<3>,1|O<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]O[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	127.5020	0.000	1	127.5020	0.000	1	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	127.4030	0.669	2	127.2723	0.275	3	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	127.0110	0.000	1	127.2723	0.275	3	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	126.6060	0.000	1	128.6723	8.236	6	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	126.2040	0.000	1	128.6723	8.236	6	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	125.5680	0.000	1	128.6723	8.236	6	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	131.2187	0.930	3	128.6723	8.236	6	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C)(C[6a]N[6a]O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	129.9800	0.000	1	129.9800	0.000	1	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	129.5301	0.715	9	129.6215	0.424	16	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	129.3833	0.441	3	129.6215	0.424	16	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	130.0030	0.000	1	129.6215	0.424	16	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	130.0067	0.722	3	129.6215	0.424	16	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO)	C[5a,6a](C[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	128.9840	0.533	2	128.9840	0.284	2	129.0774	2.399	29	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(O)2	125.2640	0.000	1	125.2640	0.000	1	125.2640	0.000	1	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(C[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	126.0270	0.000	1	126.0270	0.000	1	126.0270	0.000	1	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CHO)	C[5a,6a](C[6a,6a]N[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CHO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[6a,6a]N[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	134.0250	0.000	1	134.0250	0.000	1	133.3425	0.932	2	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CHO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CHO){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	132.6600	0.000	1	132.6600	0.000	1	133.3425	0.932	2	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(O)2	128.6520	0.000	1	128.6520	0.000	1	128.6520	0.000	1	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:I-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]N[5a,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a,5a])(H)(I)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]N[5a,5a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a,5a])(H)(I)	135.2360	0.000	1	135.2360	0.000	1	135.2360	0.000	1	129.1436	4.753	38	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	122.5080	0.000	1	122.5080	0.000	1	122.5080	0.000	1	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	125.9380	0.000	1	128.6115	14.295	2	128.6115	14.295	2	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	131.2850	0.000	1	128.6115	14.295	2	128.6115	14.295	2	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHN)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHN){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]2)(NC[6a])(H)	124.4680	0.000	1	124.4680	0.000	1	124.4680	0.000	1	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]N[6a]H)	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(COO){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]N[6a]H){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]2)(OC)(O)	128.9870	0.000	1	128.9870	0.000	1	127.1813	9.412	3	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C(C[5a]C[5a,6a]2)(OH)(O)	123.6390	0.000	1	126.2785	13.934	2	127.1813	9.412	3	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a,6a]2)(OH)(O)	128.9180	0.000	1	126.2785	13.934	2	127.1813	9.412	3	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C){2|H<1>,5|C<3>}	C(C[5a]C[5a,6a]2)(OC)(O)	129.4270	0.000	1	129.4270	0.000	1	129.4270	0.000	1	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHN)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]2)(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHN){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C){2|C<4>,3|C<3>}	C(C[5a]C[5a,6a]2)(NC[6a])(H)	128.4070	0.000	1	128.4070	0.000	1	128.4070	0.000	1	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(COO)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]2)(OC)(O)	122.9710	0.000	1	122.9710	0.000	1	123.4840	0.526	2	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(COO)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(COO){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]2)(OC)(O)	123.9970	0.000	1	123.9970	0.000	1	123.4840	0.526	2	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|S<2>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	122.9040	0.000	1	122.9040	0.000	1	122.9040	0.000	1	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.6603	0.488	3	124.6603	0.238	3	124.6603	0.238	3	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	128.3190	0.328	3	128.3190	0.107	3	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN[5])(H)	127.5210	0.000	1	127.5210	0.000	1	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NC)(H)	129.8190	0.000	1	129.8190	0.000	1	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	129.6070	1.221	3	129.6070	1.490	3	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	129.6123	0.491	4	129.4634	1.027	42	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	129.2367	0.674	6	129.4634	1.027	42	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	128.9750	0.000	1	129.4634	1.027	42	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<2>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	129.5620	0.513	3	129.4634	1.027	42	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	129.5271	1.109	24	129.4634	1.027	42	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	129.3200	1.775	4	129.4634	1.027	42	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN[6])(H)	130.6070	0.000	1	130.6070	0.000	1	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NO)(H)	130.5487	0.358	4	127.5016	10.695	8	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NO)(H)	124.4465	0.142	2	127.5016	10.695	8	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NO)(H)	124.4625	0.425	2	127.5016	10.695	8	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NS)(H)	130.1140	0.000	1	130.1140	0.000	1	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NS)(H)	130.4370	0.000	1	130.4370	0.000	1	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CHN)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CHN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	120.8340	0.000	1	120.8340	0.000	1	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NC[6a])(H)	127.0600	0.041	2	127.0600	0.002	2	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	127.2400	0.815	2	127.2400	0.664	2	128.9270	3.679	66	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<3>,1|N<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	125.4840	0.000	1	125.4840	0.000	1	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.5770	0.000	1	130.5770	0.000	1	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.4460	0.000	1	125.8787	3.260	6	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.2630	0.000	1	125.8787	3.260	6	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.9690	0.093	2	125.8787	3.260	6	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.2010	0.000	1	125.8787	3.260	6	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	123.4240	0.000	1	125.8787	3.260	6	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(COO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.6160	0.062	2	125.6160	0.004	2	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.1293	0.399	3	128.1293	0.159	3	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.6470	0.000	1	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.0750	0.000	1	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.2270	0.000	1	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,1|S<4>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	122.4915	0.544	2	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.6047	2.462	6	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	122.4740	0.000	1	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.1310	0.000	1	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.6950	0.000	1	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.6240	0.000	1	125.2989	5.340	15	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	128.0640	0.000	1	128.0640	0.000	1	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]F)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|F<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]F){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	130.6300	0.563	2	130.6300	0.317	2	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.7280	0.000	1	126.7762	2.750	13	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.3595	1.077	2	126.7762	2.750	13	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.8460	0.000	1	126.7762	2.750	13	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.6247	1.394	6	126.7762	2.750	13	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.8235	0.107	2	126.7762	2.750	13	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.4030	0.000	1	126.7762	2.750	13	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC[6])(O)	127.1740	0.000	1	127.1740	0.000	1	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	126.7370	0.000	1	126.7945	0.007	2	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	126.8520	0.000	1	126.7945	0.007	2	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|F<1>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	127.4980	0.000	1	128.3555	1.083	6	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	128.6175	1.207	4	128.3555	1.083	6	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	128.1650	0.000	1	128.3555	1.083	6	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.2690	0.000	1	125.2690	0.000	1	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|H<1>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	132.1110	0.000	1	132.1110	0.000	1	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.3330	0.447	2	129.3330	0.200	2	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	125.2896	1.985	7	125.2896	3.941	7	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]C)(C[6a]N[6a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|C<4>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.6640	0.385	2	130.6640	0.148	2	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	134.3580	0.000	1	134.3580	0.000	1	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	120.6650	0.000	1	120.6650	0.000	1	126.8261	6.666	68	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C){1|N<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.4130	0.000	1	127.4130	0.000	1	128.3320	9.902	3	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.7470	0.000	1	125.7470	0.000	1	128.3320	9.902	3	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	131.8360	0.000	1	131.8360	0.000	1	128.3320	9.902	3	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.8760	0.000	1	128.1275	1.509	4	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.9290	0.406	2	128.1275	1.509	4	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.7760	0.000	1	128.1275	1.509	4	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(C[5a]C[5a]C){1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.1910	0.000	1	128.1910	0.000	1	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.9730	0.000	1	130.2018	0.935	4	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.9760	0.000	1	130.2018	0.935	4	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.8790	0.000	1	130.2018	0.935	4	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.9790	0.000	1	130.2018	0.935	4	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.9390	0.000	1	128.9915	0.006	2	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.0440	0.000	1	128.9915	0.006	2	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	131.0970	0.000	1	130.9023	0.171	3	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.8050	0.535	2	130.9023	0.171	3	129.4427	1.944	14	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(COO){1|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	122.7660	0.000	1	122.7660	0.000	1	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	123.0150	0.000	1	126.0455	6.413	8	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.8084	2.308	5	126.0455	6.413	8	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.0180	0.000	1	126.0455	6.413	8	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	123.2890	0.000	1	126.0455	6.413	8	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	120.8070	0.000	1	120.8070	0.000	1	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O){1|C<4>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.3880	0.000	1	128.3880	0.000	1	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O){1|C<4>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.0680	0.000	1	127.0680	0.000	1	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	121.7195	0.302	2	123.0318	4.229	5	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	121.1890	0.000	1	123.0318	4.229	5	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.2655	0.080	2	123.0318	4.229	5	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]O[6a]O){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.0545	2.526	2	124.0545	6.383	2	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	131.1830	0.000	1	131.1830	0.000	1	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<2>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.3990	0.000	1	125.2769	4.197	10	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.3470	0.000	1	125.2769	4.197	10	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.3758	0.903	6	125.2769	4.197	10	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.4470	0.000	1	125.2769	4.197	10	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.3210	0.000	1	125.2769	4.197	10	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|O<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.1255	0.053	2	127.1255	0.003	2	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.3340	0.000	1	127.3340	0.000	1	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	123.5600	0.192	2	123.5600	0.037	2	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|N<3>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.2630	1.667	3	126.2630	2.779	3	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.5260	0.000	1	126.5260	0.000	1	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	127.5680	0.000	1	127.5680	0.000	1	125.4050	6.271	40	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a,6a]C)	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a,6a]C){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	128.0690	0.000	1	128.0690	0.000	1	128.0690	0.000	1	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]C)(C[6a]O[6a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]C)(C[6a]O[6a]O){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	132.9860	0.000	1	132.9860	0.000	1	131.5747	6.037	4	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	132.7610	0.000	1	132.7090	0.005	2	131.5747	6.037	4	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	132.6570	0.000	1	132.7090	0.005	2	131.5747	6.037	4	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(COO){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){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	127.8950	0.000	1	127.8950	0.000	1	131.5747	6.037	4	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]C)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]C){3|H<1>,4|C<3>}	C(C[5a]C[5a,6a]N[5a])(NC[6a])(H)	133.6895	1.812	2	133.6895	3.284	2	133.6895	3.284	2	127.4926	7.967	213	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC)2	125.7930	0.000	1	125.7930	0.000	1	125.7930	0.000	1	127.3079	2.343	7	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]C)(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCC){1|C<2>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]C)(C[5a]C[5a]C){1|C<2>,2|C<3>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(CN)2	126.7070	0.000	1	126.7070	0.000	1	128.6555	7.593	2	127.3079	2.343	7	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a,6a]C[5a])(CN)2	130.6040	0.000	1	130.6040	0.000	1	128.6555	7.593	2	127.3079	2.343	7	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(CN)2	127.0127	0.251	4	127.0127	0.063	4	127.0127	0.063	4	127.3079	2.343	7	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC[6a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NC[6a])(CCN)	127.6310	0.000	1	127.6310	0.000	1	127.6310	0.000	1	127.7953	0.290	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:N-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CNN){1|H<1>,4|C<3>}	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>}	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	127.8775	0.735	2	127.8775	0.540	2	127.8775	0.540	2	127.7953	0.290	3	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCH)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a,6])(CCC)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a,6])(CCC)(H)	129.9800	0.000	1	129.9800	0.000	1	129.9800	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	122.6890	0.000	1	122.6890	0.000	1	122.6890	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CC[6a]O)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)	125.6500	0.000	1	125.6500	0.000	1	125.6500	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]O)	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	122.0920	0.000	1	122.0920	0.000	1	122.0920	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCH)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]2)(CCH)(H)	122.6230	0.000	1	122.6230	0.000	1	122.6230	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCH)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C){1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]2)(CCH)(H)	130.0930	0.000	1	130.0930	0.000	1	130.0930	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]N[5a,6]C[6a])(CC[6a]O)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]N[5a,6]C[6a])(CC[6a]O){1|B<4>,5|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C){1|B<4>,1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.2710	0.000	1	127.2710	0.000	1	127.2710	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:Cl-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CClC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CClC){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	124.5820	0.000	1	124.5820	0.000	1	124.5820	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	132.3170	0.000	1	132.3170	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){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[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	126.7960	0.431	2	126.7960	0.186	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	131.2890	0.000	1	131.2890	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	122.5540	0.000	1	122.5540	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	126.6610	0.701	2	126.6610	0.492	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	129.7870	0.000	1	129.7870	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	127.2000	0.000	1	127.2000	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CCH){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	126.0250	0.000	1	126.0250	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	128.7090	0.000	1	128.4130	0.175	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	128.1170	0.000	1	128.4130	0.175	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	128.7690	0.643	2	128.0973	1.560	3	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	126.7540	0.000	1	128.0973	1.560	3	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	132.7520	0.000	1	132.7520	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	129.9400	0.000	1	129.9400	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	122.9610	0.000	1	122.9610	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,1|S<4>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	127.9900	0.000	1	127.9900	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	127.2457	2.364	3	127.2457	5.587	3	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	121.9140	0.000	1	121.9140	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|C<3>,1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){2|C<4>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	127.1410	0.000	1	127.1410	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	122.7420	0.000	1	122.7420	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	123.5380	0.000	1	123.8350	0.176	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	124.1320	0.000	1	123.8350	0.176	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	130.8990	0.000	1	129.9795	6.510	4	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	129.6730	3.033	3	129.9795	6.510	4	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	123.8900	0.000	1	123.8900	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	126.0545	0.739	2	126.0545	0.546	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	129.1515	3.946	2	129.1515	15.574	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	127.8130	0.874	2	127.8130	0.764	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	131.7256	0.566	11	131.7256	0.320	11	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)	124.9505	1.710	2	124.9505	2.926	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	127.1860	0.000	1	127.1860	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CHH)(H)	130.0850	0.389	2	130.0850	0.151	2	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CHN)(H)	131.2320	0.000	1	131.2320	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	124.0060	0.000	1	124.0060	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]C)(C[6a]N[6a]O)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]C)(C[6a]N[6a]O){2|C<3>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	121.5610	0.000	1	121.5610	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]C)(C[6a]N[6a]O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]C)(C[6a]N[6a]O){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	129.1120	0.000	1	129.1120	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	122.3060	0.000	1	122.3060	0.000	1	128.0738	10.517	59	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	126.7750	0.000	1	126.7750	0.000	1	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(COO)(O)	123.0695	0.151	2	123.0695	0.023	2	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	124.9050	0.000	1	125.3195	0.344	2	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	125.7340	0.000	1	125.3195	0.344	2	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	126.1940	0.000	1	126.1940	0.000	1	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	125.7580	0.000	1	125.7580	0.000	1	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	124.3380	0.000	1	124.3380	0.000	1	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	126.6730	0.000	1	127.6975	2.099	2	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	128.7220	0.000	1	127.6975	2.099	2	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	123.8860	0.000	1	126.2502	1.193	11	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	126.2475	0.918	4	126.2502	1.193	11	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	125.9330	0.000	1	126.2502	1.193	11	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|F<1>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	125.8770	0.000	1	126.2502	1.193	11	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<2>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	126.6440	0.000	1	126.2502	1.193	11	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	127.1407	0.721	3	126.2502	1.193	11	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|F<1>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(COO)(O)	124.2890	0.000	1	124.2890	0.000	1	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]O)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]O){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	130.7080	0.000	1	130.7080	0.000	1	126.0429	3.066	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	125.1810	0.000	1	125.1810	0.000	1	124.8738	1.225	6	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)	123.7630	0.663	2	123.7630	0.440	2	124.8738	1.225	6	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	124.9495	0.070	2	125.5120	0.952	3	124.8738	1.225	6	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	126.6370	0.000	1	125.5120	0.952	3	124.8738	1.225	6	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])2(H)	132.0735	0.223	2	132.0735	0.050	2	127.3140	10.723	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])2(H)	125.1350	0.256	2	125.3185	0.231	4	127.3140	10.723	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])2(H)	125.5020	0.701	2	125.3185	0.231	4	127.3140	10.723	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CC[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CC[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Pd<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	125.7770	0.000	1	125.7770	0.000	1	127.3140	10.723	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]O){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	122.5430	0.000	1	122.5430	0.000	1	123.6990	2.673	2	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	124.8550	0.000	1	124.8550	0.000	1	123.6990	2.673	2	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	124.7270	0.000	1	124.7982	0.512	10	124.5307	1.248	11	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	124.8105	0.644	4	124.7982	0.512	10	124.5307	1.248	11	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	124.3733	0.748	3	124.7982	0.512	10	124.5307	1.248	11	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	125.4465	0.926	2	124.7982	0.512	10	124.5307	1.248	11	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6,6]H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6,6]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	121.8560	0.000	1	121.8560	0.000	1	124.5307	1.248	11	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	129.6070	0.000	1	129.6070	0.000	1	124.3337	7.602	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6])(H)	124.7200	0.000	1	124.7200	0.000	1	124.3337	7.602	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6])(H)	120.5850	0.000	1	120.5850	0.000	1	124.3337	7.602	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	123.1450	0.000	1	123.8560	0.897	4	124.3337	7.602	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	124.6530	0.366	2	123.8560	0.897	4	124.3337	7.602	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	122.9730	0.000	1	123.8560	0.897	4	124.3337	7.602	7	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6])(O)	126.1920	0.000	1	126.1920	0.000	1	126.1920	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	124.7305	0.039	2	124.7305	0.002	2	127.6805	16.455	4	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	133.3280	0.000	1	133.3280	0.000	1	127.6805	16.455	4	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	127.9330	0.000	1	127.9330	0.000	1	127.6805	16.455	4	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.7030	0.608	5	123.7030	0.370	5	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|O<2>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.2290	0.000	1	124.2290	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CC[6a]O){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	121.5960	0.000	1	121.5960	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.3140	1.894	5	125.1057	5.545	12	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.5182	2.740	4	125.1057	5.545	12	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.5460	0.000	1	125.1057	5.545	12	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	122.1440	0.000	1	125.1057	5.545	12	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	122.9350	0.000	1	125.1057	5.545	12	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	123.5490	0.000	1	123.5490	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.4010	0.000	1	125.4010	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.3750	0.000	1	128.3750	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]C[6a])(O)	126.9630	0.000	1	126.9630	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]N[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]N[6a])(O)	124.2120	0.000	1	124.2120	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(O)	127.8650	0.000	1	127.8650	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.8245	1.650	2	126.2319	1.754	8	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.4103	0.368	3	126.2319	1.754	8	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.6980	0.000	1	126.2319	1.754	8	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.2920	0.000	1	126.2319	1.754	8	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.9850	0.000	1	126.2319	1.754	8	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<2>,1|S<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.5980	0.000	1	128.5980	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.1550	0.000	1	127.1833	10.465	4	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.8575	1.593	2	127.1833	10.465	4	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.8630	0.000	1	127.1833	10.465	4	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<1>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	135.5540	1.589	4	135.5540	2.526	4	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.9060	0.000	1	125.9060	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.5870	0.000	1	129.5870	0.000	1	126.5197	13.273	44	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	136.1800	0.000	1	136.1800	0.000	1	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(H)	125.4850	0.000	1	125.4850	0.000	1	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NCuN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NCuN)(H)	123.3650	0.000	1	123.3650	0.000	1	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	124.2010	0.000	1	124.2010	0.000	1	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NNiN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NNiN)(H)	123.4670	0.000	1	123.0108	0.282	4	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NNiN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NNiN)(H)	122.8587	0.533	3	123.0108	0.282	4	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NPdN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NPdN)(H)	122.5004	0.384	5	122.5004	0.148	5	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CHN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NPdC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CHN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NPdC)(H)	138.6003	2.221	3	138.6003	4.931	3	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Pd)(CHN)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]Pd)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Pd)(CHN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]Pd)(H)	129.5704	1.443	5	129.5704	2.081	5	127.4966	36.184	21	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	124.8490	0.000	1	124.8490	0.000	1	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	123.6535	0.258	2	123.6535	0.067	2	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	127.6480	0.000	1	127.6480	0.000	1	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	126.2703	0.702	3	125.8516	3.069	5	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	125.2235	3.159	2	125.8516	3.069	5	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	125.6310	0.000	1	125.6310	0.000	1	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	120.4133	0.681	3	120.4133	0.464	3	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]2)(O)	121.0535	0.667	2	121.0535	0.445	2	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	120.7890	0.000	1	120.7890	0.000	1	123.6768	7.492	16	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	126.3910	0.000	1	126.3910	0.000	1	126.3910	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	129.4990	0.000	1	129.4990	0.000	1	129.4990	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CC[6a]O){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.2480	0.000	1	128.2480	0.000	1	128.2480	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]C[5a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	128.6360	0.000	1	128.6360	0.000	1	128.6360	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.5195	0.177	2	126.5195	0.032	2	126.5195	0.032	2	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.6060	0.000	1	129.2860	0.925	2	129.6557	0.872	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.9660	0.000	1	129.2860	0.925	2	129.6557	0.872	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]P)(CC[6a]O)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]P)(CC[6a]O){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,1|N<3>,1|O<1>,1|P<4>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	130.3950	0.000	1	130.3950	0.000	1	129.6557	0.872	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.9130	0.000	1	125.9130	0.000	1	127.4450	11.370	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.1110	0.000	1	125.1110	0.000	1	127.4450	11.370	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)(CC[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)(CC[6a]O){4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|I<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.3110	0.000	1	131.3110	0.000	1	127.4450	11.370	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	120.2190	0.000	1	120.9080	0.490	3	120.9080	0.490	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	121.2525	0.518	2	120.9080	0.490	3	120.9080	0.490	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]N[5a,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a,5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]N[5a,5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a,5a])(CCH)(H)	131.6165	0.107	2	131.6165	0.011	2	131.6165	0.011	2	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,6]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	134.9590	0.223	3	134.9590	0.050	3	134.9590	0.050	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	132.5100	0.000	1	132.5100	0.000	1	132.5100	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	131.5637	0.102	3	131.5637	0.010	3	131.5637	0.010	3	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[4a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[4a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[4a]C[4a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[4a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[4a]C[4a]2)(H)	131.9060	0.000	1	131.9060	0.000	1	131.9060	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|H<1>,1|S<4>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	126.0015	1.780	2	126.0015	3.168	2	126.0015	3.168	2	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(CC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(CC[5]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Co<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])(H)	126.1114	1.385	16	126.1114	1.919	16	125.6242	3.337	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(CC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(CC[5]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Fe<5>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])(H)	122.9970	0.411	4	122.9970	0.169	4	125.6242	3.337	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(H)	126.5290	2.264	3	126.5290	5.124	3	125.6242	3.337	23	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(CC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(CC[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Co<6>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])2(H)	123.9871	0.368	16	123.9871	0.136	16	124.5386	0.760	48	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Cu<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])2(H)	123.8920	1.160	4	123.8920	1.345	4	124.5386	0.760	48	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(CC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(CC[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Fe<6>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])2(H)	125.1354	0.657	24	125.1354	0.432	24	124.5386	0.760	48	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(CC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(CC[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Pt<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(H)	123.8105	0.919	4	123.8105	0.845	4	124.5386	0.760	48	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	127.9400	0.030	2	127.9400	0.001	2	127.9400	0.001	2	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]O){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){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	130.0390	0.000	1	130.0390	0.000	1	130.0390	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH)	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(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH){3|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>}	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	129.4440	0.000	1	129.4440	0.000	1	129.4440	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN)	C[5a,6a](N[5a,6a]B[5,5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN){1|H<1>,2|O<2>,4|C<3>}	C[5a,6a](N[5a,6a]B[5,5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>,2|O<2>}	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	129.9880	0.000	1	129.9880	0.000	1	129.9880	0.000	1	126.4102	11.860	312	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCN)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCN){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a,6])(COO)(NO)	121.6765	0.548	2	121.6765	0.300	2	121.6765	0.300	2	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]2)(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]2)(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCC){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]2)(C[5a]C[5a,6a]C){7|C<3>}	C(C[5a]C[5a,6a]2)(COO)(CN)	129.1300	0.000	1	129.1300	0.000	1	129.1300	0.000	1	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCC){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]2)(COO)(CN)	124.8590	0.000	1	124.8590	0.000	1	124.8590	0.000	1	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(CN)	127.2180	0.000	1	127.2180	0.000	1	127.2180	0.000	1	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	125.3490	0.000	1	125.3490	0.000	1	125.3490	0.000	1	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	125.9070	0.000	1	126.7140	1.302	2	126.7140	1.302	2	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	127.5210	0.000	1	126.7140	1.302	2	126.7140	1.302	2	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCS){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	127.2410	0.000	1	127.2410	0.000	1	128.0695	1.373	2	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	128.8980	0.000	1	128.8980	0.000	1	128.0695	1.373	2	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	128.9090	0.000	1	128.9090	0.000	1	127.8915	2.071	2	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN)	126.8740	0.000	1	126.8740	0.000	1	127.8915	2.071	2	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:S-2:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(SC[6a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|H<1>,1|S<4>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(SC[6a])	130.8980	0.000	1	130.8980	0.000	1	130.8980	0.000	1	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	130.6095	0.052	2	130.6095	0.003	2	130.6095	0.003	2	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[6]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[6]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Cu<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	127.7645	0.387	2	127.7645	0.150	2	127.2518	0.538	4	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(CC[6]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(CC[6]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Ni<6>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])(CN)	126.7390	0.643	2	126.7390	0.414	2	127.2518	0.538	4	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C[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>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CC)	131.4420	0.000	1	131.4420	0.000	1	131.4420	0.000	1	127.3912	7.234	20	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]C[5a,5a]C)(C[6a]C[5,6a]H)	C(C[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)2	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]C[5a,5a]C)(C[6a]C[5,6a]H){1|H<1>,1|S<2>,3|C<3>}	C(C[5a]C[5a,5a]C[5a,6a])(C[6a]C[6a]2)2	129.8370	0.000	1	129.8370	0.000	1	129.8370	0.000	1	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	128.9070	0.000	1	128.9070	0.000	1	128.9070	0.000	1	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|S<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	123.0260	0.000	1	123.0260	0.000	1	124.7048	1.278	4	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	125.4110	0.000	1	125.4110	0.000	1	124.7048	1.278	4	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	125.3400	0.000	1	125.3400	0.000	1	124.7048	1.278	4	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	125.0420	0.000	1	125.0420	0.000	1	124.7048	1.278	4	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	127.6350	0.000	1	127.6350	0.000	1	127.6350	0.000	1	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]C[5])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]C[5]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	124.8035	1.336	2	124.8035	1.784	2	125.6587	3.086	3	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CC[6a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5,6])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CC[6a]C[5]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5,6])(C[6a]C[6a]2)	127.3690	0.000	1	127.3690	0.000	1	125.6587	3.086	3	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(CC[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(CC[5a]C[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Ir<6>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	136.1110	0.000	1	136.1110	0.000	1	136.1110	0.000	1	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	124.7620	0.000	1	124.7620	0.000	1	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	126.6460	0.000	2	126.6460	0.000	2	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	124.3870	0.196	3	124.9193	1.159	4	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	126.5160	0.000	1	124.9193	1.159	4	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	126.8530	0.000	1	126.8530	0.000	1	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	129.6650	0.000	1	128.9100	0.438	3	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	128.5325	0.144	2	128.9100	0.438	3	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	128.4760	0.000	1	128.4595	0.001	2	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	128.4430	0.000	1	128.4595	0.001	2	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	130.4650	0.000	1	130.4650	0.000	1	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	129.6350	0.000	1	129.6350	0.000	1	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	128.4360	0.000	1	128.4360	0.000	1	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CC[6a]C){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]2)	123.1440	0.000	1	123.1440	0.000	1	127.0537	4.874	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(CC[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(CC[6a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Ir<7>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	127.8740	1.847	2	127.8740	3.411	2	127.8740	3.411	2	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(C[6a]C[6a]2)	128.2070	0.000	1	130.5435	10.918	2	130.5435	10.918	2	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(C[6a]C[6a]2)	132.8800	0.000	1	130.5435	10.918	2	130.5435	10.918	2	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(CC[5a]C[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Cu<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)	128.8311	2.090	9	128.8311	4.370	9	128.5777	3.736	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(CC[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(CC[5a]C[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Ir<7>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)	129.8222	0.981	4	129.8222	0.962	4	128.5777	3.736	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(CC[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(CC[5a]C[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|Pt<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)	126.7630	0.813	4	126.7630	0.662	4	128.5777	3.736	17	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(CC[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]C)	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(CC[5a]C[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]C){1|Pd<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)	127.1695	0.896	2	127.1695	0.803	2	127.1695	0.803	2	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(C[5a]N[5a]C)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|N<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(C[5a]N[5a]C){1|Ni<4>,1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	128.1790	0.503	2	128.1790	0.253	2	128.1790	0.253	2	127.7651	6.260	53	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	125.7930	0.000	1	125.7930	0.000	1	125.7930	0.000	1	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:Si-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CSiC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CSiC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	125.9500	0.000	1	125.9500	0.000	1	125.9500	0.000	1	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5]C){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	126.9720	0.356	2	126.9720	0.127	2	127.7175	1.485	11	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	129.0583	1.382	3	129.0583	1.911	3	127.7175	1.485	11	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	127.4393	0.851	3	127.4393	0.724	3	127.7175	1.485	11	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	126.5320	0.000	1	126.5320	0.000	1	127.7175	1.485	11	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]C)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	127.4615	1.088	2	127.4615	1.184	2	127.7175	1.485	11	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Rh)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(NRhO)(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Rh)(CCN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Rh<8>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(NRhO)(CH3)	134.9710	0.000	1	134.9710	0.000	1	134.9710	0.000	1	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(CF3)	131.8360	0.000	1	131.8360	0.000	1	131.8360	0.000	1	128.2295	6.238	15	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	123.6070	0.000	1	123.6070	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	123.6750	0.000	1	123.6750	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	124.2870	0.000	1	124.2870	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	122.3910	0.368	2	122.3910	0.135	2	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	124.8620	0.321	3	124.8620	0.103	3	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]O)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCO){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]O){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	130.3250	0.000	1	130.3250	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<2>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|O<2>,2|C<3>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	125.6550	0.000	1	125.6550	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	121.8550	0.000	1	121.8550	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	128.2660	0.511	2	125.1658	9.704	8	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	122.1423	0.220	3	125.1658	9.704	8	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	129.6020	0.000	1	125.1658	9.704	8	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.3825	0.135	2	125.1658	9.704	8	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	124.6470	0.000	1	123.8637	2.434	4	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	122.5635	0.069	2	123.8637	2.434	4	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	125.6810	0.000	1	123.8637	2.434	4	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	130.3140	0.000	1	130.3140	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	131.8405	0.011	2	131.8405	0.000	2	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	129.0590	0.000	1	130.6280	4.924	2	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	132.1970	0.000	1	130.6280	4.924	2	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Se<2>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	123.9590	0.000	1	123.9590	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	126.2738	0.697	4	126.2738	0.486	4	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	126.7250	0.000	1	126.8303	0.639	6	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	127.5090	0.264	2	126.8303	0.639	6	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	125.3590	0.000	1	126.8303	0.639	6	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	126.9400	0.078	2	126.8303	0.639	6	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	128.1230	0.000	1	128.1230	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	124.2335	0.309	2	124.1140	0.091	3	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	123.8750	0.000	1	124.1140	0.091	3	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	126.5930	0.000	1	126.5930	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	124.5240	0.000	1	124.4615	0.008	2	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	124.3990	0.000	1	124.4615	0.008	2	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	126.9490	0.000	1	126.9490	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|N<2>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	128.4040	0.000	1	128.4040	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	130.6740	0.000	1	130.6740	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	123.7500	0.000	1	123.7500	0.000	1	125.9320	7.777	50	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	125.0320	0.633	3	125.0320	0.400	3	125.0320	0.400	3	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(N[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(N[6a]C[6a]2){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	129.5055	0.015	2	129.5055	0.000	2	129.5055	0.000	2	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	127.0680	0.000	1	127.0680	0.000	1	127.9032	8.258	4	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Se)(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|Se<2>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Se)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	126.2200	0.870	2	126.2200	0.756	2	127.9032	8.258	4	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]C[6a])(C[5a]C[5a]C){2|C<4>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	132.1050	0.000	1	132.1050	0.000	1	127.9032	8.258	4	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.9045	0.039	2	128.9045	0.002	2	128.9045	0.002	2	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	125.7240	0.000	1	125.7240	0.000	1	125.7240	0.000	1	126.2234	7.584	62	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	129.8380	0.000	1	129.8380	0.000	1	128.5596	4.001	8	131.4470	27.353	11	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	128.0210	1.388	5	128.0210	1.928	5	128.5596	4.001	8	131.4470	27.353	11	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	126.4200	0.000	1	126.4200	0.000	1	128.5596	4.001	8	131.4470	27.353	11	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]N)	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]N){2|C<3>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	132.1140	0.000	1	132.1140	0.000	1	128.5596	4.001	8	131.4470	27.353	11	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC3)(OIr)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Ir<8>,1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CC3)(OIr)	139.1467	0.697	3	139.1467	0.486	3	139.1467	0.486	3	131.4470	27.353	11	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:N-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCN)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCN){1|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a,5a]C[5a,6a])(CH3)(NHH)	128.0075	0.501	2	128.0075	0.251	2	128.0075	0.251	2	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]2)(CH3)(CCH)	124.5660	0.587	2	124.5660	0.344	2	124.8437	0.404	3	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]2)(CH3)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]2)(CH3)(CHN)	125.3990	0.000	1	125.3990	0.000	1	124.8437	0.404	3	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]2)(CH3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C){1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]2)(CH3)(CCH)	128.5845	0.500	2	128.5845	0.250	2	128.6427	0.135	3	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]2)(CH3)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]C){1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]2)(CH3)(CHN)	128.7590	0.000	1	128.7590	0.000	1	128.6427	0.135	3	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	124.6400	0.000	1	124.6400	0.000	1	126.5473	4.748	3	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|C<4>,1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|C<3>,4|C<4>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	128.9220	0.000	1	128.9220	0.000	1	126.5473	4.748	3	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Cl<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	126.0800	0.000	1	126.0800	0.000	1	126.5473	4.748	3	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C){1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|S<4>,3|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	131.5020	0.000	1	131.5020	0.000	1	131.5020	0.000	1	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC)	C[5a,6a](C[6a,6a]C[6a,6a]O[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC){1|O<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]O[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	127.7390	0.000	1	127.7390	0.000	1	127.7390	0.000	1	127.3352	4.572	13	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	4:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5,6]-4:C[5a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6]C[6a])(C[5a]C[5a]C)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O){1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	131.7740	0.000	1	131.7740	0.000	1	131.7740	0.000	1	131.7740	0.000	1	127.3391	10.514	850	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	C(C[5a]C[5a]S[5a])(H)(O)	127.8250	0.000	1	127.8250	0.000	1	127.8250	0.000	1	127.8250	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]N[5a])(NC)(H)	128.9490	0.969	3	128.9490	0.938	3	128.9490	0.938	3	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.8700	0.000	1	128.8700	0.000	1	128.4955	0.281	2	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	128.1210	0.000	1	128.1210	0.000	1	128.4955	0.281	2	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.8690	0.000	1	125.8690	0.000	1	125.8690	0.000	1	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.6260	0.000	1	121.6260	0.000	1	123.9610	10.904	2	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	126.2960	0.000	1	126.2960	0.000	1	123.9610	10.904	2	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|N<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	135.5980	0.000	1	135.5980	0.000	1	135.5980	0.000	1	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO){1|Pd<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br){1|Pd<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	131.8230	0.000	1	131.8230	0.000	1	131.8230	0.000	1	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	132.2990	0.000	1	128.8373	9.949	3	128.8585	6.634	4	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	127.1065	1.387	2	128.8373	9.949	3	128.8585	6.634	4	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|H<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	128.9220	0.000	1	128.9220	0.000	1	128.8585	6.634	4	128.6060	11.037	14	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	128.5790	0.000	1	128.5790	0.000	1	128.5790	0.000	1	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	C(C[5a]C[5a]N[5a])(CCC)(H)	127.5970	3.259	6	127.5970	10.622	6	126.8900	9.445	8	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	124.7690	1.006	2	124.7690	1.011	2	126.8900	9.445	8	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(O)	123.9511	1.098	35	124.0182	1.221	37	124.0441	1.213	38	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	125.1940	0.143	2	124.0182	1.221	37	124.0441	1.213	38	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C(C[5a]C[5a]N[5a])(NHH)(O)	124.9990	0.000	1	124.9990	0.000	1	124.0441	1.213	38	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.2060	0.318	4	120.2060	0.101	4	120.2060	0.101	4	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH){1|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	131.6890	0.000	1	131.6890	0.000	1	131.6890	0.000	1	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	136.1300	0.000	1	136.1300	0.000	1	136.1300	0.000	1	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(H)	128.4380	0.000	1	127.9705	0.437	2	127.9705	0.437	2	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CCH)(H)	127.5030	0.000	1	127.9705	0.437	2	127.9705	0.437	2	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	132.4210	0.000	1	132.4210	0.000	1	132.4210	0.000	1	124.8996	9.465	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:N-2:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CNO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C(C[5a]C[5a]N[5a])(CNO)(NO)	123.6800	0.000	1	123.6800	0.000	1	124.4460	0.964	5	125.2096	1.677	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:N-2:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(COO)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C(C[5a]C[5a]N[5a])(COO)(NO)	124.1773	0.540	3	124.1773	0.291	3	124.4460	0.964	5	125.2096	1.677	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:N-2:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(COS)(NO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C(C[5a]C[5a]N[5a])(COS)(NO)	126.0180	0.000	1	126.0180	0.000	1	124.4460	0.964	5	125.2096	1.677	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]S[5a])(CHS)(SNi)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS){1|O<1>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H){1|O<1>}	C(C[5a]C[5a]S[5a])(CHS)(SNi)	126.4695	0.329	2	126.4695	0.108	2	126.4823	0.055	3	125.2096	1.677	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]S[5a])(CHS)(SPt)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS){1|O<1>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H){1|O<1>}	C(C[5a]C[5a]S[5a])(CHS)(SPt)	126.5080	0.000	1	126.5080	0.000	1	126.4823	0.055	3	125.2096	1.677	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:C-3:	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)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C){1|H<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]H)	128.1320	0.000	1	128.1320	0.000	1	128.1320	0.000	1	128.1320	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C(C[5a]C[5a]N[5a])(OC[6])(O)	122.6490	0.000	1	122.6490	0.000	1	122.6490	0.000	1	127.0325	38.430	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH)	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH){1|C<4>}	C(C[5a]C[5a]S[5a])(NC[6a])(O)	131.4160	0.000	1	131.4160	0.000	1	131.4160	0.000	1	127.0325	38.430	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(O)	128.6210	0.000	1	128.6210	0.000	1	128.6210	0.000	1	126.6696	17.490	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(OC)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(OC){1|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	127.5240	0.000	1	127.5240	0.000	1	127.5240	0.000	1	126.6696	17.490	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	122.5110	0.677	2	122.5110	0.459	2	122.5110	0.459	2	126.6696	17.490	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC){1|C<4>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	132.1810	0.000	1	132.1810	0.000	1	132.1810	0.000	1	126.6696	17.490	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C(C[5a]C[5a]N[5a])(NOO)2	126.9347	0.044	3	126.9347	0.002	3	126.9347	0.002	3	128.2311	3.709	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N-3:N-3:	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])	C(C[5a]C[5a]N[5a])(NOO)2	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])	C(C[5a]C[5a]N[5a])(NOO)2	129.0090	2.115	5	129.0090	4.473	5	129.0090	4.473	5	128.2311	3.709	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:2:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC)	C(C[5a]C[5a]O[5a])(CC3)(O)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO){1|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC){1|C<3>}	C(C[5a]C[5a]O[5a])(CC3)(O)	130.2330	0.000	1	130.2330	0.000	1	130.2330	0.000	1	130.2330	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-2:Cl-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	C(C[5a]C[5a]N[5a])(NO)(Cl)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CClN)	C(C[5a]C[5a]N[5a])(NO)(Cl)	128.6665	1.876	2	128.6665	3.519	2	128.6665	3.519	2	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Co<5>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Co<5>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.2580	0.000	1	130.8927	4.335	19	130.8927	4.335	19	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.7045	2.016	2	130.8927	4.335	19	130.8927	4.335	19	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.2870	1.288	6	130.8927	4.335	19	130.8927	4.335	19	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Re<6>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Re<6>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.8610	1.885	4	130.8927	4.335	19	130.8927	4.335	19	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Rh<9>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Rh<9>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.0165	3.540	2	130.8927	4.335	19	130.8927	4.335	19	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Ru<6>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Ru<6>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.0775	1.187	2	130.8927	4.335	19	130.8927	4.335	19	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|W<8>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|W<8>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.9700	1.691	2	130.8927	4.335	19	130.8927	4.335	19	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C(C[5a]C[5a]N[5a])(NO)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C(C[5a]C[5a]N[5a])(NO)(O)	129.3240	0.000	1	129.3240	0.000	1	129.3240	0.000	1	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.8540	0.000	1	130.8540	0.000	1	130.8540	0.000	1	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.7940	0.672	2	125.7940	0.451	2	125.7940	0.451	2	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.6590	0.000	1	126.6590	0.000	1	127.8197	2.090	3	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	128.4000	1.469	2	128.4000	2.159	2	127.8197	2.090	3	129.9828	5.767	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C(C[5a]C[5a]N[5a])(NH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C(C[5a]C[5a]N[5a])(NH)(NN)	128.6090	0.000	1	128.6090	0.000	1	128.6090	0.000	1	130.4000	6.415	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N-2:N-2:	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	C(C[5a]C[5a]N[5a])(NH)(NS)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(CNN)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	C(C[5a]C[5a]N[5a])(NH)(NS)	132.1910	0.000	1	132.1910	0.000	1	132.1910	0.000	1	130.4000	6.415	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:2:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:N-2:N-3:	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	C(C[5a]C[5a]N[5a])(NC[6a])(NHH)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){2|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(NHH)	129.3160	0.000	1	129.3160	0.000	1	129.3160	0.000	1	129.3160	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	C(C[5a]C[5a]N[5a])(NHN)(O)	124.1500	0.000	1	124.1500	0.000	1	124.1500	0.000	1	128.0243	16.448	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NCH){1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	125.4790	0.000	1	125.4790	0.000	1	125.4790	0.000	1	128.0243	16.448	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2){1|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	125.0380	0.000	1	125.0380	0.000	1	126.2810	3.090	2	128.0243	16.448	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CCH){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO){1|C<4>}	C(C[5a]C[5a]N[5a])(CCC)(H)	127.5240	0.000	1	127.5240	0.000	1	126.2810	3.090	2	128.0243	16.448	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCH){1|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	135.2000	0.000	1	135.2000	0.000	1	135.2000	0.000	1	128.0243	16.448	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	125.4425	0.144	2	125.4425	0.021	2	125.4425	0.021	2	128.0243	16.448	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO){1|O<1>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO){1|O<1>}	C(C[5a]C[5a]S[5a])(NHH)(O)	131.9715	2.220	2	131.9715	4.927	2	131.9715	4.927	2	128.0243	16.448	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-3:N-2:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(CNN)	C(C[5a]C[5a]N[5a])(NHH)(NO)	132.1270	0.000	1	132.1270	0.000	1	132.1270	0.000	1	129.3239	3.933	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C(C[5a]C[5a]N[5a])(NHH)(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C(C[5a]C[5a]N[5a])(NHH)(NN)	128.5164	1.069	5	128.5164	1.143	5	128.8030	0.944	8	129.3239	3.933	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	C(C[5a]C[5a]N[5a])(NHH)(NO)	129.2807	0.687	3	129.2807	0.471	3	128.8030	0.944	8	129.3239	3.933	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[6]-3:N-2:	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)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(NS)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>}	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(NS)	131.8430	0.000	1	131.8430	0.000	1	131.8430	0.000	1	129.3239	3.933	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:N-2:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C(C[5a]C[5a]N[5a])(COO)(NH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCN){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C(C[5a]C[5a]N[5a])(COO)(NH)	125.6150	0.000	1	125.6150	0.000	1	125.6150	0.000	1	129.3239	3.933	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:N-3:N-2:	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	C(C[5a]C[5a]N[5a])(NHH)(NS)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CNN){2|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(NS)	131.8780	0.000	1	131.8780	0.000	1	131.8780	0.000	1	129.3239	3.933	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N-3:N-3:	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)	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CNN){1|C<4>,2|N<2>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(C[5]N[5]2){1|C<4>,2|N<2>}	C(C[5a]C[5a]N[5a])(NOO)2	128.5550	1.871	3	128.5550	3.502	3	128.5550	3.502	3	129.5334	4.323	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	C(C[5a]C[5a]N[5a])(NOO)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	C(C[5a]C[5a]N[5a])(NOO)2	131.0010	1.764	2	131.0010	3.110	2	131.0010	3.110	2	129.5334	4.323	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO){1|S<2>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH){1|S<2>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	133.2235	0.125	2	133.2235	0.016	2	133.2235	0.016	2	133.2235	0.016	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CHO)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CHO){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3){1|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	129.6150	0.000	1	129.6150	0.000	1	129.6150	0.000	1	128.4743	0.742	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO){1|H<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	128.4900	0.000	1	128.4900	0.000	1	128.4900	0.000	1	128.4743	0.742	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHH)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHH){1|C<3>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3){1|C<3>}	C(C[5a]C[5a]S[5a])(H)2	127.8960	0.506	2	127.8960	0.256	2	127.8960	0.256	2	128.4743	0.742	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mn<6>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.7420	0.000	1	131.1165	11.277	2	131.1165	11.277	2	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mo<8>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.4910	0.000	1	131.1165	11.277	2	131.1165	11.277	2	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CClHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CClHH){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.9520	0.000	1	129.9520	0.000	1	128.7787	3.909	3	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CF3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CF3){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.8880	0.000	1	129.8880	0.000	1	128.7787	3.909	3	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.4960	0.000	1	126.4960	0.000	1	128.7787	3.909	3	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH){1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.0720	0.000	1	124.0720	0.000	1	126.2965	9.897	2	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CF3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CF3){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.5210	0.000	1	128.5210	0.000	1	126.2965	9.897	2	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CF3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CF3){1|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	137.2540	0.177	2	137.2540	0.031	2	135.0840	14.142	3	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	130.7440	0.000	1	130.7440	0.000	1	135.0840	14.142	3	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]S[5a])(NO)(H)	127.5800	0.000	1	127.5800	0.000	1	127.5800	0.000	1	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CC3){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	134.2845	3.961	2	134.2845	15.686	2	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCCH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCCH){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	133.9080	0.000	1	133.9080	0.000	1	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCHH){1|C<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	128.3180	0.701	2	128.3180	0.492	2	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CF3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CF3){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	128.7280	0.242	3	128.7280	0.059	3	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CF3)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CF3){1|C<4>}	C(C[5a]C[5a]S[5a])(OH)(O)	130.0550	0.000	1	130.0550	0.000	1	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	127.6010	0.000	1	129.9437	6.405	3	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	131.1150	2.140	2	129.9437	6.405	3	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	130.6930	2.589	8	130.5363	6.088	9	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<4>}	C(C[5a]C[5a]S[5a])(OH)(O)	129.2830	0.000	1	130.5363	6.088	9	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	132.4810	1.267	2	130.1743	7.674	4	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	127.8675	0.361	2	130.1743	7.674	4	130.4283	6.728	25	130.4084	9.575	36	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	127.6467	0.267	4	127.6467	0.071	4	127.6467	0.071	4	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|Mn<6>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CF3){1|Mn<6>}	C(C[5a]C[5a]N[5a])(NCH)(O)	131.0750	0.000	1	131.0750	0.000	1	131.0750	0.000	1	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SiC3){1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	124.5940	0.000	1	124.5940	0.000	1	124.5940	0.000	1	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CNO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CNO){1|C<3>}	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	C(C[5a]C[5a]O[5a])(NCH)(O)	134.0420	0.000	1	134.0420	0.000	1	134.0420	0.000	1	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	127.1970	0.000	1	127.1970	0.000	1	127.0617	0.029	3	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	126.9940	0.175	2	126.9940	0.031	2	127.0617	0.029	3	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	129.8823	3.343	3	129.8823	11.175	3	129.8823	11.175	3	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO){1|H<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(NHN)(O)	124.6410	0.000	1	124.6410	0.000	1	126.6473	20.221	3	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]S[5a])(NCN)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]S[5a])(NCN)(O)	123.5030	0.000	1	123.5030	0.000	1	126.6473	20.221	3	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]S[5a])(NN[5]H)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]S[5a])(NN[5]H)(O)	131.7980	0.000	1	131.7980	0.000	1	126.6473	20.221	3	128.1920	9.286	16	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:2:4:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	C(C[5a]C[5a]S[5a])(CH3)(O)	132.1618	2.855	5	132.1618	8.149	5	132.1618	8.149	5	132.1618	8.149	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|O<2>}	C(C[5a]C[5a]N[5a])(H)(O)	128.5710	0.000	1	128.5710	0.000	1	128.5710	0.000	1	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	128.6587	1.301	7	128.4864	1.689	8	128.4864	1.689	8	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|Cu<4>,1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|Cu<4>}	C(C[5a]C[5a]N[5a])(O)2	127.2800	0.000	1	128.4864	1.689	8	128.4864	1.689	8	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	124.4430	0.000	1	124.4430	0.000	1	127.1843	7.231	3	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	127.2920	0.000	1	127.2920	0.000	1	127.1843	7.231	3	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	129.8180	0.000	1	129.8180	0.000	1	127.1843	7.231	3	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C)(H){1|C<3>,2|C<4>}	C(C[5a]C[5a]O[5a])(H)(O)	131.2927	0.202	4	131.2927	0.041	4	131.3939	1.999	21	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C(C[5a]C[5a]O[5a])(H)(O)	128.7000	0.000	1	128.7000	0.000	1	131.3939	1.999	21	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	C(C[5a]C[5a]O[5a])(H)(O)	129.9520	0.000	1	131.4794	2.083	15	131.3939	1.999	21	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(H)(O)	131.5443	1.109	4	131.4794	2.083	15	131.3939	1.999	21	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(H)(O)	130.8572	0.573	5	131.4794	2.083	15	131.3939	1.999	21	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(H)(O)	132.3552	2.002	5	131.4794	2.083	15	131.3939	1.999	21	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHO)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C(C[5a]C[5a]O[5a])(H)(O)	133.2090	0.000	1	133.2090	0.000	1	131.3939	1.999	21	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(O)2	135.1755	1.273	6	134.7717	1.982	8	134.7717	1.982	8	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(O)2	133.5605	1.363	2	134.7717	1.982	8	134.7717	1.982	8	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){1|O<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	127.0865	0.050	2	127.0865	0.003	2	127.0865	0.003	2	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(O)2	129.3163	1.473	3	129.3163	2.169	3	129.3163	2.169	3	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(Cl){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(O)2	132.3380	0.535	3	132.3380	0.286	3	132.3380	0.286	3	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C(C[5a]C[5a]S[5a])(O)2	133.1000	0.000	1	133.1000	0.000	1	133.1000	0.000	1	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Cl){1|H<1>}	C(C[5a]C[5a]S[5a])(O)2	132.8960	0.000	1	132.8960	0.000	1	132.8960	0.000	1	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	125.7180	0.000	1	125.7180	0.000	1	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	126.9603	0.662	4	126.9603	0.439	4	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(H)(O)	126.7890	0.000	1	126.7890	0.000	1	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|S<4>}	C(C[5a]C[5a]S[5a])(H)(O)	125.7630	0.000	1	127.3240	1.317	5	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(H)(O)	127.2853	0.079	3	127.3240	1.317	5	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	129.0010	0.000	1	127.3240	1.317	5	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	127.3215	2.357	2	127.3215	5.554	2	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	127.1680	1.119	21	127.3212	1.543	24	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(H)(O)	128.3937	1.800	3	127.3212	1.543	24	127.2248	1.407	37	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(O)2	128.4126	1.093	15	128.3136	1.425	20	128.3136	1.425	20	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(O)2	128.9110	0.000	1	128.3136	1.425	20	128.3136	1.425	20	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(O)2	129.1030	0.000	1	128.3136	1.425	20	128.3136	1.425	20	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(O)2	127.3567	1.796	3	128.3136	1.425	20	128.3136	1.425	20	129.2054	7.068	108	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C(C[5a]C[5a]N[5a])(NC)(O)	126.2675	1.965	2	126.2675	3.861	2	126.2675	3.861	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.2900	0.000	1	130.2900	0.000	1	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.0042	2.122	4	127.7067	2.301	10	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){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>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.9410	0.626	2	127.7067	2.301	10	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.7920	1.323	4	127.7067	2.301	10	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){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>}	C(C[5a]C[5a]N[5a])(OH)(O)	127.4410	0.000	1	127.4410	0.000	1	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.7300	0.000	1	128.7300	0.000	1	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	126.0200	0.588	3	126.0200	0.345	3	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.3305	1.624	2	127.3305	2.638	2	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.5410	0.000	1	128.3489	2.273	7	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.5652	1.395	4	128.3489	2.273	7	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.7480	0.000	1	128.3489	2.273	7	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.8920	0.000	1	128.3489	2.273	7	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	128.3765	1.441	29	128.3765	2.076	29	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|O<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.7970	1.346	2	128.2693	7.908	3	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|S<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.2140	0.000	1	128.2693	7.908	3	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|O<2>}	C(C[5a]C[5a]N[5a])(OH)(O)	129.0130	0.000	1	129.0130	0.000	1	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.6130	0.432	4	126.6130	0.187	4	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	126.9350	0.035	2	126.9350	0.001	2	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	127.7765	1.025	4	127.7765	1.051	4	127.9832	2.258	68	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<4>}	C(C[5a]C[5a]N[5a])(NN)(H)	127.8785	2.402	2	127.9157	2.889	3	127.9157	2.889	3	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	127.9900	0.000	1	127.9157	2.889	3	127.9157	2.889	3	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|B<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	131.7560	0.000	1	131.7560	0.000	1	129.2772	2.910	13	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	128.8847	1.540	11	128.8847	2.370	11	129.2772	2.910	13	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	131.1150	0.000	1	131.1150	0.000	1	129.2772	2.910	13	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.7040	0.000	1	125.9710	7.837	3	125.9710	7.837	3	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO){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>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.6045	3.856	2	125.9710	7.837	3	125.9710	7.837	3	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(NN)(H)	131.5760	0.000	1	131.5760	0.000	1	131.5760	0.000	1	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO){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>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.2260	1.117	2	125.2260	1.248	2	126.6386	2.450	7	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.8255	0.848	2	126.8255	0.719	2	126.6386	2.450	7	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	128.3715	1.281	2	128.3715	1.640	2	126.6386	2.450	7	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.6240	0.000	1	125.6240	0.000	1	126.6386	2.450	7	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	132.7230	0.000	1	132.7230	0.000	1	132.8335	0.024	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	132.9440	0.000	1	132.9440	0.000	1	132.8335	0.024	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(NC)(H)	132.3750	0.000	1	131.6710	0.991	2	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NC)(H)	130.9670	0.000	1	131.6710	0.991	2	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(NC[5a])(H)	131.7700	0.000	1	131.3137	1.819	9	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NC[5a])(H)	134.0870	0.000	1	131.3137	1.819	9	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NC[5a])(H)	130.8523	0.928	7	131.3137	1.819	9	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NC[6])(H)	131.5775	1.781	2	131.5775	3.173	2	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(NC[6a])(H)	129.9798	0.702	6	130.3690	0.579	10	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(NC[6a])(H)	130.9528	0.400	4	130.3690	0.579	10	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(NN)(H)	132.4585	2.726	2	132.1817	5.039	50	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(NN)(H)	131.5387	1.759	8	132.1817	5.039	50	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NN)(H)	133.9469	1.688	17	132.1817	5.039	50	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NN)(H)	131.0766	1.997	23	132.1817	5.039	50	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(NN[5])(H)	131.0580	0.000	1	131.5964	3.240	33	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NN[5])(H)	132.0218	1.797	19	131.5964	3.240	33	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NN[5])(H)	131.0161	1.766	13	131.5964	3.240	33	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NN[5a])(H)	129.6830	0.000	1	130.1480	0.167	3	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NN[5a])(H)	130.3805	0.097	2	130.1480	0.167	3	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]O[5a])(NO)(H)	136.8830	0.000	1	133.4730	10.679	4	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NO)(H)	133.2955	3.318	2	133.4730	10.679	4	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NO)(H)	130.4180	0.000	1	133.4730	10.679	4	131.7532	4.084	113	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NN[5])(O)	134.7810	0.000	1	134.7810	0.000	1	134.7810	0.000	1	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(OC)(O)	133.6730	0.000	1	133.6730	0.000	1	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	129.0830	0.000	1	129.0830	0.000	1	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(OC)(O)	133.5000	0.885	2	133.5000	0.784	2	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(OC[5])(O)	132.6450	0.000	1	132.6450	0.000	1	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(OC[6a])(O)	132.1563	2.359	3	132.1563	5.563	3	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OCu)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(OCu)(O)	132.6330	0.344	2	132.6330	0.118	2	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(OH)(O)	133.6017	1.161	3	132.7404	2.234	5	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(OH)(O)	132.0300	0.000	1	132.7404	2.234	5	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(OH)(O)	130.8670	0.000	1	132.7404	2.234	5	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(ONi)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(ONi)(O)	128.2980	0.000	1	128.2980	0.000	1	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OZn)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(OZn)(O)	132.6445	0.950	2	132.6445	0.902	2	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	132.3127	1.516	3	132.3127	2.297	3	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	132.4730	2.290	2	131.8240	3.885	3	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OC)(O)	130.5260	0.000	1	131.8240	3.885	3	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OH)(O)	134.4210	0.000	1	134.4210	0.000	1	132.3302	3.005	25	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(SC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(SC[5])(O)	132.8800	0.000	1	132.8800	0.000	1	132.5880	0.171	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(SS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(SS)(O)	132.2960	0.000	1	132.2960	0.000	1	132.5880	0.171	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Se-2:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CSeO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(SeSe)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CSeO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(SeSe)(O)	131.9850	0.000	1	131.9850	0.000	1	131.9850	0.000	1	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO)	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO){1|C<3>,1|S<4>}	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(H){2|C<3>,2|O<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	125.1640	0.161	2	125.1640	0.026	2	125.1640	0.026	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C(C[5a]C[5a]S[5a])(NC)(H)	126.8152	1.108	12	126.8152	1.228	12	126.8152	1.228	12	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OCo)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(OCo)(O)	129.8490	0.772	2	129.8490	0.596	2	129.8490	0.596	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.6727	0.600	3	126.6095	0.256	4	126.6095	0.256	4	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.4200	0.000	1	126.6095	0.256	4	126.6095	0.256	4	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(NC)(H)	127.6450	0.000	1	127.6450	0.000	1	126.2660	3.803	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|O<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	124.8870	0.000	1	124.8870	0.000	1	126.2660	3.803	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OMn)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(OMn)(O)	126.5625	0.541	2	126.5625	0.293	2	126.7913	4.136	6	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.9360	3.165	2	127.6690	6.621	3	126.7913	4.136	6	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	129.1350	0.000	1	127.6690	6.621	3	126.7913	4.136	6	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	124.6160	0.000	1	124.6160	0.000	1	126.7913	4.136	6	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(Br){1|S<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	129.3090	0.000	1	129.3090	0.000	1	129.6893	0.113	3	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	129.9450	0.000	1	129.9450	0.000	1	129.6893	0.113	3	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	129.8140	0.000	1	129.8140	0.000	1	129.6893	0.113	3	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN)	C[5a](C[5a]N[5a]Cl)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN){1|Cl<1>}	C[5a](C[5a]N[5a]Cl)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(NO)(H)	126.3290	0.000	1	126.3290	0.000	1	126.3290	0.000	1	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Cl){1|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	130.2015	0.465	2	130.2015	0.216	2	130.2015	0.216	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NN)(H)	127.0987	1.027	3	127.0987	1.054	3	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NC)(H)	127.2604	0.294	5	127.0726	0.946	18	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(NC)(H)	127.9285	0.346	2	127.0726	0.946	18	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]S[5a])(NC)(H)	128.6090	0.000	1	127.0726	0.946	18	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC)(H)	126.6538	1.047	10	127.0726	0.946	18	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[5])(H)	125.7910	0.000	1	125.7910	0.000	1	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	127.0050	0.665	2	126.8725	1.054	19	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	125.6170	0.184	2	126.8725	1.054	19	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	126.8595	1.890	2	126.8725	1.054	19	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	127.5375	1.261	2	126.8725	1.054	19	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[5a])(H)	126.9581	0.958	11	126.8725	1.054	19	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NC[6])(H)	129.3445	0.499	2	128.6613	1.524	3	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6])(H)	127.2950	0.000	1	128.6613	1.524	3	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	127.4000	0.000	1	127.2614	0.953	34	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	127.9355	0.804	4	127.2614	0.953	34	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	128.0870	0.864	3	127.2614	0.953	34	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	126.8871	0.866	10	127.2614	0.953	34	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(H)	127.1634	1.028	16	127.2614	0.953	34	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(NN)(H)	127.3545	0.829	2	126.8039	0.835	41	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NN)(H)	127.7254	1.018	5	126.8039	0.835	41	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(NN)(H)	126.6407	0.921	3	126.8039	0.835	41	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NN)(H)	126.6355	0.838	31	126.8039	0.835	41	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NN[5])(H)	127.5070	0.000	1	127.1930	0.863	5	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(NN[5])(H)	128.2340	0.000	1	127.1930	0.863	5	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NN[5])(H)	126.7413	0.910	3	127.1930	0.863	5	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NN[6a])(H)	124.8740	0.000	1	124.8740	0.000	1	127.0211	1.026	125	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC)(O)	126.8400	0.000	1	126.8400	0.000	1	125.5258	26.932	4	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NN)(O)	125.0877	6.265	3	125.0877	39.246	3	125.5258	26.932	4	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|Pd<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|Pd<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.4050	0.000	1	124.4050	0.000	1	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	126.2928	2.091	4	126.2928	4.371	4	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	129.7230	0.000	1	129.7230	0.000	1	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	127.0045	1.814	4	127.1882	4.615	8	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	129.9570	0.000	1	127.1882	4.615	8	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.5103	2.574	3	127.1882	4.615	8	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	124.6670	0.000	1	127.0006	6.365	9	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(OH)(O)	127.0392	2.764	6	127.0006	6.365	9	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(OH)(O)	129.6420	0.000	1	127.0006	6.365	9	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	126.4610	0.000	1	127.0006	6.365	9	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OMn)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(OMn)(O)	127.9050	0.000	1	127.9050	0.000	1	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(ONi)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(ONi)(O)	123.7700	1.447	2	123.7700	2.093	2	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	127.7080	2.995	2	127.7080	8.972	2	126.8097	5.389	28	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(SCu)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(SCu)(O)	124.9940	0.000	1	124.9940	0.000	1	128.4635	24.075	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-2:O-1:	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS)	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(SC[6a])(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(SC[6a])(O)	131.9330	0.000	1	131.9330	0.000	1	128.4635	24.075	2	128.8580	7.848	434	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-2:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OSr)(OH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(OSr)(OH)	130.1035	0.535	2	130.1035	0.287	2	130.1035	0.287	2	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-2:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC)(OC)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(NC)(OC)	130.2640	0.000	1	130.2640	0.000	1	130.2640	0.000	1	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NN)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NN)(OH)	133.0290	0.000	1	133.0290	0.000	1	133.0290	0.000	1	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OCo)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(OCo)(NC)	131.2460	0.341	3	131.2460	0.116	3	131.9516	0.775	9	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(OCu)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(OCu)(NC)	132.4405	1.331	2	132.4405	1.773	2	131.9516	0.775	9	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(ONi)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(ONi)(NC)	132.2362	0.795	4	132.2362	0.632	4	131.9516	0.775	9	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(ORu)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(ORu)2	134.0665	0.216	2	134.0665	0.047	2	134.0665	0.047	2	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H){3|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	126.4730	0.952	2	126.4730	0.906	2	127.3810	2.220	4	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	128.2890	1.567	2	128.2890	2.455	2	127.3810	2.220	4	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	127.2760	0.000	1	127.2760	0.000	1	127.2760	0.000	1	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	125.8680	0.047	2	125.8680	0.002	2	126.7078	0.741	11	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	126.8944	0.843	9	126.8944	0.710	9	126.7078	0.741	11	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NS)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(NS)2	128.6660	0.000	1	128.6660	0.000	1	128.6660	0.000	1	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC)(OC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(NC)(OC)	129.3270	0.048	2	129.3270	0.002	2	129.3270	0.002	2	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OCu)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(OCu)(NN)	126.2620	0.000	1	126.2620	0.000	1	126.7610	2.408	4	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OSn)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(OSn)(NN)	128.8500	0.000	1	128.8500	0.000	1	126.7610	2.408	4	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(OZn)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(OZn)(NN)	125.9660	1.161	2	125.9660	1.348	2	126.7610	2.408	4	129.0565	7.280	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:4:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	132.5610	0.000	1	132.5610	0.000	1	132.5610	0.000	1	130.9645	5.098	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	129.3680	0.000	1	129.3680	0.000	1	129.3680	0.000	1	130.9645	5.098	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.9560	0.000	1	129.8950	0.007	2	129.4920	0.263	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.8340	0.000	1	129.8950	0.007	2	129.4920	0.263	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH){1|S<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.0890	0.363	2	129.0890	0.132	2	129.4920	0.263	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO){2|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(O)	128.6920	0.424	2	128.6920	0.180	2	128.6920	0.180	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O){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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.6630	0.000	1	125.6630	0.000	1	125.4680	2.218	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	123.4790	0.000	1	125.4030	3.302	3	125.4680	2.218	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	126.3650	1.025	2	125.4030	3.302	3	125.4680	2.218	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	127.5535	0.101	2	127.5535	0.010	2	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]C[5a]N[5a])(NHN)(O)	126.2437	0.534	3	126.7415	1.946	6	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	127.2393	1.958	3	126.7415	1.946	6	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	129.9025	3.014	2	129.9025	9.087	2	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C(C[5a]C[5a]N[5a])(NCH)(O)	132.0330	0.000	1	127.6102	6.271	5	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	126.1970	0.047	2	127.6102	6.271	5	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	126.8120	0.503	2	127.6102	6.271	5	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	131.7970	1.185	3	131.7970	1.403	3	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	127.5470	0.683	2	127.5470	0.467	2	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	127.1200	0.000	1	127.1200	0.000	1	128.1437	5.454	21	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	134.0527	1.583	3	134.0527	2.504	3	134.0527	2.504	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	123.9288	4.353	5	123.9288	18.948	5	123.9288	18.948	5	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:F-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	128.7670	0.000	1	128.7670	0.000	1	128.7670	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CHH)(H)	127.3030	0.000	1	127.3030	0.000	1	127.9707	7.149	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	127.2240	0.000	1	127.2240	0.000	1	127.9707	7.149	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(CBrC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CBrC)(H)	123.3190	0.000	1	123.3190	0.000	1	127.9707	7.149	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	128.5370	2.862	2	128.5370	8.193	2	127.9707	7.149	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	127.0010	0.000	1	126.9895	0.000	2	127.9707	7.149	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|N<2>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|N<2>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.9780	0.000	1	126.9895	0.000	2	127.9707	7.149	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	131.4185	0.120	2	131.4185	0.014	2	127.9707	7.149	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]C[6])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]C[6])(H)	129.3820	0.000	1	129.3820	0.000	1	124.4957	18.024	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(C[6]N[5a,6]C[6])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]N[5a,6]C[6])(H)	122.0525	0.483	2	122.0525	0.233	2	124.4957	18.024	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.0815	0.271	2	125.0815	0.073	2	125.0815	0.073	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(CCS)(H)	134.0431	0.950	9	134.0431	0.902	9	133.0329	5.415	12	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.5300	0.000	1	129.5300	0.000	1	133.0329	5.415	12	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CHS)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(CHS)(H)	133.0020	0.000	1	133.0020	0.000	1	133.0329	5.415	12	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CSeC)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(CSeC)(H)	127.4750	0.000	1	127.4750	0.000	1	133.0329	5.415	12	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	126.0460	0.000	1	126.0460	0.000	1	126.0460	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CCC)(H)	127.2120	0.000	1	127.2120	0.000	1	131.3002	4.230	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CCH)(H)	131.8370	0.000	1	131.8370	0.000	1	131.3002	4.230	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	129.6830	0.000	1	129.6830	0.000	1	131.3002	4.230	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	131.3085	0.428	2	131.3085	0.183	2	131.3002	4.230	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	128.9465	0.776	2	128.9465	0.602	2	131.3002	4.230	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	131.8682	1.242	8	131.8682	1.543	8	131.3002	4.230	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CClC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CClC)(H)	133.9580	2.947	2	133.9580	8.686	2	131.3002	4.230	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CCC)(O)	131.6020	0.000	1	131.6020	0.000	1	132.2583	0.753	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CCH)(O)	132.5865	0.927	2	132.5865	0.859	2	132.2583	0.753	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])2(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])2(O)	134.6680	0.000	1	134.6680	0.000	1	134.6680	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	133.2500	0.000	1	133.4015	0.046	2	133.4015	0.046	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|O<2>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	133.5530	0.000	1	133.4015	0.046	2	133.4015	0.046	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C(C[5a]C[5a]O[5a])(NHN)(O)	131.4880	0.000	1	131.4880	0.000	1	131.3447	0.045	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NHS)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C(C[5a]C[5a]O[5a])(NHS)(O)	131.4460	0.000	1	131.4460	0.000	1	131.3447	0.045	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(NHH)(O)	131.1000	0.000	1	131.1000	0.000	1	131.3447	0.045	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	128.9570	1.568	2	129.8057	1.880	4	129.8057	1.880	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	131.0410	0.000	1	129.8057	1.880	4	129.8057	1.880	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]O[5a])(H)	130.2680	0.000	1	129.8057	1.880	4	129.8057	1.880	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CCC)(H)	131.3760	0.000	1	131.3760	0.000	1	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CCH)(H)	131.1730	0.000	1	131.1730	0.000	1	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	C(C[5a]C[5a]O[5a])(CCC)(H)	131.2510	0.000	1	130.9259	3.773	15	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(CCC)(H)	131.6327	3.311	3	130.9259	3.773	15	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CCC)(H)	130.6905	0.829	2	130.9259	3.773	15	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCC)(H)	130.7064	1.873	9	130.9259	3.773	15	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CCH)(H)	133.1598	0.742	4	131.9795	3.033	34	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(CCH)(H)	131.4640	0.000	1	131.9795	3.033	34	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCH)(H)	131.8345	1.812	29	131.9795	3.033	34	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCN)(H)	129.1667	1.139	3	129.1667	1.298	3	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCS)(H)	136.2117	0.802	3	136.2117	0.642	3	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	132.2760	0.000	1	132.2725	0.000	2	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(CC[5a]C)(H)	132.2690	0.000	1	132.2725	0.000	2	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	137.2018	2.861	5	136.4030	10.377	6	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(H)	132.4090	0.000	1	136.4030	10.377	6	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[6]C)(H)	136.9310	0.185	2	136.9310	0.034	2	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	133.3730	0.000	1	131.9352	1.141	5	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[6]H)(H)	131.5757	0.812	4	131.9352	1.141	5	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	136.8890	0.000	1	134.9107	14.102	7	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	129.4745	0.267	2	134.9107	14.102	7	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[6a]C)(H)	137.1343	0.763	4	134.9107	14.102	7	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	133.0030	1.196	5	133.0030	1.432	5	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]O[5a])(CHN)(H)	132.1150	0.000	1	131.9471	0.222	8	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CHN)(H)	131.9231	0.503	7	131.9471	0.222	8	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CNN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CNN)(H)	136.8360	0.000	1	136.8360	0.000	1	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5]H)(H)	133.9190	0.000	1	133.9190	0.000	1	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CSeC)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C(C[5a]C[5a]O[5a])(CSeC)(H)	131.0480	0.000	1	131.0480	0.000	1	132.5594	6.687	95	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:I-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCI)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(I)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCI){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CCH)(I)	135.1700	0.000	1	135.1700	0.000	1	135.1700	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CCO)(O)	136.4130	0.000	1	136.4130	0.000	1	131.9457	24.790	31	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCC)(O)	123.2260	11.564	3	123.2260	133.733	3	131.9457	24.790	31	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCH)(O)	132.5808	1.596	18	132.5808	2.546	18	131.9457	24.790	31	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCS)(O)	125.4575	2.064	2	125.4575	4.260	2	131.9457	24.790	31	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	136.4520	0.000	1	135.3495	2.431	2	131.9457	24.790	31	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	134.2470	0.000	1	135.3495	2.431	2	131.9457	24.790	31	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[6a]C)(O)	132.5480	0.000	1	132.5480	0.000	1	131.9457	24.790	31	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CNO)(O)	135.9027	0.440	4	135.9027	0.193	4	131.9457	24.790	31	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5,6a]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	C(C[5a]C[5a]O[5a])(C[5]C[5,6a]2)(H)	128.9610	0.000	1	128.9610	0.000	1	133.8174	7.195	7	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(H)	134.7040	2.190	4	134.7040	4.797	4	133.8174	7.195	7	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(H)	134.4725	1.091	2	134.4725	1.190	2	133.8174	7.195	7	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	133.8590	0.000	1	133.8590	0.000	1	128.4085	4.488	10	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	129.8680	0.000	1	129.8680	0.000	1	128.4085	4.488	10	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])2(H)	127.5447	0.608	8	127.5447	0.370	8	128.4085	4.488	10	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	134.0360	0.000	1	134.0360	0.000	1	133.9332	6.847	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	135.5195	2.184	2	135.5195	4.771	2	133.9332	6.847	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	130.6580	0.000	1	130.6580	0.000	1	133.9332	6.847	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6]C[6,6]C[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[6]C[6,6]C[6])(H)	130.0500	0.000	1	130.0500	0.000	1	137.3201	7.573	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)	139.1093	0.243	4	137.7744	4.334	16	137.3201	7.573	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)	137.3295	2.243	12	137.7744	4.334	16	137.3201	7.573	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6]C[5,6]C[6])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[6]C[5,6]C[6])(O)	129.4900	0.000	1	129.4900	0.000	1	129.4900	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	135.3670	0.000	1	137.1153	4.589	3	134.7291	11.011	8	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	137.9895	2.143	2	137.1153	4.589	3	134.7291	11.011	8	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	131.9910	0.000	1	131.9910	0.000	1	134.7291	11.011	8	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]S[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]S[6a])(O)	133.9800	0.000	1	133.9800	0.000	1	134.7291	11.011	8	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	133.5053	4.374	3	133.5053	19.132	3	134.7291	11.011	8	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NLiC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(NLiC)(H)	133.6788	0.774	9	133.6788	0.599	9	135.7152	11.949	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NPdC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NPdC)(H)	128.0150	0.000	1	128.0150	0.000	1	135.7152	11.949	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NPdN)(H)	139.3900	0.153	2	139.3900	0.023	2	135.7152	11.949	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NPtN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NPtN)(H)	138.3815	1.032	2	138.3815	1.064	2	135.7152	11.949	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NReN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NReN)(H)	137.7120	4.166	6	137.7120	17.355	6	135.7152	11.949	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NRuN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NRuN)(H)	138.1025	0.120	2	138.1025	0.014	2	135.7152	11.949	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NZnC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NZnC)(H)	134.0110	1.788	2	134.0110	3.195	2	135.7152	11.949	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NCC)(O)	128.1250	0.000	1	128.1250	0.000	1	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(NCH)(O)	132.7010	0.000	1	132.0835	2.378	26	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NCH)(O)	132.0588	1.569	25	132.0835	2.378	26	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[3x6]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NC[3x6]H)(O)	129.8210	0.000	1	129.8210	0.000	1	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	129.3490	0.000	1	129.3490	0.000	1	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NC[5a]H)(O)	131.7490	0.000	1	131.7490	0.000	1	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	131.4331	0.988	8	131.4331	0.976	8	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(NHN)(O)	133.5090	0.000	1	132.6527	5.822	34	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(NHN)(O)	132.6267	2.445	33	132.6527	5.822	34	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C(C[5a]C[5a]O[5a])(NCC)(O)	128.7020	0.000	1	128.7020	0.000	1	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C(C[5a]C[5a]O[5a])(NCH)(O)	134.9400	0.000	1	134.9400	0.000	1	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C(C[5a]C[5a]O[5a])(NHH)(O)	132.8210	1.007	3	132.8210	1.014	3	132.1685	4.262	77	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNS)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNS){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]O[5a])(NC[6a]H)(S)	132.4695	0.042	2	132.4695	0.002	2	132.4695	0.002	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	131.5985	4.984	2	131.5985	24.844	2	133.8473	17.172	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	136.0960	2.539	2	136.0960	6.444	2	133.8473	17.172	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:H-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)	137.8430	0.000	1	137.8430	0.000	1	137.8430	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	128.0370	0.000	1	128.0370	0.000	1	128.0370	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	N[5]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	135.2930	0.000	1	135.2930	0.000	1	135.2930	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]H)(O[5a]B[5a])(CC[6a]H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]H)(O[5a]B[5a])(CC[6a]H){1|C<4>,2|F<1>}	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(H){2|F<1>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	123.5875	0.153	2	123.5875	0.024	2	123.5875	0.024	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|Si<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]C)(H){1|Si<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(H)	122.8410	0.000	1	122.8410	0.000	1	126.6914	6.947	7	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){2|C<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.3332	2.208	6	127.3332	4.877	6	126.6914	6.947	7	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){2|C<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	119.8274	0.206	5	119.8274	0.042	5	119.8274	0.042	5	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br){2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	127.9873	0.240	3	127.9873	0.057	3	127.9873	0.057	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)(H){1|S<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.8810	0.000	1	127.8810	0.000	1	125.8892	4.530	6	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)(H){1|S<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	126.9080	0.260	2	126.9080	0.068	2	125.8892	4.530	6	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(H)	123.1980	0.472	2	123.1980	0.223	2	125.8892	4.530	6	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.2420	0.000	1	127.2420	0.000	1	125.8892	4.530	6	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	120.3143	1.211	4	120.3143	1.467	4	120.3143	1.467	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	122.2735	0.310	2	122.2735	0.096	2	122.2735	0.096	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	130.8700	0.000	1	130.8700	0.000	1	131.5786	3.867	7	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	131.6967	2.127	6	131.6967	4.523	6	131.5786	3.867	7	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C(C[5a]C[5a]S[5a])(NCC)(O)	135.6535	1.142	2	135.6535	1.304	2	135.6535	1.304	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,2|O<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	131.0750	0.000	1	131.0750	0.000	1	130.7747	0.068	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|O<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	130.6245	0.016	2	130.6245	0.000	2	130.7747	0.068	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(Cl){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	129.1965	0.482	2	129.1965	0.232	2	129.1965	0.232	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(H)	123.0390	0.000	1	123.0390	0.000	1	124.7978	4.215	6	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	124.5362	1.811	4	124.5362	3.279	4	124.7978	4.215	6	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	127.6030	0.000	1	127.6030	0.000	1	124.7978	4.215	6	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])2(O)	126.6023	4.044	3	126.6023	16.350	3	126.6023	16.350	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	130.0830	0.000	1	130.0830	0.000	1	130.0830	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	134.1925	0.414	2	134.1925	0.171	2	134.1925	0.171	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	136.4544	0.604	20	136.4544	0.365	20	135.0215	6.940	27	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|Si<4>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	131.5267	0.091	6	130.9276	2.519	7	135.0215	6.940	27	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	127.3330	0.000	1	130.9276	2.519	7	135.0215	6.940	27	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(Cl){1|N<2>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	127.2440	0.000	1	127.2440	0.000	1	127.5160	0.148	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]C)(Cl){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.7880	0.000	1	127.7880	0.000	1	127.5160	0.148	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Cl){1|H<1>}	C(C[5a]C[5a]S[5a])(NHN)(O)	125.2030	0.000	1	125.2030	0.000	1	125.2030	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]S[5a])(H)	123.4090	0.000	1	123.4090	0.000	1	123.4090	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C(C[5]C[5,6a]O[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5]C[5,6a]O[5])(C[5a]C[5a]S[5a])(H)	124.6150	0.000	1	124.6150	0.000	1	123.3393	1.763	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	123.4380	0.000	1	122.7015	1.085	2	123.3393	1.763	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]S[5a])(H)	121.9650	0.000	1	122.7015	1.085	2	123.3393	1.763	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:F-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF){1|Si<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|Si<4>}	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	124.8530	0.000	1	124.8530	0.000	1	124.8530	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CCH)(H)	127.0860	0.000	1	127.0860	0.000	1	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	128.4800	0.585	3	128.4800	0.342	3	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.2700	0.908	2	127.2700	0.824	2	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	126.3780	0.000	1	126.3780	0.000	1	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(CCC)(H)	123.9712	0.818	5	123.9712	0.669	5	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	129.6805	1.834	2	129.6805	3.362	2	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	126.9655	0.514	2	126.9655	0.264	2	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CBr2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CBr2)(H)	124.1300	0.000	1	124.1300	0.000	1	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	124.9115	0.065	4	124.3564	3.506	22	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(H)	124.6428	2.260	12	124.3564	3.506	22	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<5>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<5>}	C(C[5a]C[5a]S[5a])(CCC)(H)	124.1745	0.535	2	124.3564	3.506	22	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	123.0330	1.617	4	124.3564	3.506	22	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	125.6743	0.812	4	126.6827	2.045	23	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(H)	129.0793	2.007	3	126.6827	2.045	23	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CCH)(H)	126.7310	0.000	1	126.6827	2.045	23	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(CCH)(H)	126.9984	0.746	5	126.6827	2.045	23	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	126.2043	0.980	10	126.6827	2.045	23	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCN)(H)	123.8817	0.739	6	123.8817	0.546	6	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCS)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCS)(H)	123.7495	0.605	2	123.7495	0.366	2	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	126.9350	0.000	1	126.9507	0.149	6	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	126.7630	0.000	1	126.9507	0.149	6	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	127.0015	0.482	4	126.9507	0.149	6	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(H)	125.2640	0.000	1	125.2640	0.000	1	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	130.3930	0.000	1	124.9466	7.180	28	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.9495	0.149	2	124.9466	7.180	28	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	123.8183	2.578	18	124.9466	7.180	28	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.6190	0.746	6	124.9466	7.180	28	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	125.7700	0.000	1	124.9466	7.180	28	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	127.0480	1.258	4	125.7871	2.754	11	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6]H)(H)	125.0666	1.460	7	125.7871	2.754	11	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	123.8150	0.748	2	123.2620	0.721	4	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	122.7090	0.617	2	123.2620	0.721	4	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	124.9950	0.000	1	124.1833	0.758	6	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	125.5550	0.000	1	124.1833	0.758	6	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(H)	123.6375	0.140	4	124.1833	0.758	6	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	126.8825	1.102	2	126.5781	5.573	14	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	127.2113	0.271	4	126.5781	5.573	14	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	129.5110	0.000	1	126.5781	5.573	14	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|S<2>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	128.5300	0.000	1	126.5781	5.573	14	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	125.2403	3.036	6	126.5781	5.573	14	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CHN)(H)	126.5150	1.608	2	126.5150	2.586	2	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CRuH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CRuH)(H)	129.4541	2.436	8	129.4541	5.934	8	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	126.3350	0.000	1	126.3350	0.000	1	125.7313	5.564	151	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(O)	128.7560	0.185	2	128.7560	0.034	2	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	131.0493	0.625	9	130.6273	0.414	37	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	131.0113	0.291	6	130.6273	0.414	37	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|I<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	130.8875	0.305	2	130.6273	0.414	37	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	130.2961	0.583	20	130.6273	0.414	37	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCS)(O)	128.4670	1.041	2	128.4670	1.083	2	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	129.5635	0.100	2	129.5635	0.010	2	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	130.2150	0.000	1	130.2150	0.000	1	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	123.3165	1.211	2	126.3534	23.992	5	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Si<4>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	131.6295	0.571	2	126.3534	23.992	5	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	121.8750	0.000	1	126.3534	23.992	5	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	130.4570	0.000	1	130.4570	0.000	1	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	130.4655	0.593	2	130.4655	0.352	2	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CHP)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CHP)(O)	130.7440	0.000	1	130.7440	0.000	1	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CNO)(O)	121.6610	0.000	1	121.6610	0.000	1	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	129.1050	0.000	1	129.1050	0.000	1	129.8484	5.035	55	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5,6a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5,6a]2)(H)	127.9710	0.000	1	127.9710	0.000	1	123.7547	9.020	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	123.9700	4.408	5	122.7884	11.945	9	123.7547	9.020	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	120.3230	0.000	1	122.7884	11.945	9	123.7547	9.020	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	121.0470	0.000	1	122.7884	11.945	9	123.7547	9.020	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(H)	121.9380	0.553	2	122.7884	11.945	9	123.7547	9.020	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(H)	124.3947	1.812	7	124.3947	3.285	7	123.7547	9.020	17	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	134.7920	0.000	1	134.7920	0.000	1	133.3175	4.348	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5])(O)	131.8430	0.000	1	131.8430	0.000	1	133.3175	4.348	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])2(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])2(H)	124.6260	0.000	1	124.6260	0.000	1	124.6260	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	129.8200	0.000	1	129.8200	0.000	1	130.0887	2.015	14	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	129.2750	0.000	1	129.2750	0.000	1	130.0887	2.015	14	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	130.3660	1.675	3	130.3660	2.804	3	130.0887	2.015	14	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	129.5988	1.202	5	129.5988	1.445	5	130.0887	2.015	14	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])2(O)	130.3660	0.000	1	130.7638	3.605	4	130.0887	2.015	14	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])2(O)	130.8963	2.302	3	130.7638	3.605	4	130.0887	2.015	14	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6,6a]C[6])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6,6a]C[6])(H)	123.9070	0.000	2	123.9070	0.000	2	123.1722	2.630	15	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	124.4462	0.390	4	123.0592	2.965	13	123.1722	2.630	15	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	121.2420	0.000	1	123.0592	2.965	13	123.1722	2.630	15	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	120.1750	0.000	1	123.0592	2.965	13	123.1722	2.630	15	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	124.6785	0.084	2	123.0592	2.965	13	123.1722	2.630	15	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	120.8515	0.780	2	123.0592	2.965	13	123.1722	2.630	15	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	123.1690	0.283	3	123.0592	2.965	13	123.1722	2.630	15	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(O)	129.7950	0.000	1	129.7950	0.000	1	129.7950	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])(H)	133.3130	0.000	1	133.3130	0.000	1	133.3130	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	131.4190	0.445	3	129.9450	2.055	10	130.2371	2.788	11	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	129.3133	1.210	7	129.9450	2.055	10	130.2371	2.788	11	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O){1|S<4>}	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	133.1580	0.000	1	133.1580	0.000	1	130.2371	2.788	11	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NCoN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NCoN)(H)	123.5410	0.000	1	123.5410	0.000	1	122.4303	0.928	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NPdN)(H)	121.8750	0.079	2	121.8750	0.006	2	122.4303	0.928	3	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NHH)(O)	129.2197	3.345	3	129.2197	11.192	3	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C(C[5a]C[5a]S[5a])(NCH)(O)	131.1103	0.894	14	131.1103	0.800	14	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NCH)(O)	130.7822	0.801	6	131.2857	0.613	28	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	132.3700	0.424	2	131.2857	0.613	28	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	131.3283	0.698	20	131.2857	0.613	28	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	127.7770	0.000	1	127.7770	0.000	1	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	126.7990	0.000	1	126.7990	0.000	1	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NC[6]H)(O)	131.4332	0.972	4	131.4332	0.944	4	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	131.9245	0.932	4	131.4356	0.804	9	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	131.0444	0.726	5	131.4356	0.804	9	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NHN)(O)	125.9653	5.564	29	125.9653	30.956	29	129.3868	16.720	89	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]N[5])(H)	124.4180	0.000	1	124.4180	0.000	1	124.4180	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	130.2960	0.000	1	130.2960	0.000	1	130.2960	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	130.8630	0.294	2	130.8630	0.087	2	130.8630	0.087	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(O)	130.1750	0.000	1	130.1750	0.000	1	130.1750	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6,6]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[6,6]C[6,6]N[3x6])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[6,6]C[6,6]N[3x6])(C[5a]C[5a]S[5a])(H)	124.9642	0.298	4	124.9642	0.089	4	124.9642	0.089	4	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|S<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	120.3049	0.621	13	120.3049	0.386	13	120.5020	0.582	16	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|C<3>}	C(C[5a]C[5a]S[5a])(COO)(H)	122.0550	0.000	1	121.2385	1.333	2	120.5020	0.582	16	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|N<2>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|N<2>}	C(C[5a]C[5a]S[5a])(COO)(H)	120.4220	0.000	1	121.2385	1.333	2	120.5020	0.582	16	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|N<2>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O){1|N<2>}	C(C[5a]C[5a]S[5a])(COO)(H)	121.5910	0.000	1	121.5910	0.000	1	120.5020	0.582	16	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C(C[5a]C[5a]S[5a])2(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|C<4>,1|S<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	C(C[5a]C[5a]S[5a])2(H)	121.3470	0.000	1	121.3470	0.000	1	121.9325	0.686	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|H<1>,1|S<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|S<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	122.5180	0.000	1	122.5180	0.000	1	121.9325	0.686	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|N<2>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|N<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	118.3270	0.000	1	120.3041	1.305	7	120.4360	0.487	20	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|S<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.6337	0.809	6	120.3041	1.305	7	120.4360	0.487	20	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|N<2>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.5130	0.000	1	120.5071	0.103	13	120.4360	0.487	20	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|S<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.5066	0.335	12	120.5071	0.103	13	120.4360	0.487	20	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	C(C[5a]C[5a]S[5a])(NCC)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN){1|H<1>,1|N<2>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	C(C[5a]C[5a]S[5a])(NCC)(H)	118.5520	0.030	2	118.5520	0.001	2	118.5520	0.001	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	128.7620	2.698	2	128.7620	7.281	2	128.7620	7.281	2	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	119.7590	0.116	2	119.7590	0.013	2	120.2232	0.726	5	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){2|N<2>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O){1|C<3>,1|N<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.5327	1.042	3	120.5327	1.086	3	120.2232	0.726	5	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,5a]-3:C[5a]-3:O-1:	C[6a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	119.4510	0.000	1	119.4510	0.000	1	119.4510	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH){1|C<4>,1|N<2>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|H<1>,1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(COO)(H)	122.5180	0.000	1	122.5180	0.000	1	122.5180	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H){1|C<4>,1|N<2>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|H<1>,1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	122.1060	0.000	1	122.1060	0.000	1	122.1060	0.000	1	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|C<4>,1|N<2>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.5915	0.875	2	120.0902	1.167	22	120.1341	1.122	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|H<1>,1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	119.9871	1.109	19	120.0902	1.167	22	120.1341	1.122	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|C<4>,1|N<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	121.0470	0.000	1	120.0902	1.167	22	120.1341	1.122	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|N<2>,1|N<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]S[5a]C)(O){1|C<4>,1|H<1>,1|N<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.6175	0.893	2	120.6175	0.798	2	120.1341	1.122	24	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(H)	122.8740	0.000	1	122.8740	0.000	1	121.2600	0.758	10	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(COO)(H)	121.2051	0.615	7	121.0807	0.491	9	121.2600	0.758	10	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(COO)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){3|C<3>}	C(C[5a]C[5a]S[5a])(COO)(H)	120.6450	1.079	2	121.0807	0.491	9	121.2600	0.758	10	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.2810	0.545	3	120.9993	1.480	9	120.9993	1.480	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|S<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|S<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	120.8895	1.447	4	120.9993	1.480	9	120.9993	1.480	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){3|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	122.2965	0.045	2	120.9993	1.480	9	120.9993	1.480	9	128.7958	25.764	933	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(CN)	127.6610	0.000	1	127.6610	0.000	1	127.6610	0.000	1	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]2)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]2)(OC)	132.2900	0.000	1	132.2900	0.000	1	132.0795	0.089	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	131.8690	0.000	1	131.8690	0.000	1	132.0795	0.089	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	131.1345	0.589	2	131.1345	0.347	2	131.1345	0.347	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]H)(CN)	131.9085	0.301	2	131.9085	0.090	2	131.9085	0.090	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(COO)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(COO)(NO)	133.2890	0.000	1	133.2890	0.000	1	133.2890	0.000	1	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(OCu)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCH)(OCu)	130.4730	0.000	1	130.4730	0.000	1	131.9023	1.282	4	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(OH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCH)(OH)	132.6280	0.000	1	132.6280	0.000	1	131.9023	1.282	4	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(ONi)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[5]H)(ONi)	132.2540	1.014	2	132.2540	1.028	2	131.9023	1.282	4	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CN)	134.9100	0.668	2	134.9100	0.446	2	134.9100	0.446	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H){3|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	122.4805	0.197	2	122.4805	0.039	2	122.4805	0.039	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(COO)(CN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(COO)(CN)	125.4690	0.000	1	125.4690	0.000	1	125.4690	0.000	1	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	126.2240	0.000	1	126.5655	0.233	2	126.5655	0.233	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(CN)	126.9070	0.000	1	126.5655	0.233	2	126.5655	0.233	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	124.7841	0.738	12	124.8754	0.608	13	125.4251	1.348	18	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	125.9710	0.000	1	124.8754	0.608	13	125.4251	1.348	18	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCO)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCO)(CN)	126.2430	0.000	1	126.2430	0.000	1	125.4251	1.348	18	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(CN)	126.2080	0.000	1	126.2080	0.000	1	125.4251	1.348	18	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	127.3760	0.000	1	127.2737	0.084	3	125.4251	1.348	18	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(CN)	127.2225	0.391	2	127.2737	0.084	3	125.4251	1.348	18	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]N)(NC[6a])	128.4197	0.918	6	128.4197	0.843	6	128.4229	0.719	8	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(COO)(NS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(COO)(NS)	128.4325	0.906	2	128.4325	0.820	2	128.4229	0.719	8	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(OCu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(OCu)	129.6960	0.000	1	129.6960	0.000	1	128.7230	2.650	7	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(OIr)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(OIr)	128.3100	0.000	1	128.3100	0.000	1	128.7230	2.650	7	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(ONi)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(ONi)	128.7450	0.000	1	128.7450	0.000	1	128.7230	2.650	7	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(OOs)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(OOs)	125.3960	0.000	1	125.3960	0.000	1	128.7230	2.650	7	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(OPd)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(OPd)	129.3220	0.775	2	129.3220	0.601	2	128.7230	2.650	7	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(ORu)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(ORu)	130.2700	0.000	1	130.2700	0.000	1	128.7230	2.650	7	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(SC)	128.8550	0.000	1	128.8550	0.000	1	128.3320	0.547	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	127.8090	0.000	1	127.8090	0.000	1	128.3320	0.547	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	127.6575	0.443	2	127.6575	0.197	2	127.6575	0.197	2	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NC[6a]N)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]N)(NN)	126.6930	0.000	1	126.6930	0.000	1	126.6930	0.000	1	128.0167	9.209	57	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]C[6a]){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){3|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	124.0000	0.000	1	124.0000	0.000	1	124.0000	0.000	1	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	128.9050	0.000	1	128.9050	0.000	1	127.7265	2.778	2	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C(C[5a]C[5a]N[5a])2(CCH)	126.5480	0.000	1	126.5480	0.000	1	127.7265	2.778	2	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCH)(CCO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCH)(CCO)	136.2940	0.000	1	136.2940	0.000	1	135.8125	0.464	2	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCO)(CNO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CCO)(CNO)	135.3310	0.000	1	135.3310	0.000	1	135.8125	0.464	2	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	134.5300	2.833	2	134.5300	8.024	2	134.5300	8.024	2	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C[6])	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(C[6]C[6]2)	127.3380	0.000	1	127.3380	0.000	1	127.3380	0.000	1	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NCH)	132.1300	1.663	4	132.1300	2.767	4	133.3293	3.644	7	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2)(NC[6a]H)	135.0455	0.234	2	135.0455	0.055	2	133.3293	3.644	7	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(NHS)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(NHS)	134.6940	0.000	1	134.6940	0.000	1	133.3293	3.644	7	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])2(CC[5a]2)	132.3367	1.415	8	132.3367	2.001	8	132.3367	2.001	8	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC[6a]C)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC[6a]C){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]H)	132.0470	0.000	1	132.0470	0.000	1	132.0470	0.000	1	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:C-3:	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCN)	C[5a](N[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCN){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){1|O<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(NC[6a]C)(CHH)	133.3190	0.000	1	133.3190	0.000	1	133.3190	0.000	1	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5]){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	125.8050	0.847	2	125.8050	0.718	2	125.8050	0.718	2	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5]){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.1112	3.258	4	125.1112	10.613	4	125.1112	10.613	4	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5a]C[6a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5a]C[6a]){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	123.4455	1.057	2	123.4455	1.118	2	123.4455	1.118	2	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a]Cl)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CC[6a]C){1|Cl<1>}	C[5a](C[5a]N[5a]Cl)(C[5a]S[5a]C)(Cl)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCH)	127.9900	0.000	1	127.9900	0.000	1	127.9900	0.000	1	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCH)	128.4520	0.000	1	128.4520	0.000	1	128.4520	0.000	1	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	133.6995	0.042	2	133.6995	0.002	2	133.6995	0.002	2	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])2(CC[5a]2)	126.8550	1.599	6	127.6255	3.680	14	127.6255	3.680	14	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])2(CC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Si<4>}	C(C[5a]C[5a]S[5a])2(CC[5a]2)	128.2034	2.029	8	127.6255	3.680	14	127.6255	3.680	14	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]N[6]O[6])(NCS)	123.8490	0.000	1	123.8490	0.000	1	123.8490	0.000	1	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6]H)	126.1740	0.000	1	126.1740	0.000	1	126.1740	0.000	1	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	126.2920	0.103	2	126.3853	0.031	3	126.3853	0.031	3	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|H<1>,1|P<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|P<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	126.5720	0.000	1	126.3853	0.031	3	126.3853	0.031	3	129.3494	14.994	56	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:4:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[6a]H)(CCHH)	132.9720	0.000	1	132.9720	0.000	1	132.9720	0.000	1	129.8288	20.474	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:4:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	N[5]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]C)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(N[5]C[5,5,6]N[5])(C[5a]C[5a]O[5a])(CH3)	136.7630	0.000	2	136.7630	0.000	2	136.7630	0.000	2	129.8288	20.474	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	128.0193	0.537	3	128.7175	2.142	4	128.7158	1.607	5	129.8288	20.474	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CC[5a]C)(CH3)	130.8120	0.000	1	128.7175	2.142	4	128.7158	1.607	5	129.8288	20.474	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(CCCH)	128.7090	0.000	1	128.7090	0.000	1	128.7158	1.607	5	129.8288	20.474	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(NNiN)(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(NNiN)(CH3)	124.1055	0.292	2	124.1055	0.085	2	124.1055	0.085	2	129.8288	20.474	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(CHHO)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(CHHO)(O)	126.6140	0.000	1	126.6140	0.000	1	126.6140	0.000	1	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	131.2100	0.000	1	131.2100	0.000	1	131.2100	0.000	1	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	127.4720	0.000	1	127.4720	0.000	1	127.4720	0.000	1	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(O)	131.6090	0.000	1	131.9370	0.215	2	132.1116	0.210	7	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(O)	132.2650	0.000	1	131.9370	0.215	2	132.1116	0.210	7	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CHHO)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CHHO)(O)	132.0875	0.511	4	132.0875	0.261	4	132.1116	0.210	7	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CHHS)(O)	132.5570	0.000	1	132.5570	0.000	1	132.1116	0.210	7	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-4:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	131.4300	0.000	1	131.4300	0.000	1	132.1230	0.960	2	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-4:O-1:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	132.8160	0.000	1	132.8160	0.000	1	132.1230	0.960	2	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCHH)(O)	132.7413	1.903	4	132.7413	3.623	4	133.5238	2.246	11	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CCHO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CCHO)(O)	133.3240	0.000	1	133.3240	0.000	1	133.5238	2.246	11	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	135.8720	0.000	1	135.8720	0.000	1	133.5238	2.246	11	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CHHS)(O)	134.5950	0.000	1	134.5950	0.000	1	133.5238	2.246	11	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	134.6280	0.000	1	134.6280	0.000	1	133.5238	2.246	11	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	133.0180	0.820	2	133.0180	0.673	2	133.5238	2.246	11	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CH3)(O)	133.3420	0.000	1	133.3420	0.000	1	133.5238	2.246	11	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	133.9280	0.000	1	133.9280	0.000	1	133.9280	0.000	1	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	127.6785	2.524	2	127.6785	6.369	2	128.6766	3.174	5	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	129.8040	1.314	2	129.8040	1.726	2	128.6766	3.174	5	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CHHN)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CHHN)(O)	128.4180	0.000	1	128.4180	0.000	1	128.6766	3.174	5	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C(C[5a]C[5a]S[5a])(CBrCH)(O)	135.1540	0.000	1	135.1540	0.000	1	133.2362	8.773	5	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	132.7568	3.188	4	132.7568	10.165	4	133.2362	8.773	5	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CHHN)(H)	126.6660	0.000	1	126.6660	0.000	1	126.6660	0.000	1	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(O)	129.2033	0.329	3	129.5115	0.452	4	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]S[5a])(CH3)(O)	130.4360	0.000	1	129.5115	0.452	4	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCCH)(O)	130.3700	0.000	1	130.3700	0.000	1	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCFF)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCFF)(O)	134.6550	0.000	1	134.6550	0.000	1	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	128.5190	3.064	3	129.3441	1.691	17	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	129.5410	0.000	1	129.3441	1.691	17	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	129.5194	0.696	13	129.3441	1.691	17	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	128.7015	1.429	4	128.7015	2.041	4	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	129.8430	0.000	1	129.8430	0.000	1	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<3>}	C(C[5a]C[5a]S[5a])(CH3)(O)	129.4930	0.000	1	129.1696	0.557	5	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CH3)(O)	129.0888	0.837	4	129.1696	0.557	5	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CHHS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CHHS)(O)	130.0162	0.278	4	130.0162	0.077	4	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CRu2C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CRu2C)(O)	128.6970	0.107	2	128.6970	0.012	2	129.4840	1.850	39	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	130.1250	0.684	2	130.1250	0.469	2	129.6580	0.889	3	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	128.7240	0.000	1	128.7240	0.000	1	129.6580	0.889	3	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	130.0759	0.626	7	130.0759	0.391	7	130.0759	0.391	7	130.5074	5.058	84	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-2:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC3)(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(CC3)(CC)	128.2960	0.082	2	128.2960	0.007	2	128.2960	0.007	2	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(NO)	131.4603	0.739	3	131.4603	0.545	3	131.4603	0.545	3	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5a]C[5a]O[5a])(CH3)(NO)	132.7392	0.311	4	132.7392	0.097	4	134.7290	3.759	13	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CH3)(NN)	133.4403	0.156	3	133.4403	0.024	3	134.7290	3.759	13	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CHHN)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CHHN)(NO)	136.9595	0.073	2	136.9595	0.005	2	134.7290	3.759	13	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	136.5700	0.384	4	136.5700	0.147	4	134.7290	3.759	13	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CH3)(NN)	127.9565	0.332	6	127.9565	0.110	6	127.9565	0.110	6	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CCHH)(NN)	129.1430	0.081	3	129.1430	0.007	3	128.4890	1.814	24	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(NC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(NC)	129.4110	0.000	1	129.4110	0.000	1	128.4890	1.814	24	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]S[5a])(CH3)(NN)	129.7630	0.484	2	128.3557	2.173	19	128.4890	1.814	24	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(NN)	128.1901	1.467	17	128.3557	2.173	19	128.4890	1.814	24	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CH3)(NO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(NO)	128.1370	0.000	1	128.1370	0.000	1	128.4890	1.814	24	130.2901	9.941	48	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(CCH)	131.6830	0.000	1	131.6830	0.000	1	131.8575	0.061	2	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CH3)(CHN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(CHN)	132.0320	0.000	1	132.0320	0.000	1	131.8575	0.061	2	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(CHHO)(CCH)	132.3830	0.000	1	132.3830	0.000	1	132.3830	0.000	1	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(CC[5a]C[5])	132.3790	0.000	1	132.3790	0.000	1	133.5805	2.887	2	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CHH)	134.7820	0.000	1	134.7820	0.000	1	133.5805	2.887	2	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]S[5a])(CF3)(CCC)	126.2310	0.000	1	126.2310	0.000	1	126.2310	0.000	1	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CCFF)(CCC)	128.3485	0.521	2	128.3485	0.272	2	127.8957	0.593	6	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]HH)(CCO)	127.1570	0.000	1	127.1570	0.000	1	127.8957	0.593	6	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CF3)(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(CF3)(CCC)	127.3225	0.350	2	127.3225	0.123	2	127.8957	0.593	6	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(CF3)(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[5a]C[5a]S[5a])(CF3)(CCH)	128.8750	0.000	1	128.8750	0.000	1	127.8957	0.593	6	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C-4:N-3:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	C(C[5a]C[5a]S[5a])(CH3)(NHN)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN){1|C<4>,1|S<1>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	C(C[5a]C[5a]S[5a])(CH3)(NHN)	125.9390	0.000	1	125.9390	0.000	1	125.9390	0.000	1	129.4464	8.118	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:1:	4:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	130.7113	0.491	3	130.7113	0.241	3	130.7113	0.241	3	130.7113	0.241	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:N-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN)	C(C[5a]C[5a]S[5a])(N)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN){1|H<1>}	C(C[5a]C[5a]S[5a])(N)(O)	127.2890	0.000	1	127.2890	0.000	1	127.2890	0.000	1	127.2890	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.9070	0.000	1	130.9070	0.000	1	131.8335	1.717	2	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.7600	0.000	1	132.7600	0.000	1	131.8335	1.717	2	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO){1|C<4>,2|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>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.8790	0.000	1	130.9840	0.022	2	130.9840	0.022	2	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO){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>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.0890	0.000	1	130.9840	0.022	2	130.9840	0.022	2	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO){1|N<3>,2|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>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.5670	0.546	2	127.0480	0.843	3	127.0480	0.843	3	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO){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>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.0100	0.000	1	127.0480	0.843	3	127.0480	0.843	3	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C(C[5a]C[5a]N[5a])(OC)(O)	129.9420	2.950	3	129.9420	8.705	3	129.9420	8.705	3	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	134.0250	0.000	1	134.0250	0.000	1	134.0250	0.000	1	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OC)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OC){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]C[5a]O[5a])(OC)(O)	136.4640	0.000	1	136.4640	0.000	1	136.4640	0.000	1	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(OC)	C(C[5a]C[5a]O[5a])(ORu)(O)	C[5a](C[5a]C[5a]O)(O[5a]C[5a])(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(OC){1|C<3>}	C(C[5a]C[5a]O[5a])(ORu)(O)	133.2310	0.890	2	133.2310	0.791	2	133.2310	0.791	2	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(COO){1|C<4>,2|C<3>}	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>}	C(C[5a]C[5a]O[5a])(OC)(O)	137.1720	0.000	1	137.1720	0.000	1	137.1720	0.000	1	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.3800	0.000	1	126.3800	0.000	1	124.8455	4.709	2	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|C<3>,1|O<1>,1|O<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.3110	0.000	1	123.3110	0.000	1	124.8455	4.709	2	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NS)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NS){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	125.2990	0.000	1	125.2990	0.000	1	125.2990	0.000	1	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.3560	0.904	2	124.3560	0.817	2	123.7343	0.645	6	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	123.4235	0.645	4	123.4235	0.416	4	123.7343	0.645	6	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	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>}	C(C[5a]C[5a]S[5a])(OC)(O)	132.4353	1.803	3	132.4353	3.251	3	132.4353	3.251	3	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO){1|O<1>,2|C<3>}	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.4960	0.000	1	126.4960	0.000	1	126.4960	0.000	1	128.9974	19.033	28	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:N-2:O-2:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN)	C(C[5a]C[5a]O[5a])(NH)(OC)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN){1|C<4>}	C(C[5a]C[5a]O[5a])(NH)(OC)	135.6320	0.000	1	135.6320	0.000	1	135.6320	0.000	1	135.6320	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CN)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CN){3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(O)	128.3020	0.000	1	128.3020	0.000	1	128.3020	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(S[5a]C[5a])	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CNO){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|N<2>,3|C<3>}	C(C[5a]C[5a]N[5a])(NCC)(O)	129.1650	0.352	2	129.1650	0.124	2	129.1650	0.124	2	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O-1:	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])	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[5a]O){1|C<4>,2|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>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	129.7120	0.000	1	129.7120	0.000	1	129.7120	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,2|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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	131.7130	0.668	2	130.6852	1.757	11	130.6852	1.757	11	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	130.4568	1.348	9	130.6852	1.757	11	130.6852	1.757	11	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CNO){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	126.2190	0.000	1	126.2190	0.000	1	126.2190	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	108.7600	0.000	1	108.7600	0.000	1	108.7600	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|C<3>}	C(C[5a]C[5a]N[5a])(NHH)(O)	127.7375	0.049	2	127.7375	0.002	2	127.7375	0.002	2	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	125.4568	0.535	6	125.4568	0.286	6	125.4568	0.286	6	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]O){3|C<3>}	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	137.6120	0.000	1	137.6120	0.000	1	137.6120	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]N)(O[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]C[6])(C[5a]O[5a]C)(NC[6])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]N)(O[5a]C[5a])(CC[6a]H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]O[5a]C)(NC[6]){1|H<1>,1|O<1>,2|C<4>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	131.9010	0.000	1	131.9010	0.000	1	131.9010	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:S-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(S)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(S)	127.1495	0.296	2	127.1495	0.088	2	127.1495	0.088	2	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.2600	0.048	2	126.2600	0.002	2	125.2032	1.550	4	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CN)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CN){1|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(H)	124.1465	0.426	2	124.1465	0.182	2	125.2032	1.550	4	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(NH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(NH){1|N<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	125.2140	0.000	1	125.2140	0.000	1	125.2140	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	125.8897	0.158	4	125.8897	0.025	4	125.9830	1.310	7	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]2)(H)	123.8460	0.000	1	123.8460	0.000	1	125.9830	1.310	7	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	127.2380	0.185	2	127.2380	0.034	2	125.9830	1.310	7	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OCu)	C(C[5a]C[5a]S[5a])(NC[6a]Cu)(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OCu){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]Cu)(H)	126.8535	0.013	2	126.8535	0.000	2	126.8535	0.000	2	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	C(C[5a]C[5a]S[5a])(NHN)(O)	130.7720	0.000	1	130.7720	0.000	1	130.7720	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a])	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	125.8710	0.000	1	125.8710	0.000	1	125.8710	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O){1|N<3>,2|C<3>}	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>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	135.4150	0.000	1	135.4150	0.000	1	135.4150	0.000	1	127.7078	17.146	46	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C(C[5a]C[5a]S[5a])(CCH)(SC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(SC)	130.0410	0.598	4	130.0410	0.357	4	130.0410	0.357	4	130.0410	0.357	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C-3:	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])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	131.8705	1.875	2	131.8705	3.514	2	131.8705	3.514	2	131.8950	9.027	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:C-3:	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])	C(C[5a]C[5a]O[5a])(CCO)(COO)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCC){1|C<4>,2|C<3>}	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>}	C(C[5a]C[5a]O[5a])(CCO)(COO)	136.5400	0.000	1	136.5400	0.000	1	136.5400	0.000	1	131.8950	9.027	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCH)(COO)	129.1190	0.000	1	129.1190	0.000	1	129.1190	0.000	1	131.8950	9.027	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:C-3:	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])	C(C[5a]C[5a]S[5a])(CCH)(COO)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC){1|N<3>,2|C<3>}	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>}	C(C[5a]C[5a]S[5a])(CCH)(COO)	130.0750	0.000	1	130.0750	0.000	1	130.0750	0.000	1	131.8950	9.027	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CN)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CN){3|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	128.0765	0.670	2	128.0765	0.448	2	128.0765	0.448	2	126.3454	20.086	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	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])	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){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>}	C(C[5a]C[5a]N[5a])(CH3)(O)	133.0890	0.000	1	133.0890	0.000	1	133.0890	0.000	1	126.3454	20.086	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CCHH)(O)	122.6250	0.160	2	122.6250	0.026	2	122.3710	0.206	3	126.3454	20.086	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	121.8630	0.000	1	121.8630	0.000	1	122.3710	0.206	3	126.3454	20.086	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	122.7650	0.000	1	122.7650	0.000	1	122.7650	0.000	1	126.3454	20.086	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:2:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C(C[5a]C[5a]S[5a])(CH3)(O)	131.6430	0.000	1	131.6430	0.000	1	131.6430	0.000	1	126.3454	20.086	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	130.6790	0.000	1	130.6790	0.000	1	130.6790	0.000	1	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO){1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	129.4290	0.000	1	129.4290	0.000	1	129.4290	0.000	1	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO){1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	131.8630	0.000	1	131.8630	0.000	1	130.5138	1.379	5	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(O)2	130.2813	1.247	3	130.1765	1.081	4	130.5138	1.379	5	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	129.8620	0.000	1	130.1765	1.081	4	130.5138	1.379	5	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Co<6>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]C)(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(O)2	129.6450	0.000	1	129.6450	0.000	1	129.6450	0.000	1	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(O)2	134.9307	1.260	6	134.9307	1.589	6	134.9307	1.589	6	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]O[5a])(H)(O)	131.0105	0.641	2	131.0105	0.411	2	131.2593	0.391	3	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]O[5a])(H)(O)	131.7570	0.000	1	131.7570	0.000	1	131.2593	0.391	3	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]S[5a]C)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]S[5a]C){1|C<2>,1|H<1>,5|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	126.8430	0.000	1	126.8430	0.000	1	126.8430	0.000	1	131.8071	6.958	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO)	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO){1|C<4>,1|O<2>}	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.5920	0.000	1	126.5920	0.000	1	126.5920	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO){2|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.1177	0.294	3	128.1177	0.086	3	128.2045	1.013	6	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){1|C<4>,1|O<2>}	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.0210	0.000	1	129.0210	0.000	1	128.2045	1.013	6	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){1|C<4>,1|O<2>}	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.9265	2.012	2	127.9265	4.047	2	128.2045	1.013	6	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])(COO){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>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.2390	0.000	1	130.2390	0.000	1	130.2390	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.8035	1.295	4	129.8035	1.677	4	129.8035	1.677	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.8850	0.000	1	126.8850	0.000	1	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.4110	0.000	1	127.4110	0.000	1	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.6970	2.840	2	127.6970	8.064	2	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.0498	0.730	5	128.8427	0.683	6	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.8070	0.000	1	128.8427	0.683	6	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	132.5530	0.000	1	132.5530	0.000	1	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|I<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.4017	2.108	3	129.4017	4.444	3	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.3355	1.009	2	127.3355	1.018	2	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(CCO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	134.1700	0.000	1	134.1700	0.000	1	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(COO){1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.7148	1.728	4	128.7148	2.987	4	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.5310	0.000	1	127.5310	0.000	1	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO){2|C<3>}	C(C[5a]C[5a]N[5a])(OC[6])(O)	127.8510	0.000	1	127.8510	0.000	1	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	C(C[5a]C[5a]N[5a])(OC)(O)	127.1130	0.000	1	127.1130	0.000	1	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	127.5700	0.000	1	127.5700	0.000	1	128.6908	3.887	25	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHN)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHN){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	131.0940	0.000	1	131.0940	0.000	1	131.0940	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(COO){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.9150	0.000	1	127.9150	0.000	1	129.5800	5.544	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(COO){3|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>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.2450	0.000	1	131.2450	0.000	1	129.5800	5.544	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO){2|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	132.6505	0.240	2	132.6505	0.057	2	132.6505	0.057	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	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]H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.5270	0.000	1	134.5270	0.000	1	134.5270	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.4130	0.000	1	129.0820	3.543	2	129.0820	3.543	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){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>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.7510	0.000	1	129.0820	3.543	2	129.0820	3.543	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.6140	0.000	1	129.6140	0.000	1	130.0629	0.941	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO){1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	130.6700	0.000	1	130.6700	0.000	1	130.0629	0.941	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.6710	0.000	1	128.6710	0.000	1	130.0629	0.941	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	129.8003	0.838	4	130.1580	0.644	8	130.0629	0.941	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<4>}	C(C[5a]C[5a]N[5a])(OH)(O)	129.7490	0.000	1	130.1580	0.644	8	130.0629	0.941	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	130.7713	0.545	3	130.1580	0.644	8	130.0629	0.941	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	129.3035	0.151	2	129.3035	0.023	2	130.0629	0.941	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	132.0550	0.000	1	132.0550	0.000	1	130.0629	0.941	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	129.1960	0.182	2	129.1960	0.033	2	129.1960	0.033	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COO)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[6a]N[5a])(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COO){3|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>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.1845	0.906	2	127.1845	0.820	2	127.1845	0.820	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.3610	0.000	1	128.3610	0.000	1	128.3610	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.6790	0.000	1	130.6790	0.000	1	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]C)(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	131.9670	0.000	1	131.9670	0.000	1	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a]Os)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Os<6>,1|H<1>}	C[5a](N[5a]C[5a]Os)(C[5a]N[5a]C)(COO){1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	128.8630	0.000	1	128.8630	0.000	1	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Ru<6>,1|H<1>}	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]C)(COO){1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	128.7230	0.000	1	128.7230	0.000	1	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.4220	0.532	2	129.4220	0.283	2	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.9480	0.341	2	129.9480	0.116	2	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.6735	0.279	2	129.6735	0.078	2	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){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>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.6510	0.000	1	128.6365	0.000	2	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|H<1>,2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.6220	0.000	1	128.6365	0.000	2	129.6327	0.974	12	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	123.6540	0.502	2	123.6540	0.252	2	123.6540	0.252	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C){1|H<1>,6|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.7220	0.000	1	130.7220	0.000	1	130.7220	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(OH)(O)	135.1025	0.952	2	135.1025	0.907	2	135.1025	0.907	2	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(NHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(NHH){3|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	128.4860	0.000	1	128.4860	0.000	1	129.2053	4.269	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){3|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	127.7840	0.000	1	127.7840	0.000	1	129.2053	4.269	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|N<2>,2|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	128.2780	0.000	1	130.2755	7.980	2	129.2053	4.269	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	132.2730	0.000	1	130.2755	7.980	2	129.2053	4.269	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO){1|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	135.3430	0.000	1	135.3430	0.000	1	133.5504	4.111	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	133.5555	2.035	11	133.5555	4.141	11	133.5504	4.111	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O){2|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	130.7410	0.000	1	130.7410	0.000	1	133.5504	4.111	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	134.5110	0.000	1	134.5110	0.000	1	133.5504	4.111	14	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]O[5a])(OC)(O)	136.0930	0.000	1	136.0930	0.000	1	134.4147	5.574	3	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]O[5a])(OC)(O)	133.5755	2.631	2	133.5755	6.923	2	134.4147	5.574	3	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<2>,1|S<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	129.9240	0.000	1	129.9240	0.000	1	129.9240	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	127.7800	0.000	1	127.7800	0.000	1	127.7800	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.9430	0.000	1	124.6192	0.146	4	125.0122	0.882	5	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.7270	0.141	2	124.6192	0.146	4	125.0122	0.882	5	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.0800	0.000	1	124.6192	0.146	4	125.0122	0.882	5	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHS){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.5840	0.000	1	126.5840	0.000	1	125.0122	0.882	5	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN)	C(C[5a]C[5a]S[5a])(NO)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN){1|H<1>}	C(C[5a]C[5a]S[5a])(NO)(H)	125.0370	0.000	1	125.0370	0.000	1	125.0370	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.7960	0.000	1	128.2060	23.256	2	127.5812	9.028	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	131.6160	0.000	1	128.2060	23.256	2	127.5812	9.028	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	125.8920	0.000	1	126.9565	2.266	2	127.5812	9.028	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<3>,1|N<2>,1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	128.0210	0.000	1	126.9565	2.266	2	127.5812	9.028	4	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|F<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	127.1230	0.000	1	127.1230	0.000	1	127.1230	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	125.5590	0.000	1	125.5130	0.004	2	125.8527	0.376	10	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|C<4>}	C(C[5a]C[5a]S[5a])(OC)(O)	125.4670	0.000	1	125.5130	0.004	2	125.8527	0.376	10	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	125.8330	0.000	1	125.8330	0.000	1	125.8527	0.376	10	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(C[5a]C[5a]S[5a])(OH)(O)	126.5460	0.000	1	126.5460	0.000	1	125.8527	0.376	10	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.2125	0.750	2	126.2125	0.563	2	125.8527	0.376	10	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	124.9930	0.000	1	125.2650	0.148	2	125.8527	0.376	10	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	125.5370	0.000	1	125.2650	0.148	2	125.8527	0.376	10	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(NHH){2|C<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.0835	0.950	2	126.0835	0.902	2	125.8527	0.376	10	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(N[6]C[6]2)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO){1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(N[6]C[6]2){3|C<4>,4|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	128.7670	0.000	1	128.7670	0.000	1	128.7670	0.000	1	129.3566	8.478	126	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH){2|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	130.8130	0.000	1	130.8130	0.000	1	130.8130	0.000	1	130.8130	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O){3|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	127.6270	0.000	1	127.6270	0.000	1	129.8575	9.950	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	132.0880	0.000	1	132.0880	0.000	1	129.8575	9.950	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O){1|H<1>,3|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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	129.1920	0.000	1	129.1920	0.000	1	127.7485	4.167	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O){1|H<1>,1|P<4>,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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	126.3050	0.000	1	126.3050	0.000	1	127.7485	4.167	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHS){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	126.4570	0.000	1	126.4570	0.000	1	126.4570	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	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:C[5a]-3:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CC[5a]O){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(N[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	126.4040	0.000	1	126.4040	0.000	1	126.4040	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH){1|C<4>,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>}	C(C[5a]C[5a]N[5a])(CCH)(H)	128.5035	2.026	2	128.5035	4.104	2	128.5035	4.104	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O){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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	127.4680	0.000	1	127.4680	0.000	1	127.7268	12.287	4	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	132.4060	0.000	1	132.4060	0.000	1	127.7268	12.287	4	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	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]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.5165	2.265	2	125.5165	5.130	2	127.7268	12.287	4	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	129.3900	0.584	2	129.3900	0.341	2	129.3900	0.341	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH){1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.8670	0.000	1	125.8670	0.000	1	125.2870	0.673	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN){1|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	124.7070	0.000	1	124.7070	0.000	1	125.2870	0.673	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	C(C[5a]C[5a]N[5a])(NOU)(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	C(C[5a]C[5a]N[5a])(NOU)(N)	132.8020	0.000	1	132.8020	0.000	1	132.8020	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	127.4365	0.018	2	127.4365	0.000	2	127.4365	0.000	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	C(C[5a]C[5a]N[5a])(CHN)(H)	130.3905	0.575	2	130.3905	0.330	2	130.3905	0.330	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(O)	125.7336	0.789	5	125.7336	0.623	5	125.8333	0.558	6	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	C(C[5a]C[5a]N[5a])(NHH)(O)	126.3320	0.000	1	126.3320	0.000	1	125.8333	0.558	6	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]O){2|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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	129.0560	0.000	1	129.0560	0.000	1	129.0560	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(CC[6a]O){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	126.2062	1.095	5	126.2062	1.199	5	126.2062	1.199	5	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCH){3|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>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	125.0320	0.000	1	125.0320	0.000	1	125.0320	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){3|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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.4290	0.000	1	128.4290	0.000	1	128.4290	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(CC[6a]O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(CC[6a]O){1|C<4>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(C[6a]C[6a]2){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]N[6a])(O)	136.7340	0.000	1	136.7340	0.000	1	136.7340	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	C(C[5a]C[5a]O[5a])(CCC)(H)	137.1950	0.000	1	137.1950	0.000	1	135.1175	8.632	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	C(C[5a]C[5a]O[5a])(CC[6a]N[5])(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]N[5])(H)	133.0400	0.000	1	133.0400	0.000	1	135.1175	8.632	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]H){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	134.2590	0.000	1	134.2590	0.000	1	134.2590	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	127.3110	0.000	1	127.3110	0.000	1	127.3110	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CC[6a]O){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	130.9730	0.000	1	130.9730	0.000	1	130.5703	0.455	3	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CC[6a]O){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]2){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	130.3690	0.816	2	130.3690	0.666	2	130.5703	0.455	3	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	132.9200	0.000	1	132.9200	0.000	1	129.6117	9.141	3	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	127.9575	1.365	2	127.9575	1.864	2	129.6117	9.141	3	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C(C[5a]C[5a]O[5a])(CHN)(H)	133.7485	0.880	2	133.7485	0.775	2	133.7485	0.775	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC){1|H<1>}	C(C[5a]C[5a]O[5a])(NCH)(O)	137.9430	0.000	1	137.9430	0.000	1	136.5300	3.993	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(NCH)(O)	135.1170	0.000	1	135.1170	0.000	1	136.5300	3.993	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	133.5520	0.000	1	133.5520	0.000	1	132.1805	3.762	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCH){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a]O[5a])(CCC)(H)	130.8090	0.000	1	130.8090	0.000	1	132.1805	3.762	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	134.7430	0.600	2	134.7430	0.360	2	134.6670	0.197	3	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C(C[5a]C[5a]O[5a])(NCC)(O)	134.5150	0.000	1	134.5150	0.000	1	134.6670	0.197	3	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CN[6]O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CN[6]O){3|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>}	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	135.1290	0.000	1	135.1290	0.000	1	135.1290	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH)	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(CCH){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH){1|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]H)(H)	135.1695	0.247	2	135.1695	0.061	2	135.1695	0.061	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH){1|C<4>,2|F<1>}	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	C(C[5a]C[5a]O[5a])(CCH)(H)	128.9503	0.352	6	128.9503	0.124	6	128.9503	0.124	6	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH)	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH)	C(C[5a]C[5a]O[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH){1|C<3>,2|F<1>}	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH){2|C<3>,2|F<1>}	C(C[5a]C[5a]O[5a])(CCH)(H)	128.5050	0.000	1	128.5050	0.000	1	128.5050	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[5a]O)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[5a]O){1|N<3>,3|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	C(C[5a]C[5a]S[5a])2(O)	133.5180	0.000	1	133.5180	0.000	1	133.5180	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[6a]O)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[6a]O){1|N<3>,3|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	133.0260	1.137	2	133.0260	1.293	2	133.0260	1.293	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	132.5656	1.901	5	132.5656	3.616	5	132.5656	3.616	5	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]S[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CC[6a]O){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]S[5a]C){1|H<1>,1|N<3>,5|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	130.6400	0.000	1	130.6400	0.000	1	130.6400	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]C[5a]S[5a])(NCH)(O)	123.9850	0.000	1	123.9850	0.000	1	125.6792	13.501	6	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|C<3>,1|N<2>,1|N<3>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	124.9480	0.000	1	124.1913	0.491	3	125.6792	13.501	6	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	123.8130	0.351	2	124.1913	0.491	3	125.6792	13.501	6	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>}	C(C[5a]C[5a]S[5a])(NHH)(O)	124.3960	0.000	1	124.3960	0.000	1	125.6792	13.501	6	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NSS)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NSS){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]C[5a]S[5a])(NCH)(O)	133.1200	0.000	1	133.1200	0.000	1	125.6792	13.501	6	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(CC[5a]O)	C[5a](C[5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(CC[5a]O){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C){2|S<2>,5|C<3>}	C(C[5a]C[5a]S[5a])2(O)	129.8918	0.923	8	129.8918	0.851	8	129.8918	0.851	8	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:B-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(BC[6a]2)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(BC[6a]2){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	129.5850	0.000	1	129.5850	0.000	1	129.5850	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	128.2695	0.059	2	128.2695	0.003	2	128.2695	0.003	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	C(C[5a]C[5a]S[5a])(CC[6a]H)(H)	129.6620	0.000	1	129.6620	0.000	1	129.6620	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]S[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|N<2>,1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]S[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	132.2570	0.000	1	132.2570	0.000	1	132.2570	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	134.4520	0.000	1	134.4520	0.000	1	134.4520	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[5a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])2(O)	133.7055	0.467	2	133.7055	0.218	2	133.7055	0.218	2	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2){1|N<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	123.5440	0.000	1	123.5440	0.000	1	123.5440	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	133.4350	0.000	1	133.4350	0.000	1	133.4350	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	133.6680	0.238	2	133.6680	0.056	2	131.1507	8.232	9	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	130.4098	3.146	6	130.4098	9.896	6	131.1507	8.232	9	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(NCH)(O)	130.5610	0.000	1	130.5610	0.000	1	131.1507	8.232	9	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|S<2>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	124.6220	0.000	1	124.6220	0.000	1	124.6220	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	126.0010	0.000	1	126.0010	0.000	1	126.0010	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	123.7690	0.000	1	123.7690	0.000	1	123.7690	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]S[5a]C)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|C<4>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]S[5a]C){2|C<4>,3|C<3>}	C(C[5a]C[5a]S[5a])(NCH)(O)	131.7600	0.000	1	131.7600	0.000	1	131.7600	0.000	1	129.7988	12.473	111	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N-3:N-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(NO)	132.9870	0.000	1	132.9870	0.000	1	132.9870	0.000	1	133.9090	1.700	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCO)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(CC[6a]H)(OH)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C(C[5a]C[5a]O[5a])(CC[6a]H)(OH)	134.8310	0.000	1	134.8310	0.000	1	134.8310	0.000	1	133.9090	1.700	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C){1|H<1>,1|P<4>,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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	129.5030	0.000	1	129.5030	0.000	1	129.5030	0.000	1	131.7400	5.189	7	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N-3:N-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(NOU)	131.7280	0.000	1	131.7280	0.000	1	131.7280	0.000	1	131.7400	5.189	7	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCS){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCH)	129.6160	0.529	2	129.6160	0.280	2	129.6160	0.280	2	131.7400	5.189	7	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CC[6a]C){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	134.5800	0.165	2	134.5800	0.027	2	134.5800	0.027	2	131.7400	5.189	7	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CC[6a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CC[6a]2){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2	132.5570	0.000	1	132.5570	0.000	1	132.5570	0.000	1	131.7400	5.189	7	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	C[5a](C[5a]N[5a]C)2(CCO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	134.9520	0.000	1	134.9520	0.000	1	134.9520	0.000	1	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-4:O-1:	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]B)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){1|B<4>,2|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>}	C(C[5a]C[5a]N[5a])(CH3)(O)	131.3660	0.000	1	131.3660	0.000	1	131.2860	0.013	2	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-4:O-1:	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]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){3|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>}	C(C[5a]C[5a]N[5a])(CH3)(O)	131.2060	0.000	1	131.2060	0.000	1	131.2860	0.013	2	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO){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>}	C(C[5a]C[5a]N[5a])(CCCH)(O)	125.1100	0.000	1	125.1100	0.000	1	125.1100	0.000	1	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NCH){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(O)	129.3305	0.960	2	129.3305	0.921	2	129.7467	0.718	6	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(O)	128.6860	0.000	1	129.9547	0.717	4	129.7467	0.718	6	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NHH){3|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(O)	130.3777	0.048	3	129.9547	0.717	4	129.7467	0.718	6	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O){1|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(O)	132.7060	0.000	1	132.7060	0.000	1	132.7060	0.000	1	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]O[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(CCO){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]O[5a]C){2|C<3>,3|H<1>}	C(C[5a]C[5a]O[5a])(CH3)(O)	135.3220	0.546	2	135.3220	0.298	2	135.3220	0.298	2	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]O[5a])(CH3)(O)	135.2970	0.000	1	135.2970	0.000	1	135.2970	0.000	1	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CH3)(O)	131.3930	0.000	1	131.3930	0.000	1	131.3930	0.000	1	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]C[6])	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]C[6]){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	128.8350	0.246	2	128.8350	0.061	2	128.8350	0.061	2	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|S<2>}	C(C[5a]C[5a]S[5a])(CH3)(O)	126.6720	0.000	1	126.6720	0.000	1	126.6720	0.000	1	130.8609	8.853	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCN)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCN){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C(C[5a]C[5a]O[5a])(CH3)(NN)	134.4440	0.000	1	134.4440	0.000	1	134.4440	0.000	1	135.0417	0.720	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CCN)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CCN){1|C<2>,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>}	C(C[5a]C[5a]O[5a])(CH3)(NN)	136.0130	0.000	1	136.0130	0.000	1	136.0130	0.000	1	135.0417	0.720	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:Si-4:C-2:	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CSiC)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS)	C(C[5a]C[5a]O[5a])(SiC3)(CC)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CSiC){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(NHS){2|C<3>}	C(C[5a]C[5a]O[5a])(SiC3)(CC)	134.6680	0.000	1	134.6680	0.000	1	134.6680	0.000	1	135.0417	0.720	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHO){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	129.2070	0.000	1	129.2070	0.000	1	129.2070	0.000	1	129.5771	0.563	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(O)2	129.3810	0.000	1	129.3810	0.000	1	129.3810	0.000	1	129.5771	0.563	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	129.0260	0.000	1	129.0260	0.000	1	129.6715	0.743	6	129.5771	0.563	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	129.0880	0.725	2	129.0880	0.526	2	129.6715	0.743	6	129.5771	0.563	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[5a]HO)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[5a]HO){1|H<1>}	C(C[5a]C[5a]S[5a])(H)(O)	130.5735	0.681	2	130.5735	0.464	2	129.6715	0.743	6	129.5771	0.563	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:1:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(CC[6a]HH)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]S[5a])(H)(O)	129.6800	0.000	1	129.6800	0.000	1	129.6715	0.743	6	129.5771	0.563	8	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]N[5a])(NC)(O)	128.7350	0.000	1	128.7350	0.000	1	128.7350	0.000	1	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.4580	0.000	1	131.4580	0.000	1	129.8975	4.870	2	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.3370	0.000	1	128.3370	0.000	1	129.8975	4.870	2	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6])(N[5a]O[5a])(COO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6]O[6]2C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6])(N[5a]O[5a])(COO){2|C<4>,2|O<2>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(C[6]O[6]2C){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.2583	1.029	3	127.2583	1.059	3	127.2583	1.059	3	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SC[6a]OO){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.5690	0.000	1	129.5690	0.000	1	129.5690	0.000	1	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NN)(O)	127.3140	0.000	1	127.3140	0.000	1	127.3140	0.000	1	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH){1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.8890	0.902	3	129.8890	0.814	3	129.8250	1.532	23	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|B<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	127.8830	0.000	1	127.8830	0.000	1	129.8250	1.532	23	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	128.7267	2.368	3	128.7267	5.605	3	129.8250	1.532	23	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OH)(O)	128.9487	0.866	3	128.9487	0.751	3	129.8250	1.532	23	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	130.4153	0.654	13	130.4153	0.428	13	129.8250	1.532	23	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	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>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.7010	1.680	2	126.7010	2.823	2	126.7010	2.823	2	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.0310	0.000	1	126.0310	0.000	1	129.5570	6.524	9	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CH3){1|C<3>,1|N<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.7915	0.005	2	131.7915	0.000	2	129.5570	6.524	9	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.5870	0.663	3	127.5870	0.440	3	129.5570	6.524	9	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	130.4165	2.286	2	130.4165	5.226	2	129.5570	6.524	9	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|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>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.8050	0.000	1	132.8050	0.000	1	129.5570	6.524	9	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CF3)	C(C[5a]C[5a]O[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CF3){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(NN)(H)	132.3560	0.000	1	132.3560	0.000	1	132.3560	0.000	1	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CC[6a]HH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CC[6a]HH){1|C<3>,1|C<4>,1|S<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	128.1905	0.005	2	128.1905	0.000	2	129.6770	5.659	8	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3){1|C<3>,1|C<4>,1|S<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	130.1725	2.597	6	130.1725	6.745	6	129.6770	5.659	8	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CH3){1|N<2>,1|N<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	127.9450	0.000	1	127.9450	0.000	1	127.9450	0.000	1	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(NC)(H)	127.6690	0.361	2	127.6690	0.130	2	127.6690	0.130	2	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	128.9190	0.409	2	128.9190	0.167	2	128.8650	0.504	10	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|I<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|I<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	128.6570	0.000	1	128.8515	0.623	8	128.8650	0.504	10	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	128.0143	0.336	3	128.8515	0.623	8	128.8650	0.504	10	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>}	C(C[5a]C[5a]S[5a])(OC)(O)	129.5837	0.253	3	128.8515	0.623	8	128.8650	0.504	10	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|S<2>}	C(C[5a]C[5a]S[5a])(OC)(O)	129.3610	0.000	1	128.8515	0.623	8	128.8650	0.504	10	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NH3)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NH3){1|H<1>}	C(C[5a]C[5a]S[5a])(OC)(O)	126.5590	0.000	1	126.5590	0.000	1	126.5590	0.000	1	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:Se-4:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]OO)	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]OO){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a])(O)	126.5960	0.000	1	126.5960	0.000	1	126.5960	0.000	1	129.2036	3.257	66	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(CN)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|C<3>}	C(C[5a]C[5a]S[5a])(CN)2	129.0980	0.738	4	129.0980	0.545	4	129.0980	0.545	4	129.0980	0.545	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:2:4:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN)	C[5a](C[5a]N[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN){1|Pt<4>,1|C<3>}	C[5a](C[5a]N[5a]C)2(CH3){1|Pt<4>}	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	130.6585	0.392	2	130.6585	0.154	2	130.6585	0.154	2	130.6585	0.154	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NN[6]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]N[5a])(NN[6]H)(O)	125.8195	1.077	2	125.8195	1.160	2	126.6260	2.531	3	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	128.2390	0.000	1	128.2390	0.000	1	126.6260	2.531	3	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3)	C(C[5a]C[5a]N[5a])(CN[4]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3){1|H<1>}	C(C[5a]C[5a]N[5a])(CN[4]C)(H)	134.1270	0.000	1	134.1270	0.000	1	134.1270	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(O)	129.4828	0.201	4	129.4828	0.040	4	129.4828	0.040	4	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[5a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[5a]H){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	126.0500	0.000	1	126.0500	0.000	1	126.0500	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(O)	127.7965	0.789	8	127.7965	0.623	8	128.0276	1.686	16	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	128.5460	0.000	1	128.5460	0.000	1	128.0276	1.686	16	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CF3)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CF3)	C(C[5a]C[5a]N[5a])(NHH)(O)	132.3190	0.000	1	132.3190	0.000	1	128.0276	1.686	16	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(O)	127.4836	0.265	5	127.4836	0.070	5	128.0276	1.686	16	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|O<2>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]O)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	127.7860	0.000	1	127.7860	0.000	1	128.0276	1.686	16	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	129.8290	0.000	1	129.8290	0.000	1	129.8290	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(O)	129.6202	0.895	5	129.6202	0.802	5	129.6202	0.802	5	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[5a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[5a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	126.8800	0.000	1	126.8800	0.000	1	126.8800	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|O<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|O<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	124.9990	0.000	1	124.9990	0.000	1	124.9797	0.000	3	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	124.9700	0.000	2	124.9700	0.000	2	124.9797	0.000	3	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	128.3230	0.000	1	128.3230	0.000	1	128.7547	0.493	10	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	128.8027	0.727	9	128.8027	0.528	9	128.7547	0.493	10	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C[3]-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C[3])(N[5a]N[5a])(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[3]C[3]2H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C[3])(N[5a]N[5a])(CNO){1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[3]C[3]2H){2|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	130.9340	0.000	1	130.9340	0.000	1	130.9340	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]HH)	C(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]HH){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CCC)(H)	140.2420	0.000	1	140.2420	0.000	1	140.2420	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CH3)	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CH3){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	128.1610	0.000	1	128.1610	0.000	1	128.1610	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CH3)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CH3){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(NHN)(O)	131.3122	0.582	5	131.3122	0.339	5	131.3122	0.339	5	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CF3)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[6a]O){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CF3)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	132.7210	0.000	1	132.7210	0.000	1	132.7210	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	N[5]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3){1|H<1>}	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	130.4420	0.000	1	130.4420	0.000	1	130.4420	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]P)(O[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(PC[6a]2O)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]P)(O[5a]N[5a])(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(PC[6a]2O)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	139.5260	0.000	1	139.5260	0.000	1	139.5260	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[5a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	124.1430	0.000	1	124.1430	0.000	1	124.1430	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<2>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	125.0220	0.052	2	126.7469	1.743	7	126.5926	2.262	17	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	127.6885	0.534	4	126.7469	1.743	7	126.5926	2.262	17	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]H)(H)	126.4300	0.000	1	126.7469	1.743	7	126.5926	2.262	17	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]HH)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]HH){1|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	125.9660	0.000	1	125.9660	0.000	1	126.5926	2.262	17	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(CCC)(H)	123.7955	0.185	2	123.7955	0.034	2	126.5926	2.262	17	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(H)	127.3271	0.977	7	127.3271	0.954	7	126.5926	2.262	17	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<2>}	C(C[5a]C[5a]S[5a])(CCH)(O)	128.9220	0.000	1	128.9220	0.000	1	127.2960	2.254	4	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(CCH)(O)	127.4580	0.512	2	127.4580	0.262	2	127.2960	2.254	4	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	125.3460	0.000	1	125.3460	0.000	1	127.2960	2.254	4	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	127.6710	0.000	1	127.6710	0.000	1	127.6710	0.000	1	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	124.6010	0.421	2	124.6010	0.178	2	124.6010	0.178	2	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<3>}	C(C[5a]C[5a]S[5a])(NCC)(O)	129.3250	2.496	2	129.3250	6.230	2	129.5117	7.950	6	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<3>}	C(C[5a]C[5a]S[5a])(NHN)(O)	129.0535	3.437	2	129.0535	11.815	2	129.5117	7.950	6	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]HH)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]HH){1|H<1>}	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	133.3490	0.000	1	133.3490	0.000	1	129.5117	7.950	6	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(NHN)(O)	126.9640	0.000	1	126.9640	0.000	1	129.5117	7.950	6	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]O[5]2H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC[6]H){1|Br<1>,2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]O[5]2H){1|Br<1>,2|C<4>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(H)	126.2495	1.384	2	126.2495	1.915	2	126.2495	1.915	2	128.3613	7.810	89	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:N-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(NS)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(NS)	128.1120	0.000	1	128.1120	0.000	1	128.1120	0.000	1	127.8450	1.502	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(OMn)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(OMn)	126.8715	1.617	2	126.8715	2.615	2	126.8715	2.615	2	127.8450	1.502	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	128.6010	0.000	1	128.6010	0.000	1	128.6850	0.014	2	127.8450	1.502	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(CCC)(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|C<3>}	C(C[5a]C[5a]S[5a])(CCC)(CN)	128.7690	0.000	1	128.7690	0.000	1	128.6850	0.014	2	127.8450	1.502	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCC){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|O<2>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(CNO)	135.5110	0.000	1	135.5110	0.000	1	135.5110	0.000	1	135.4250	0.460	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|O<2>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	136.1780	0.000	1	136.1780	0.000	1	136.1780	0.000	1	135.4250	0.460	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[5a]C)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|O<2>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[5a]C)	134.5300	0.000	1	134.5300	0.000	1	134.5300	0.000	1	135.4250	0.460	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-3:N-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]N)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(NC[6a]H)	135.4810	0.000	1	135.4810	0.000	1	135.4810	0.000	1	135.4250	0.460	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(O)	128.7360	0.000	1	128.7360	0.000	1	128.7360	0.000	1	130.4935	5.775	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(CBrHH)(O)	128.3985	0.333	2	128.3985	0.111	2	128.8897	0.191	7	130.4935	5.775	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	129.0862	0.300	5	129.0862	0.090	5	128.8897	0.191	7	130.4935	5.775	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[4]-4:O-1:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[4]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CH3)	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CH3){1|H<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	132.7890	0.000	1	132.7890	0.000	1	132.7890	0.000	1	130.4935	5.775	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CF3)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CF3){1|O<2>}	C(C[5a]C[5a]O[5a])(CH3)(O)	134.6325	0.337	2	134.6325	0.114	2	134.6325	0.114	2	130.4935	5.775	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<2>}	C(C[5a]C[5a]S[5a])(CH3)(O)	133.2000	0.000	1	131.6985	4.509	2	131.6985	4.509	2	130.4935	5.775	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>}	C(C[5a]C[5a]S[5a])(CH3)(O)	130.1970	0.000	1	131.6985	4.509	2	131.6985	4.509	2	130.4935	5.775	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN)	C[5a](C[5a]N[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(CH3)(NO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCN){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)2(CH3){1|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(NO)	130.3560	0.000	1	130.3560	0.000	1	130.3560	0.000	1	130.8667	0.196	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:N-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(NO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(NO)	131.1490	0.000	1	131.1490	0.000	1	131.1490	0.000	1	130.8667	0.196	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:N-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(NN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(NN)	131.0950	0.000	1	131.0950	0.000	1	131.0950	0.000	1	130.8667	0.196	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	3:4:3:	3:3:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]2Fe)(C[5a]S[5a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CC[6a]O){1|Fe<10>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]2Fe)(C[5a]S[5a]C){2|C<3>,2|C<4>,3|H<1>}	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	134.9610	0.000	1	134.9610	0.000	1	134.9610	0.000	1	134.9610	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	4:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]C[5])(N[5a]C[5a])(COO)	C[5a](C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C[5])(N[5a]C[5a])(COO){1|C<4>,3|C<3>}	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>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.3460	0.000	1	128.3460	0.000	1	128.3460	0.000	1	128.3460	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	4:3:2:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O-1:	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])	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[5a]O){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]C)(N[5a]N[5a]){2|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	130.1340	0.000	1	130.1340	0.000	1	130.1340	0.000	1	130.1340	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	4:3:3:	3:3:1:	C[5a]-3:O[5a]-2:C-3:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCH)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(C[5a]O[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(C[5a]O[5a]C){1|C<3>}	C(C[5a]C[5a]O[5a])(CC[5a]C[6a])(H)	132.2725	0.762	2	132.2725	0.580	2	132.2725	0.580	2	132.2725	0.580	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:2:3:	4:3:3:	3:4:2:	C[5a]-3:O[5a]-2:C-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCN)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCN){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]C){1|H<1>,2|C<3>,2|C<4>}	C(C[5a]C[5a]O[5a])(CH3)(NO)	134.6540	0.000	1	134.6540	0.000	1	134.6540	0.000	1	134.6540	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	128.7738	1.563	12	128.7738	2.444	12	130.4129	11.537	52	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])2(C[6a]C[6a]2)	130.9761	3.669	39	130.9761	13.464	39	130.4129	11.537	52	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	128.1170	0.000	1	128.1170	0.000	1	130.4129	11.537	52	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	126.9870	2.282	15	126.9870	5.209	15	126.6014	2.618	36	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	126.2671	0.840	20	126.2671	0.706	20	126.6014	2.618	36	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	127.5030	0.000	1	127.5030	0.000	1	126.6014	2.618	36	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C[5a]-3:C-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	128.0110	0.000	1	128.0110	0.000	1	128.0110	0.000	1	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C[5a]-3:C-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(CC[5a]C[5])(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(CC[5a]C[5])(O[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[5]C[5]N[5])	129.9080	1.222	2	129.9080	1.493	2	129.9080	1.493	2	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C[5a]-3:C-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(O[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(C[5]C[5]2)	133.0910	0.465	4	133.0910	0.217	4	133.0910	0.217	4	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C[5a]-3:C-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(CC[6a]C[6])(O[5a]C[5a])	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(CC[6a]C[6])(O[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(C[6]C[6]2)	131.0700	0.000	1	131.0700	0.000	1	131.0700	0.000	1	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:2:	3:3:1:	3:3:3:	C[5a]-3:C-3:S[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	127.2195	2.537	44	127.2195	6.434	44	127.2195	6.434	44	128.4860	10.404	140	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	123.8660	0.027	2	123.8660	0.001	2	123.8660	0.001	2	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]H)2(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]H)2(CHO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(H)(O)	126.7130	0.000	1	126.7130	0.000	1	126.7130	0.000	1	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	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)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|S<4>}	C(C[5a]C[5a]2)(O)2	126.0580	0.000	1	126.0580	0.000	1	126.0580	0.000	1	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(O)2	127.4380	0.375	2	127.4380	0.140	2	127.4380	0.140	2	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(COO){1|Cl<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]2)(O)2	126.4825	0.428	2	126.4825	0.183	2	126.4825	0.183	2	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(O)2	119.2440	1.486	2	119.2440	2.209	2	120.8970	9.302	3	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(O)2	124.2030	0.000	1	124.2030	0.000	1	120.8970	9.302	3	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){2|C<4>}	C(C[5a]C[5a]N[5a])(H)(O)	129.2723	0.562	3	129.2723	0.316	3	130.4318	2.679	5	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	132.1710	0.000	2	132.1710	0.000	2	130.4318	2.679	5	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(H)(O)	129.4280	0.000	1	129.4280	0.000	1	129.4280	0.000	1	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	129.6420	0.000	1	129.6420	0.000	1	129.6420	0.000	1	126.7924	13.759	18	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.0997	0.527	3	124.0997	0.277	3	125.7908	5.643	5	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.8610	0.000	1	128.8610	0.000	1	125.7908	5.643	5	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	127.7940	0.000	1	127.7940	0.000	1	125.7908	5.643	5	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NS)(H)	123.6750	0.000	1	123.6750	0.000	1	123.6750	0.000	1	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]C[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[6a])(H)	121.5025	0.006	2	121.5025	0.000	2	121.3710	0.135	4	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	121.2395	0.579	2	121.2395	0.335	2	121.3710	0.135	4	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]Ni)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(Cl){1|Ni<4>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	126.8790	0.000	1	126.8790	0.000	1	126.8790	0.000	1	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.4640	0.376	2	125.6428	7.974	6	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.7323	3.151	4	125.6428	7.974	6	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.0280	0.000	1	127.0280	0.000	1	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	C(C[5a]C[5a]2)(OH)(O)	126.1363	0.619	3	126.1363	0.383	3	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	130.1287	0.638	3	129.9005	0.480	4	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|N<3>,1|S<4>}	C(C[5a]C[5a]2)(OC)(O)	129.2160	0.000	1	129.9005	0.480	4	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OH)(O)	131.0740	0.000	1	131.0740	0.000	1	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|S<4>}	C(C[5a]C[5a]2)(OC)(O)	126.6420	0.594	2	126.6420	0.353	2	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OH)(O)	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>}	C(C[5a]C[5a]2)(OH)(O)	125.6050	0.000	1	125.6050	0.000	1	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)2(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.9290	0.000	1	128.9290	0.000	1	127.2520	6.149	19	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	124.0280	0.000	1	124.0280	0.000	1	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OH)(O)	121.6880	0.000	1	121.6880	0.000	1	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.4320	0.000	1	125.4320	0.000	1	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.2527	0.438	3	128.2527	0.192	3	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(OC[6])(O)	126.3247	2.073	3	126.3247	4.296	3	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(OH)(O)	126.5665	0.070	2	126.5665	0.005	2	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.7837	0.313	4	128.7837	0.098	4	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]2)(OC[6])(O)	125.4270	0.000	1	125.4270	0.000	1	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.6930	0.000	1	127.6930	0.000	1	126.8393	4.405	17	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(NN)(H)	122.5320	0.916	4	122.5320	0.839	4	122.5320	0.839	4	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	133.6525	0.095	2	133.6525	0.009	2	133.6525	0.009	2	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	131.5180	0.000	1	131.4547	0.078	3	131.4547	0.078	3	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	131.4230	0.387	2	131.4547	0.078	3	131.4547	0.078	3	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OC)(O)	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>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.5313	0.362	3	131.5313	0.131	3	131.5313	0.131	3	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|O<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.7000	0.000	1	126.7000	0.000	1	126.7000	0.000	1	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:O-2:O-1:	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)	C(C[5a]N[5,5a]C[5a])(OC)(O)	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>}	C[5a](C[5a]N[5,5a]C)(N[5a]C[5,5a])(Br){1|C<4>,1|O<2>}	C(C[5a]N[5,5a]C[5a])(OC)(O)	132.3090	0.000	1	132.3090	0.000	1	132.3090	0.000	1	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]C[5a]N[5a])(NN)(H)	130.6920	0.000	1	130.6920	0.000	1	130.6920	0.000	1	127.0184	11.233	62	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO)	C[5a](C[5a]C[5a,5a]C)(O[5a]C[5a,5a])(O)	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO){1|N<2>,1|S<2>}	C[5a](C[5a]C[5a,5a]C)(O[5a]C[5a,5a])(O){1|N<2>,1|S<2>}	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	137.2250	0.000	1	137.2250	0.000	1	137.2250	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]O[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]O[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H){1|C<3>,1|O<2>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	125.1370	0.000	1	125.1370	0.000	1	125.1370	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.9630	0.332	2	125.9630	0.110	2	125.9630	0.110	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(N)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(N){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	119.4188	2.143	4	119.4188	4.592	4	119.4188	4.592	4	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5a]C[6a])(H)	126.3220	0.000	1	126.3220	0.000	1	126.3220	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6,6]H)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6,6]H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	126.3710	0.000	1	126.3710	0.000	1	126.3710	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)2(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]H)2(CCH){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	129.8470	0.000	1	129.8470	0.000	1	129.8470	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:O-1:	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)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	C(C[5a]C[5a]2)(COO)(O)	126.8600	0.000	1	126.8600	0.000	1	126.6785	0.066	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:O-1:	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)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	C(C[5a]C[5a]2)(COO)(O)	126.4970	0.000	1	126.4970	0.000	1	126.6785	0.066	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	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>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.1920	0.000	1	126.1920	0.000	1	125.5497	0.322	3	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]H)2(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)2(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.2285	0.158	2	125.2285	0.025	2	125.5497	0.322	3	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	127.6835	0.309	2	127.6835	0.095	2	129.7432	11.417	15	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	C(C[5a]C[5a]2)(NHN)(O)	132.3280	0.000	1	132.3280	0.000	1	129.7432	11.417	15	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]2)(NHH)(O)	131.2760	0.160	2	131.2760	0.026	2	129.7432	11.417	15	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|S<4>}	C(C[5a]C[5a]2)(NHN)(O)	119.2620	0.000	1	119.2620	0.000	1	129.7432	11.417	15	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NCH)(O)	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>}	C(C[5a]C[5a]2)(NCH)(O)	130.7840	0.000	1	130.7840	0.000	1	129.7432	11.417	15	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NC[5a]H)(O)	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>}	C(C[5a]C[5a]2)(NC[5a]H)(O)	130.3100	0.000	1	130.3100	0.000	1	129.7432	11.417	15	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NC[6a]H)(O)	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>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	129.8550	1.565	4	129.8550	2.448	4	129.7432	11.417	15	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NHN)(O)	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>}	C(C[5a]C[5a]2)(NHN)(O)	132.0417	1.635	3	132.0417	2.674	3	129.7432	11.417	15	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[6]-3:O-1:	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)	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	125.8630	0.000	1	125.8630	0.000	1	125.8630	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:O-1:	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)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	132.1110	0.000	1	132.4280	0.201	2	132.4280	0.201	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:O-1:	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)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	132.7450	0.000	1	132.4280	0.201	2	132.4280	0.201	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	125.7945	0.749	2	125.7945	0.561	2	124.2887	12.312	4	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[5]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[5]N)(H)	119.0880	0.000	1	119.0880	0.000	1	124.2887	12.312	4	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[6]H)(H)	126.4780	0.000	1	126.4780	0.000	1	124.2887	12.312	4	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)2(O)	129.5190	0.000	1	129.5190	0.000	1	129.5190	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CC[6a]O){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.0350	0.000	1	125.0350	0.000	1	124.4200	0.756	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.8050	0.000	1	123.8050	0.000	1	124.4200	0.756	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	123.7430	0.000	1	123.7430	0.000	1	127.4240	15.291	4	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	129.4460	0.000	1	129.4460	0.000	1	127.4240	15.291	4	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(NHN)(O)	131.9180	0.000	1	131.9180	0.000	1	127.4240	15.291	4	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]2)(NHH)(O)	124.5890	0.000	1	124.5890	0.000	1	127.4240	15.291	4	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH){1|Br<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|Br<1>,1|H<1>}	C(C[5a]C[5a]2)(CC[6a]H)(H)	124.3110	0.475	2	124.3110	0.226	2	124.3110	0.226	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]2)(CCH)(O)	129.8940	2.246	6	129.8940	5.044	6	129.8940	5.044	6	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]2)(H)	119.2910	0.000	1	119.2910	0.000	1	119.2910	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CSiB)(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CSiB)(H)	125.1215	0.153	2	125.1215	0.024	2	123.0697	2.207	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	123.1409	0.340	7	123.1409	0.116	7	123.0697	2.207	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[5a]H)(H)	122.8890	0.000	1	122.8890	0.000	1	123.0697	2.207	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[6a]C)(H)	119.2320	0.000	1	119.2320	0.000	1	123.0697	2.207	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[6a]H)(H)	122.4860	0.000	1	122.4860	0.000	1	123.0697	2.207	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CCH)(O)	126.4360	0.470	4	126.4360	0.221	4	126.0979	0.438	7	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CCN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CCN)(O)	126.3760	0.000	1	126.3760	0.000	1	126.0979	0.438	7	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[6a]C)(O)	125.5050	0.000	1	125.5050	0.000	1	126.0979	0.438	7	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CN[5a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CN[5a]C)(O)	125.0600	0.000	1	125.0600	0.000	1	126.0979	0.438	7	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)2(O)	126.4740	0.000	1	126.4740	0.000	1	126.4740	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.1990	0.000	1	127.1990	0.000	1	127.1990	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	126.1850	0.000	1	126.1850	0.000	1	126.1850	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[6]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[6]C[5,6]C[6])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[6]C[5,6]C[6])(C[5a]C[5a]2)(O)	123.6660	0.000	1	123.6660	0.000	1	123.6660	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I){2|H<1>}	C(C[5a]C[5a]2)2(O)	124.8460	0.338	2	124.8460	0.114	2	124.8460	0.114	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5]-3:H-1:	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)	C(C[5a]C[5a]N[5a])(C[5]N[5,6]C[5])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]N[5,6]C[5])(H)	127.2250	0.000	1	127.2250	0.000	1	127.2250	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	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)	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	134.3390	0.000	1	134.3390	0.000	1	133.7325	0.736	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	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)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	133.1260	0.000	1	133.1260	0.000	1	133.7325	0.736	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	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>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.3915	2.108	2	131.3915	4.443	2	131.3915	4.443	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	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)	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]N[5a])(CCS)(H)	134.3135	1.230	2	134.3135	1.512	2	134.3135	1.512	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	131.1490	0.000	1	131.1490	0.000	1	131.1490	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:H-1:	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)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(NCuC)(H)	135.5600	0.000	1	135.6500	0.516	3	135.2008	2.988	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:H-1:	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)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NCuC)(H)	134.9810	0.000	1	135.6500	0.516	3	135.2008	2.988	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:H-1:	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)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCuC)(H)	136.4090	0.000	1	135.6500	0.516	3	135.2008	2.988	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:H-1:	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)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(NFeC)(H)	134.1140	2.025	3	135.6228	5.000	6	135.2008	2.988	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:H-1:	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)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NFeC)(H)	137.1317	1.252	3	135.6228	5.000	6	135.2008	2.988	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:H-1:	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)	C(C[5a]C[5a]N[5a])(NNiN)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(CHN){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Ni<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NNiN)(H)	133.9077	0.272	3	133.9077	0.074	3	135.2008	2.988	12	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(CBrC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]C[5a]N[5a])(CBrC)(O)	131.2160	0.000	1	131.2160	0.000	1	130.4870	1.063	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(O)	129.7580	0.000	1	129.7580	0.000	1	130.4870	1.063	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[5a]O)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[5a]O){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	130.3080	0.000	1	130.3080	0.000	1	130.3080	0.000	1	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]O[5a]O)(CC[6a]H)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]O[5a]O)(CC[6a]H){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(O){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	125.1530	0.092	2	125.1530	0.008	2	125.1530	0.008	2	127.9601	22.068	104	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:N-2:	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)	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	C(C[5a]C[5a]2)(NHH)(NN)	130.8170	0.000	1	130.8170	0.000	1	130.8170	0.000	1	125.3280	10.091	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[6a]H)(CN)	123.1730	0.482	2	123.1730	0.233	2	123.1730	0.233	2	125.3280	10.091	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	124.7385	0.142	2	124.7385	0.020	2	124.7385	0.020	2	125.3280	10.091	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	125.5810	0.000	1	125.5810	0.000	1	125.8590	0.155	2	125.4010	10.947	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	126.1370	0.000	1	126.1370	0.000	1	125.8590	0.155	2	125.4010	10.947	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]H)	121.4350	0.000	1	121.4350	0.000	1	121.4350	0.000	1	125.4010	10.947	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:C-3:	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)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]2)	130.3050	0.000	1	130.3050	0.000	1	130.3050	0.000	1	125.4010	10.947	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]O[5a]O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(O)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]O[5a]O){1|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(O){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.5470	0.000	1	123.5470	0.000	1	123.5470	0.000	1	125.4010	10.947	5	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	124.2305	0.687	2	124.2305	0.471	2	124.2305	0.471	2	124.2305	0.471	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){1|C<3>,1|N<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	122.7205	0.223	2	122.7205	0.050	2	122.7205	0.050	2	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:O-1:	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)	C(C[5a]C[5a]2)(CH3)(O)	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>}	C(C[5a]C[5a]2)(CH3)(O)	131.9200	0.000	1	131.9200	0.000	1	131.9200	0.000	1	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[5]HH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[5]HH)(O)	127.3395	0.545	2	127.3395	0.297	2	127.9271	0.976	7	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(O)	128.0838	1.221	4	128.0838	1.490	4	127.9271	0.976	7	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]2)(CCHH)(O)	128.4760	0.000	1	128.4760	0.000	1	127.9271	0.976	7	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	127.1100	0.000	1	127.1100	0.000	1	127.1100	0.000	1	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	129.4170	0.000	1	129.4170	0.000	1	129.4170	0.000	1	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CC[6]BrH)(O)	126.3700	0.140	2	126.3700	0.020	2	126.3563	0.010	3	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CHHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CHHN)(O)	126.3290	0.000	1	126.3290	0.000	1	126.3563	0.010	3	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	130.6700	0.000	1	130.6700	0.000	1	130.6700	0.000	1	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]C[5a]N[5a])(CBrCH)(O)	128.7065	0.635	4	128.7065	0.403	4	128.3126	0.471	14	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]C[5a]N[5a])(CBrHH)(O)	128.1770	0.000	1	128.1770	0.000	1	128.3126	0.471	14	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	128.5500	0.726	5	128.5500	0.527	5	128.3126	0.471	14	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	C[5a](C[5a]N[5a]C)(O[5a]N[5a])(O){1|C<3>}	C(C[5a]C[5a]N[5a])(CHHS)(O)	127.6557	0.237	4	127.6557	0.056	4	128.3126	0.471	14	127.8498	3.515	30	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl)	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN){1|Cl<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(NN)	127.7330	0.395	2	127.7330	0.156	2	127.7330	0.156	2	127.2557	0.761	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C(C[5a]C[5a]2)(CH3)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C(C[5a]C[5a]2)(CH3)(NC)	126.3010	0.000	1	126.3010	0.000	1	126.3010	0.000	1	127.2557	0.761	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(CHH)	121.8100	0.000	1	121.8100	0.000	1	121.8100	0.000	1	124.5220	14.710	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C(C[5a]C[5a]2)(CH3)(CCH)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]2)(CH3)(CCH)	127.2340	0.000	1	127.2340	0.000	1	127.2340	0.000	1	124.5220	14.710	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:1:	4:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	133.1825	1.064	2	133.1825	1.133	2	133.1825	1.133	2	133.1825	1.133	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:1:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:Se-2:	C[5a]-3:H-1:O-1:	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])	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(SeC[6a]){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(H)(O)	130.9600	0.000	1	130.9600	0.000	1	130.9600	0.000	1	130.9600	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(SC){1|C<3>,1|N<3>}	C(C[5a]C[5a,5a]C[5a])(OC)(O)	130.6680	0.000	1	130.6680	0.000	1	130.6680	0.000	1	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	125.1740	0.000	1	125.1740	0.000	1	125.1740	0.000	1	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	124.7440	0.000	1	124.7440	0.000	1	124.7440	0.000	1	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OC){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.0660	0.000	1	126.0660	0.000	1	126.0660	0.000	1	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	125.7300	0.000	1	125.7300	0.000	1	127.0297	1.965	3	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	128.5150	0.000	1	128.5150	0.000	1	127.0297	1.965	3	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|H<1>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	126.8440	0.000	1	126.8440	0.000	1	127.0297	1.965	3	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.6850	0.000	1	129.6850	0.000	1	129.6850	0.000	1	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.1934	3.363	5	127.1934	11.309	5	126.2604	10.359	8	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.7053	2.799	3	124.7053	7.835	3	126.2604	10.359	8	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	123.5785	1.228	4	122.5156	2.341	21	122.3891	2.582	22	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	122.3683	1.590	15	122.5156	2.341	21	122.3891	2.582	22	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	121.4950	0.082	2	122.5156	2.341	21	122.3891	2.582	22	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NP)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NP){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	119.7320	0.000	1	119.7320	0.000	1	122.3891	2.582	22	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.9240	0.000	1	126.9240	0.000	1	126.9240	0.000	1	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]N[5a])(NN[5])(H)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SH){2|C<4>}	C(C[5a]C[5a]N[5a])(NN[5])(H)	125.9230	0.000	1	125.9230	0.000	1	125.9230	0.000	1	124.3229	8.903	40	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C-2:C-2:	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])	C(C[5a]C[5a]N[5a])(CN)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a]){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CN)2	126.4850	0.000	1	126.4850	0.000	1	127.6125	2.543	2	127.6125	2.543	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:2:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C-2:C-2:	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])	C(C[5a]C[5a]N[5a])(CN)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a]){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CN)2	128.7400	0.000	1	128.7400	0.000	1	127.6125	2.543	2	127.6125	2.543	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	124.2843	0.662	3	124.2843	0.438	3	124.2843	0.438	3	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	125.3000	0.000	1	125.9991	0.130	10	125.9991	0.130	10	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	126.0768	0.280	9	125.9991	0.130	10	125.9991	0.130	10	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]S)(CC[5a]O)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]S)(CC[5a]O){3|C<3>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	119.0750	0.000	1	119.0750	0.000	1	119.9185	1.423	2	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[5a]O)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[5a]O){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	120.7620	0.000	1	120.7620	0.000	1	119.9185	1.423	2	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[6a]O){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	120.5610	0.000	1	120.5610	0.000	1	120.5610	0.000	1	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	126.9230	0.000	1	126.9230	0.000	1	126.9230	0.000	1	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.6850	0.000	1	122.6850	0.000	1	125.8240	19.707	2	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC){1|H<1>,1|S<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.9630	0.000	1	128.9630	0.000	1	125.8240	19.707	2	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|C<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.6690	0.000	1	123.6690	0.000	1	123.6690	0.000	1	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	119.4840	0.000	1	119.4840	0.000	1	119.4840	0.000	1	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|C<4>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	125.1280	0.000	1	125.1280	0.000	1	125.1280	0.000	1	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.3110	0.000	1	124.3110	0.000	1	122.1427	3.680	3	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	121.0585	0.554	2	121.0585	0.307	2	122.1427	3.680	3	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SeC)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SeC){2|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	121.4960	0.000	1	121.4960	0.000	1	121.4960	0.000	1	124.1545	6.754	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN)	123.7760	0.000	1	123.7760	0.000	1	123.7760	0.000	1	123.2232	4.773	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	120.6480	0.000	1	120.6480	0.000	1	120.6480	0.000	1	123.2232	4.773	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)	125.8680	0.000	1	125.8680	0.000	1	125.8680	0.000	1	123.2232	4.773	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	122.6010	0.000	1	122.6010	0.000	1	122.6010	0.000	1	123.2232	4.773	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[6]-3:N-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	120.4713	0.145	3	120.4713	0.021	3	120.4713	0.021	3	120.4713	0.021	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a,6]C[5a])(H)(O)	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>}	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>}	C(C[5a]C[5a,6]C[5a])(H)(O)	131.3500	0.390	2	131.3500	0.152	2	131.3500	0.152	2	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO)	C(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(O)2	128.5850	0.000	1	128.5850	0.000	1	128.5850	0.000	1	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CHO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CHO){5|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	120.7300	0.000	1	120.7300	0.000	1	120.7300	0.000	1	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	C(C[5a]C[5a]2)(H)(O)	127.6380	0.000	1	127.6380	0.000	1	126.0325	5.155	2	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	C(C[5a]C[5a]2)(H)(O)	124.4270	0.000	1	124.4270	0.000	1	126.0325	5.155	2	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:B-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(BOO)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(BOO){2|H<1>}	C(C[5a]C[5a]2)(H)(O)	124.9920	0.000	1	124.9920	0.000	1	124.9920	0.000	1	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C(C[5a]C[5a]2)(H)(O)	125.6025	0.680	2	125.6025	0.462	2	125.6025	0.462	2	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	130.2330	0.000	1	130.2330	0.000	1	130.2330	0.000	1	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	132.1280	0.320	2	132.1280	0.102	2	133.6728	0.840	12	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	134.1078	0.766	6	134.0389	0.390	9	133.6728	0.840	12	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	133.7700	0.000	1	134.0389	0.390	9	133.6728	0.840	12	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	C(C[5a]C[5a]N[5a])(O)2	133.9665	0.274	2	134.0389	0.390	9	133.6728	0.840	12	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]N[5a])(O)2	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>}	C(C[5a]C[5a]N[5a])(O)2	133.4680	0.000	1	133.4680	0.000	1	133.6728	0.840	12	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(C[5]N[5]2)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO){1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(C[5]N[5]2){2|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(O)2	134.7700	0.000	1	134.7700	0.000	1	134.7700	0.000	1	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:H-1:O-1:	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)	C(C[5a]N[5a,5a]C[5a])(H)(O)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO){1|S<2>,3|C<3>}	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>}	C(C[5a]N[5a,5a]C[5a])(H)(O)	135.4575	4.878	2	135.4575	23.798	2	135.4575	23.798	2	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:1:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:H-1:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(H)(O)	131.5280	0.383	4	131.5280	0.147	4	131.5280	0.147	4	131.2545	15.501	29	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5,5a]C[5a])(OC)(O)	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>}	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>}	C(C[5a]C[5,5a]C[5a])(OC)(O)	130.9420	0.000	1	130.9420	0.000	1	130.9420	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH)	C(C[5a]C[5,5a]C[5a])(NC[6a])(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH){2|C<4>}	C(C[5a]C[5,5a]C[5a])(NC[6a])(O)	120.4575	0.069	2	120.4575	0.005	2	120.4575	0.005	2	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH){2|C<4>}	C(C[5a]C[5,5a]C[5a])(OC)(O)	122.5810	0.000	1	122.5810	0.000	1	122.5810	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){2|C<4>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	126.7705	1.824	2	126.7705	3.326	2	126.7705	3.326	2	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO){1|C<4>,4|C<3>}	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>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	125.9830	0.000	1	125.9830	0.000	1	125.9830	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	118.9740	0.000	1	118.9740	0.000	1	118.9740	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	120.0516	0.167	5	120.0516	0.028	5	120.1700	0.183	8	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	120.3673	0.701	3	120.3673	0.491	3	120.1700	0.183	8	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.6930	1.503	4	128.6930	2.260	4	128.6930	2.260	4	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.5910	0.000	1	127.5910	0.000	1	127.5910	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	128.9916	1.496	7	128.9916	2.239	7	128.9916	2.239	7	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.1440	0.000	1	125.1440	0.000	1	127.0403	2.737	3	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(COO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.9885	0.284	2	127.9885	0.080	2	127.0403	2.737	3	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	119.2610	0.000	1	119.2610	0.000	1	119.2610	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.9680	0.000	1	126.9680	0.000	1	126.9680	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.5090	0.100	2	128.5090	0.010	2	128.7554	4.170	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.8680	0.000	1	127.8680	0.000	1	128.7554	4.170	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.8048	1.087	5	129.2697	2.663	6	128.7554	4.170	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.5940	0.000	1	129.2697	2.663	6	128.7554	4.170	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OH)(O)	128.8710	0.000	1	128.8710	0.000	1	128.7554	4.170	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|I<1>}	C(C[5a]C[5a]2)(OC)(O)	131.1953	2.265	3	131.1953	5.131	3	128.7554	4.170	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)2(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.4702	0.790	4	126.4702	0.624	4	128.7554	4.170	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.5720	0.297	4	126.5720	0.088	4	127.3962	5.198	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OH)(O)	127.0040	0.000	1	127.0040	0.000	1	127.3962	5.198	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|P<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|N<3>,1|P<4>}	C(C[5a]C[5a]2)(OC)(O)	128.2370	3.404	2	128.2370	11.587	2	127.3962	5.198	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	131.8230	0.000	1	128.4000	23.434	2	127.3962	5.198	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|N<3>,1|S<4>}	C(C[5a]C[5a]2)(OC)(O)	124.9770	0.000	1	128.4000	23.434	2	127.3962	5.198	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.4320	0.000	1	128.4320	0.000	1	128.8853	6.728	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	129.0123	2.472	11	129.0123	6.110	11	128.8853	6.728	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCH){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.8995	3.163	2	125.8995	10.004	2	128.8853	6.728	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCO){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.0130	0.000	1	129.0130	0.000	1	128.8853	6.728	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCN)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCN){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	129.5590	0.000	1	129.5590	0.000	1	128.8853	6.728	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CNO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CNO){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	133.1120	0.000	1	133.1120	0.000	1	128.8853	6.728	17	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	121.9520	0.000	1	121.9520	0.000	1	122.5265	0.660	2	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NHH){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	123.1010	0.000	1	123.1010	0.000	1	122.5265	0.660	2	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	C(C[5a]C[5a]2)(NO)(H)	123.3320	0.000	1	123.3320	0.000	1	123.3320	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	123.6500	0.000	1	123.4535	0.077	2	123.3222	0.050	4	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	123.2570	0.000	1	123.4535	0.077	2	123.3222	0.050	4	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.2320	0.000	1	123.1910	0.003	2	123.3222	0.050	4	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	123.1500	0.000	1	123.1910	0.003	2	123.3222	0.050	4	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	119.3330	0.000	1	118.7125	0.770	2	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	118.0920	0.000	1	118.7125	0.770	2	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	118.6990	0.000	1	119.8022	1.499	13	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	121.4247	0.642	3	119.8022	1.499	13	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	C(C[5a]C[5a]2)(OC)(O)	118.9620	0.000	1	119.8022	1.499	13	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	119.5043	0.188	3	119.8022	1.499	13	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	120.7425	0.141	2	119.8022	1.499	13	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	118.4987	0.244	3	119.8022	1.499	13	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	119.9860	0.000	1	119.9860	0.000	1	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	121.9100	0.625	5	121.8229	0.279	8	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	121.6777	0.380	3	121.8229	0.279	8	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	120.8900	0.000	1	121.1183	0.109	3	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	121.2325	0.374	2	121.1183	0.109	3	120.4733	1.886	27	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC)(H)	126.6850	0.000	1	126.6850	0.000	1	126.6850	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	134.7440	0.000	1	134.5310	0.091	2	133.6406	2.632	5	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	134.3180	0.000	1	134.5310	0.091	2	133.6406	2.632	5	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OMn)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	C(C[5a]C[5a]N[5a])(OMn)(O)	134.1540	0.000	1	134.1540	0.000	1	133.6406	2.632	5	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OC)(O)	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>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.4935	2.440	2	132.4935	5.955	2	133.6406	2.632	5	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(OC)(O)	127.0420	0.000	1	127.0420	0.000	1	127.0420	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,3|C<3>}	C[5a](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>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	134.0530	0.000	1	134.0530	0.000	1	134.0530	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	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>}	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>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	132.8660	0.000	1	133.7585	1.593	2	133.7585	1.593	2	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	134.6510	0.000	1	133.7585	1.593	2	133.7585	1.593	2	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	127.8800	0.000	1	127.8800	0.000	1	127.8800	0.000	1	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.7280	0.000	1	133.7280	0.000	1	132.8429	4.925	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OCo)(O)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]C)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(OCo)(O)	132.0350	0.000	1	132.0350	0.000	1	132.8429	4.925	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OFe)(O)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]C)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(OFe)(O)	132.0550	0.000	1	132.0550	0.000	1	132.8429	4.925	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OOs)(O)	C[5a](N[5a]C[5a]Os)(C[5a]N[5a]C)(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Os<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(OOs)(O)	135.8120	0.000	1	135.8120	0.000	1	132.8429	4.925	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(ORu)(O)	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]C)(COO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Ru<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(ORu)(O)	135.9440	0.000	1	135.9440	0.000	1	132.8429	4.925	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.0705	1.022	2	132.0705	1.044	2	132.8429	4.925	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.7680	0.000	1	130.9355	9.396	2	132.8429	4.925	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.1030	0.000	1	130.9355	9.396	2	132.8429	4.925	9	126.2679	23.089	130	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|C<4>}	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO){1|C<4>,1|O<2>}	C(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)	129.0180	0.000	1	129.0180	0.000	1	129.0180	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC)	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCH){2|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	C(C[5a]C[5a,5a]C[5a])(CC[6]H)(H)	124.9260	0.000	1	124.9260	0.000	1	124.9260	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O){2|C<4>}	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){1|C<4>,1|O<2>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	126.8615	0.636	2	126.8615	0.404	2	126.8615	0.404	2	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	120.3397	0.734	3	120.3397	0.539	3	119.9980	0.826	4	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	118.9730	0.000	1	118.9730	0.000	1	119.9980	0.826	4	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	119.3040	0.000	1	119.3040	0.000	1	119.1197	0.132	3	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	119.0275	0.462	2	119.0275	0.213	2	119.1197	0.132	3	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){1|C<3>,1|N<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	132.7410	0.000	1	132.7410	0.000	1	128.6490	33.489	2	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCH){1|O<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]H){1|C<3>,1|N<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	124.5570	0.000	1	124.5570	0.000	1	128.6490	33.489	2	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.8440	0.000	1	128.8440	0.000	1	128.8440	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCH)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCH){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	126.6340	0.000	1	126.6340	0.000	1	126.6340	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.1100	0.000	1	129.1100	0.000	1	129.1100	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NC[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O){2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(NC[6a]H){1|C<3>,1|O<2>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	121.2710	0.000	1	121.2710	0.000	1	121.2710	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	126.9210	0.000	1	126.9210	0.000	1	126.5427	0.527	6	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	126.9497	0.597	3	126.9497	0.357	3	126.5427	0.527	6	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O)	C(C[5a]C[5a,6a]C[5a])(NC[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]2)(O)	125.7430	0.068	2	125.7430	0.005	2	126.5427	0.527	6	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CCH)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CCH){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	121.4400	0.000	1	121.4400	0.000	1	121.4400	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CC[6a]O){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.9870	0.000	1	124.9870	0.000	1	124.9870	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	118.8550	0.000	1	118.8550	0.000	1	118.8550	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.4970	0.000	1	127.4970	0.000	1	127.9058	11.484	5	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.5700	0.000	1	127.5700	0.000	1	127.9058	11.484	5	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.6365	2.729	2	125.6365	7.446	2	127.9058	11.484	5	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	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>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	133.1890	0.000	1	133.1890	0.000	1	127.9058	11.484	5	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(NHN)(O)	133.9960	0.000	1	133.9960	0.000	1	133.9960	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]N)2(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]N)2(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	131.4640	0.000	1	131.4640	0.000	1	131.4640	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	131.0590	0.000	1	131.0590	0.000	1	129.9320	2.052	3	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.3200	0.000	1	128.3200	0.000	1	129.9320	2.052	3	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO){1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.4170	0.000	1	130.4170	0.000	1	129.9320	2.052	3	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCH){2|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	121.3610	0.000	1	121.3610	0.000	1	121.3610	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|O<2>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NCC){1|H<1>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.0810	0.000	1	122.0810	0.000	1	122.3660	0.146	4	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.8030	0.000	1	122.8030	0.000	1	122.3660	0.146	4	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.2900	0.395	2	122.2900	0.156	2	122.3660	0.146	4	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){2|C<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.6350	0.000	1	125.4380	0.078	2	123.2521	2.070	8	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.2410	0.000	1	125.4380	0.078	2	123.2521	2.070	8	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.5230	0.718	4	122.5230	0.516	4	123.2521	2.070	8	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.5245	0.351	2	122.5245	0.124	2	123.2521	2.070	8	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	119.7640	0.000	1	119.7640	0.000	1	119.1005	0.880	2	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	118.4370	0.000	1	118.4370	0.000	1	119.1005	0.880	2	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	120.8190	0.000	1	120.8190	0.000	1	120.8190	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.0700	0.000	1	125.0700	0.000	1	124.2570	1.322	2	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.4440	0.000	1	123.4440	0.000	1	124.2570	1.322	2	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:F-1:	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)	C(C[5a]C[5a]N[5a])(CCF)(F)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	C(C[5a]C[5a]N[5a])(CCF)(F)	131.6840	0.000	1	131.6840	0.000	1	131.6840	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	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)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	129.4820	0.000	1	129.4820	0.000	1	129.4820	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	138.2175	0.319	2	138.2175	0.102	2	138.1423	0.068	3	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	137.9920	0.000	1	137.9920	0.000	1	138.1423	0.068	3	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH){2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	135.7800	0.000	1	135.7800	0.000	1	135.7800	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH){1|C<4>,2|F<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.3003	0.787	6	126.3003	0.619	6	126.3003	0.619	6	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(CC[6a]O){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(O)	132.7770	0.000	1	132.7770	0.000	1	132.7770	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]O){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	133.6750	0.000	1	133.6750	0.000	1	133.6750	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-3:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	131.7070	0.000	1	131.7070	0.000	1	131.7070	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	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>}	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>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	137.5430	0.000	1	137.5430	0.000	1	137.5430	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:H-1:	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)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	135.5880	1.741	2	135.5880	3.031	2	135.5880	3.031	2	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(NHH)(O)	134.2700	0.000	1	134.2700	0.000	1	134.2700	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH)	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH){2|C<3>,2|F<1>}	C[5a](C[5a]N[5a]C)(O[5a]B[5a])(CCH){1|C<3>,2|F<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.4940	0.000	1	126.4940	0.000	1	126.4940	0.000	1	126.6039	27.946	74	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:N-2:	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)	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(NHH)(NN)	127.8310	0.000	1	127.8310	0.000	1	127.8310	0.000	1	122.0960	8.155	60	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	120.5650	0.000	1	120.5650	0.000	1	121.5620	1.988	2	122.0960	8.155	60	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	122.5590	0.000	1	122.5590	0.000	1	121.5620	1.988	2	122.0960	8.155	60	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[6]-3:N-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	121.3729	0.598	54	121.3729	0.358	54	121.3729	0.358	54	122.0960	8.155	60	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-3:N-2:	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)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(NO)	135.2560	0.000	1	135.2560	0.000	1	135.2560	0.000	1	122.0960	8.155	60	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:2:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-3:N-2:	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)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	132.8960	0.000	1	132.8960	0.000	1	132.8960	0.000	1	122.0960	8.155	60	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:2:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:C-2:	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)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	132.5190	0.000	1	132.5190	0.000	1	132.5190	0.000	1	122.0960	8.155	60	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]C[5])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]C[5]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	128.7145	0.728	2	128.7145	0.529	2	128.7145	0.529	2	129.7785	23.722	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:N-3:	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)	C(C[5a]C[5a]2)(NOO)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){2|H<1>}	C(C[5a]C[5a]2)(NOO)2	130.7010	0.000	1	130.7010	0.000	1	130.7010	0.000	1	129.7785	23.722	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]C[6])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]C[6]){1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(C[6]C[6]2)	123.4085	0.705	2	123.4085	0.497	2	123.4085	0.497	2	129.7785	23.722	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:N[6]-3:N-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]H)	124.1790	0.000	1	124.1790	0.000	1	124.1790	0.000	1	129.7785	23.722	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-3:N-3:	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)	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){2|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(NOU)	135.0010	0.706	2	135.0010	0.498	2	135.0010	0.498	2	129.7785	23.722	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:C-3:	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)	C(C[5a]C[5a]N[5a])(CCH)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC){2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(CHN)	134.3285	0.627	2	134.3285	0.393	2	134.3285	0.393	2	129.7785	23.722	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO)	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO){2|H<1>}	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	126.2830	0.000	1	126.2830	0.000	1	126.2830	0.000	1	126.2830	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:O-1:	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)	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO){2|C<4>}	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){1|C<4>,1|O<2>}	C(C[5a]C[5a,6]C[5a])(CC3)(O)	123.4200	0.000	1	123.4200	0.000	1	123.4200	0.000	1	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	129.8910	0.000	1	129.8910	0.000	1	129.8910	0.000	1	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCO){1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	123.6580	0.000	1	123.6580	0.000	1	123.6580	0.000	1	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)2(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	132.2230	0.000	1	132.2230	0.000	1	130.1085	8.942	2	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)2(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	127.9940	0.000	1	127.9940	0.000	1	130.1085	8.942	2	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	123.1745	0.426	2	123.1745	0.182	2	123.7623	1.128	3	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC[6a]H){1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	124.9380	0.000	1	124.9380	0.000	1	123.7623	1.128	3	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	119.0840	0.000	1	119.0840	0.000	1	119.6207	0.229	3	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	119.8890	0.160	2	119.8890	0.026	2	119.6207	0.229	3	124.3032	17.813	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:N-2:	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)	C(C[5a]C[5a]2)(CH3)(NN)	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>}	C(C[5a]C[5a]2)(CH3)(NN)	131.1610	0.000	1	131.1610	0.000	1	131.1610	0.000	1	131.1610	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:3:	3:4:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:C-4:C-3:	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)	C(C[5a]C[5a]2)(CH3)(CCH)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC){2|C<3>}	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>}	C(C[5a]C[5a]2)(CH3)(CCH)	129.1550	0.000	1	129.1550	0.000	1	129.1550	0.000	1	129.1550	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO){2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	129.7910	0.000	1	129.7910	0.000	1	129.7910	0.000	1	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CF3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(O)2	126.3690	0.000	1	126.3690	0.000	1	126.3690	0.000	1	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(H)(O)	129.1710	0.000	1	129.1710	0.000	1	128.2674	3.865	16	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(H)(O)	126.4800	2.164	4	126.4800	4.682	4	128.2674	3.865	16	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(H)(O)	127.7218	1.007	4	129.0481	3.324	7	128.2674	3.865	16	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	C(C[5a]C[5a]2)(H)(O)	130.8167	0.492	3	129.0481	3.324	7	128.2674	3.865	16	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	C(C[5a]C[5a]2)(H)(O)	128.8440	1.317	2	128.8440	1.734	2	128.2674	3.865	16	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)2(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)2(CHO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(H)(O)	129.4330	0.000	1	129.4330	0.000	1	128.2674	3.865	16	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	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)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(H)(O)	126.7300	0.000	1	126.7300	0.000	1	128.2674	3.865	16	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(H)(O)	124.5730	0.783	2	124.5730	0.614	2	125.2270	0.628	5	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(H)(O)	125.6935	0.682	2	125.6935	0.466	2	125.2270	0.628	5	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]CH)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]CH){2|H<1>}	C(C[5a]C[5a]2)(H)(O)	125.6020	0.000	1	125.6020	0.000	1	125.2270	0.628	5	127.5902	4.640	23	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6]C[5a])(OC)(O)	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>}	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CF3){1|C<3>,1|C<4>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	125.8140	0.000	1	125.8140	0.000	1	125.8140	0.000	1	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(CCCH)	C(C[5a]C[5a,6]C[5a])(OC[6])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(COO){1|C<2>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(CCCH){1|C<2>,1|C<3>}	C(C[5a]C[5a,6]C[5a])(OC[6])(O)	121.2290	0.000	1	121.2290	0.000	1	121.2290	0.000	1	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CF3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.8180	0.000	1	126.8180	0.000	1	128.5175	5.100	4	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CFFH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.3250	0.000	1	126.3250	0.000	1	128.5175	5.100	4	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.4635	0.173	2	130.4635	0.030	2	128.5175	5.100	4	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	121.1230	0.000	1	123.1796	1.588	5	123.1796	1.588	5	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.1830	0.151	2	123.1796	1.588	5	123.1796	1.588	5	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	123.2045	0.288	2	123.1796	1.588	5	123.1796	1.588	5	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CHN)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CHN){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	126.9750	0.000	1	126.9750	0.000	1	126.9750	0.000	1	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){2|C<3>}	C(C[5a]C[5a]2)(NC[6a])(H)	131.0940	0.000	1	131.0940	0.000	1	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CF3){1|C<3>}	C(C[5a]C[5a]2)(NC[6a])(H)	123.5860	0.000	1	123.5860	0.000	1	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(NN)(H)	129.4420	0.000	1	129.4420	0.000	1	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(NO)(H)	130.2190	0.092	2	130.2190	0.008	2	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<4>,1|O<2>}	C(C[5a]C[5a]2)(NO)(H)	127.6725	0.295	2	127.6725	0.087	2	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(NN)(H)	124.9580	0.000	1	124.9580	0.000	1	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(NO)(H)	127.1270	0.000	1	130.3530	6.941	7	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	C(C[5a]C[5a]2)(NO)(H)	130.8907	2.429	6	130.3530	6.941	7	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<4>,1|S<2>}	C(C[5a]C[5a]2)(NO)(H)	131.8320	0.354	2	131.8320	0.125	2	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NN[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	C(C[5a]C[5a]2)(NN[5a])(H)	126.6350	0.000	1	126.6350	0.000	1	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)2(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]C)2(CHN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(NC[5a])(H)	129.8240	0.000	1	129.8240	0.000	1	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|Cl<1>,1|C<4>}	C(C[5a]C[5a]2)(NN)(H)	131.5505	0.104	2	131.5505	0.011	2	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]2)(NC[5a])(H)	129.8130	0.000	1	129.8130	0.000	1	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]2)(NC[6a])(H)	130.5025	1.227	2	130.5025	1.505	2	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	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)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]2)(NN)(H)	129.6023	0.990	3	129.6023	0.981	3	129.6364	5.598	27	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.6260	0.000	1	122.6260	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	131.9070	0.000	1	131.9070	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.6160	0.000	1	129.6160	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OH)(O)	130.5140	0.000	1	130.5140	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	131.5730	0.000	1	131.5730	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	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>}	C(C[5a]C[5a]2)(OC)(O)	124.0250	0.000	1	124.0250	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	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>}	C(C[5a]C[5a]2)(OC)(O)	125.8830	0.000	1	125.8830	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	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>}	C(C[5a]C[5a]2)(OC)(O)	128.0470	0.000	1	128.0470	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	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>}	C(C[5a]C[5a]2)(OC)(O)	132.6190	0.000	1	132.6190	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.8460	0.000	1	126.8460	0.000	1	128.3656	11.940	10	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO){1|C<3>,2|O<2>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	123.9110	0.000	1	123.9110	0.000	1	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<2>,1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.9510	0.000	1	127.0387	7.770	4	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	126.0680	2.450	3	127.0387	7.770	4	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.8020	0.000	1	125.7467	0.081	3	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.7190	0.396	2	125.7467	0.081	3	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.3383	1.537	3	126.1363	1.738	4	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|N<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	125.5300	0.000	1	126.1363	1.738	4	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|H<1>}	C(C[5a]C[5a]2)(OC[6])(O)	124.2540	0.000	1	124.2540	0.000	1	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	128.1960	0.000	1	128.1960	0.000	1	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	130.1850	0.000	1	130.1850	0.000	1	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.0847	0.985	4	125.0847	0.971	4	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<3>}	C(C[5a]C[5a]2)(OH)(O)	126.4875	0.760	2	126.4875	0.578	2	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO){1|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	129.2340	0.038	2	129.2340	0.001	2	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|H<1>}	C(C[5a]C[5a]2)(OH)(O)	130.1420	0.000	1	130.1420	0.000	1	126.6004	4.337	24	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6660	0.000	1	126.6660	0.000	1	124.0345	13.850	2	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	121.4030	0.000	1	121.4030	0.000	1	124.0345	13.850	2	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	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)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CF3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	136.0710	0.363	3	136.0710	0.132	3	136.0710	0.132	3	127.9810	11.752	78	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-2:	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)	C(C[5a]C[5a]2)(OZn)2	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>}	C(C[5a]C[5a]2)(OZn)2	128.5405	1.325	6	128.5405	1.755	6	128.5405	1.755	6	127.9493	2.106	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:O-2:O-2:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(OZn)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<4>}	C(C[5a]C[5a]2)(OZn)2	127.3582	1.428	6	127.3582	2.040	6	127.3582	2.040	6	127.9493	2.106	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]P)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(PO3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.3910	0.000	1	124.3910	0.000	1	124.3910	0.000	1	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.3660	0.000	1	123.3660	0.000	1	125.9720	8.632	3	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.1560	0.000	1	129.1560	0.000	1	125.9720	8.632	3	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHHS)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHHS){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.3940	0.000	1	125.3940	0.000	1	125.9720	8.632	3	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	121.9000	0.000	1	121.9000	0.000	1	121.9000	0.000	1	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	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)	C(C[5a]C[5a]2)(CHN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){2|C<3>}	C(C[5a]C[5a]2)(CHN)(H)	127.5310	0.000	1	127.5310	0.000	1	127.6455	6.685	10	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	C(C[5a]C[5a]2)(CCH)(H)	129.3850	0.000	1	127.4655	7.369	2	127.6455	6.685	10	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(CCH)(H)	125.5460	0.000	1	127.4655	7.369	2	127.6455	6.685	10	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CCH)(H)	125.9874	0.276	5	125.9874	0.076	5	127.6455	6.685	10	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	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)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	132.0280	0.502	2	132.0280	0.252	2	127.6455	6.685	10	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:O-1:	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)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CCH)(O)	136.0568	0.268	5	136.0568	0.072	5	134.2857	18.879	6	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:O-1:	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)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]2)(CCH)(O)	125.4300	0.000	1	125.4300	0.000	1	134.2857	18.879	6	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5]-3:H-1:	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)	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	123.7190	0.000	1	123.7190	0.000	1	124.4115	0.959	2	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]N[5a]C)2(CC[5]H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	C[5a](C[5a]N[5a]C)2(CC[5]H){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	125.1040	0.000	1	125.1040	0.000	1	124.4115	0.959	2	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	136.2421	3.190	9	134.9239	16.798	11	134.9239	16.798	11	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.9920	0.759	2	134.9239	16.798	11	134.9239	16.798	11	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	129.1790	0.000	1	128.4805	0.976	2	126.6240	2.859	8	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	127.7820	0.000	1	128.4805	0.976	2	126.6240	2.859	8	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CF3){1|C<4>,1|O<2>}	C(C[5a]C[5a]2)(NCH)(O)	128.3780	0.000	1	128.3780	0.000	1	126.6240	2.859	8	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	125.3538	0.907	4	125.3538	0.822	4	126.6240	2.859	8	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	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)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<4>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	126.2380	0.000	1	126.2380	0.000	1	126.6240	2.859	8	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:O-1:	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)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	119.3420	0.000	1	119.3420	0.000	1	119.3420	0.000	1	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC3)	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC3){2|C<3>}	C(C[5a]C[5a]2)(CC[6a]2)(H)	130.0120	0.000	1	130.0120	0.000	1	128.5425	4.319	2	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|C<3>}	C(C[5a]C[5a]2)(CC[6a]2)(H)	127.0730	0.000	1	127.0730	0.000	1	128.5425	4.319	2	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.6730	0.000	1	122.6730	0.000	1	122.6730	0.000	1	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	126.5255	2.320	2	126.5255	5.382	2	125.8415	2.897	13	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC3)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC3){1|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	129.6350	0.000	1	129.6350	0.000	1	125.8415	2.897	13	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	124.8320	0.000	1	124.8320	0.000	1	125.8415	2.897	13	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	125.1030	0.000	1	125.1030	0.000	1	125.8415	2.897	13	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|H<1>}	C(C[5a]C[5a]2)(NC[5a]H)(O)	125.1660	0.000	1	125.1660	0.000	1	125.8415	2.897	13	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|H<1>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	126.1937	0.584	4	126.1937	0.341	4	125.8415	2.897	13	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|H<1>}	C(C[5a]C[5a]2)(NHN)(O)	124.4590	1.546	3	124.4590	2.390	3	125.8415	2.897	13	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(NCH)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|H<1>}	C(C[5a]C[5a]2)(NCH)(S)	127.8210	0.000	1	127.8210	0.000	1	127.8375	0.001	2	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(NC[6a]C)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|H<1>}	C(C[5a]C[5a]2)(NC[6a]C)(S)	127.8540	0.000	1	127.8540	0.000	1	127.8375	0.001	2	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CCH)(O)	123.1752	0.371	6	123.1752	0.138	6	123.1752	0.138	6	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	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)	C(C[5a]N[5a,5a]C[5a])(NHN)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	C(C[5a]N[5a,5a]C[5a])(NHN)(O)	135.2120	0.000	1	135.2120	0.000	1	135.0333	0.073	3	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	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)	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	134.9440	0.314	2	134.9440	0.099	2	135.0333	0.073	3	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:O-1:	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)	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	133.6563	0.420	3	133.6563	0.177	3	133.6563	0.177	3	128.6053	24.889	73	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:S-2:	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)	C(C[5a]C[5a]2)(CClN)(SS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	C(C[5a]C[5a]2)(CClN)(SS)	129.0070	0.731	2	129.0070	0.535	2	129.0070	0.535	2	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-2:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	126.9650	0.767	2	126.9650	0.588	2	126.9650	0.588	2	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-2:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(OCd)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(OCd)	129.7715	0.425	2	129.7715	0.181	2	131.0519	0.960	7	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-2:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(OIr)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(OIr)	132.0150	0.000	1	132.0150	0.000	1	131.0519	0.960	7	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-2:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(ONi)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(ONi)	131.5185	0.786	2	131.5185	0.617	2	131.0519	0.960	7	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:O-2:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(ORu)	131.3840	0.318	2	131.3840	0.101	2	131.0519	0.960	7	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C[5a]-3:O-2:	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)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(ORu)	130.6740	1.001	2	130.6740	1.003	2	130.6740	1.003	2	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-3:N-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(NHH)(NS)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<3>}	C(C[5a]C[5a]2)(NHH)(NS)	125.2050	0.000	1	125.2050	0.000	1	125.2050	0.000	1	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CC[5a]C)(CN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCC){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|C<4>}	C(C[5a]C[5a]2)(CC[5a]C)(CN)	123.5870	0.581	2	123.5870	0.338	2	123.5870	0.338	2	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	124.4985	0.395	2	124.4985	0.156	2	124.6913	0.190	3	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CC[5a]S)(SPd)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS){1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CC[5a]S)(SPd)	125.0770	0.000	1	125.0770	0.000	1	124.6913	0.190	3	128.2688	9.472	19	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5]-3:C-3:	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)	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	128.9490	1.106	2	128.9490	1.223	2	128.9490	1.223	2	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-3:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Co)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Co)	130.8618	0.789	6	130.8618	0.622	6	130.9748	0.504	21	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-3:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Fe)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Fe)	131.1960	0.759	2	131.1960	0.577	2	130.9748	0.504	21	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-3:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Ni)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Ni)	130.5523	0.550	3	130.5523	0.302	3	130.9748	0.504	21	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-3:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Ru)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Ru)	131.2425	0.956	4	131.2425	0.914	4	130.9748	0.504	21	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-3:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCoC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCoC)	130.3640	0.269	2	130.3640	0.072	2	130.9748	0.504	21	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-3:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCuC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCuC)	131.7230	0.233	2	131.7230	0.054	2	130.9748	0.504	21	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-3:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NNiC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NNiC)	131.1940	0.000	1	131.1940	0.000	1	130.9748	0.504	21	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:N-3:	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)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NZnC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NZnC)	130.9120	0.000	1	130.9120	0.000	1	130.9748	0.504	21	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:C-3:	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)	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	128.0440	0.000	1	128.0440	0.000	1	128.0440	0.000	1	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]C){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	127.7440	0.000	1	127.7440	0.000	1	127.7440	0.000	1	130.5662	1.432	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]C)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	125.8330	1.249	2	125.8330	1.559	2	125.8330	1.559	2	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:C-4:	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)	C(C[5a]C[5a]2)2(CCHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)2(CCHH)	127.2330	0.404	2	127.2330	0.164	2	127.2330	0.164	2	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:C-4:	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)	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	132.7980	0.000	1	132.7980	0.000	1	131.4439	0.870	9	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:C-4:	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)	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	130.7650	1.687	2	130.7650	2.846	2	131.4439	0.870	9	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:C-4:	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)	C(C[5a]C[5a]2)(NCuH)(CH3)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(NCuH)(CH3)	130.7290	0.000	1	130.7290	0.000	1	131.4439	0.870	9	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:C-4:	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)	C(C[5a]C[5a]2)(NMoN)(CH3)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(NMoN)(CH3)	131.6085	0.495	4	131.6085	0.245	4	131.4439	0.870	9	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:C-4:	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)	C(C[5a]C[5a]2)(NZnC)(CH3)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(NZnC)(CH3)	131.5040	0.000	1	131.5040	0.000	1	131.4439	0.870	9	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[5]C)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|C<4>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	126.1260	3.528	2	126.1260	12.450	2	127.2590	2.396	13	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	125.9553	0.050	3	125.9553	0.003	3	127.2590	2.396	13	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	128.0311	0.743	8	128.0311	0.552	8	127.2590	2.396	13	128.5959	6.106	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	120.9110	0.000	1	120.9110	0.000	1	120.9110	0.000	1	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-1:	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)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CH3)(O)	135.7300	0.173	3	135.7300	0.030	3	135.7300	0.030	3	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	127.0710	0.000	1	127.0710	0.000	1	126.1636	3.976	18	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CCO){3|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.4220	0.000	1	123.4220	0.000	1	126.1636	3.976	18	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	128.3720	3.438	2	128.3720	11.820	2	126.1636	3.976	18	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	125.7376	0.644	8	126.0822	2.940	13	126.1636	3.976	18	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	126.6336	2.734	5	126.0822	2.940	13	126.1636	3.976	18	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO){2|C<3>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	124.6390	0.000	1	124.6390	0.000	1	126.1636	3.976	18	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CCHH)(O)	122.5020	0.757	2	122.5020	0.572	2	123.5329	9.843	10	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	123.7906	3.492	8	123.7906	12.194	8	123.5329	9.843	10	126.0742	17.011	32	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CCFF)(OMo)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CCFF)(OMo)	137.3400	0.000	1	137.3400	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CCHH)(OBa)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CCHH)(OBa)	132.0760	0.000	1	132.0760	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CCHH)(OCd)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CCHH)(OCd)	131.8790	0.000	1	131.8790	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CCHH)(OMo)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CCHH)(OMo)	133.0905	0.524	2	133.0905	0.275	2	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CCHH)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CCHH)(ORu)	131.5860	0.987	3	131.5860	0.973	3	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CCHH)(OSn)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CCHH)(OSn)	132.4750	0.000	1	132.4750	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	131.5260	0.000	1	131.5260	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	132.1625	0.032	2	132.1625	0.001	2	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	132.2635	0.002	2	132.2635	0.000	2	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CClHH)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CClHH)(ORu)	131.7770	0.000	1	131.7770	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CH3)(OCo)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CH3)(OCo)	131.3630	0.000	1	131.3630	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CH3)(OIr)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CH3)(OIr)	130.8080	0.000	1	130.8080	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CH3)(ONi)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CH3)(ONi)	131.1810	0.000	1	131.1810	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CH3)(ORh)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CH3)(ORh)	130.4800	0.000	1	130.4800	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:O-2:	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)	C(C[5a]C[5a]2)(CH3)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	C(C[5a]C[5a]2)(CH3)(ORu)	130.5010	0.000	1	130.5010	0.000	1	132.0599	2.175	20	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6]-4:O-2:	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)	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	132.0856	0.805	5	132.0856	0.648	5	132.0856	0.648	5	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:N-2:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CHHO)	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCN)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CHHO){1|C<3>}	C(C[5a]C[5a]2)(CH3)(NN)	125.4670	0.000	1	125.4670	0.000	1	125.4670	0.000	1	131.8112	3.431	26	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	4:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O[5a]-2:C-4:	C[3]-4:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[3]O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[3]O){1|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	131.4410	0.000	1	131.4410	0.000	1	131.4410	0.000	1	131.4410	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:2:4:	4:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[3x6]-4:C[5a]-3:O-2:	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)	C(C[3x6]C[6,6]3)(C[5a]C[5a]2)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[3x6]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	C(C[3x6]C[6,6]3)(C[5a]C[5a]2)(ORu)	136.3490	0.000	1	136.3490	0.000	1	136.3490	0.000	1	136.3490	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	2:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	O-2:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(OB[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(OB[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(O)	130.2070	0.000	1	130.2070	0.000	1	130.2070	0.000	1	130.2070	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CHO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	119.1890	0.000	1	119.1890	0.000	1	122.6640	24.151	2	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	126.1390	0.000	1	126.1390	0.000	1	122.6640	24.151	2	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	124.0790	0.711	9	124.0305	0.417	11	123.9823	0.389	15	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	123.8120	0.117	2	124.0305	0.417	11	123.9823	0.389	15	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	123.8500	0.627	4	123.8500	0.393	4	123.9823	0.389	15	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	123.5550	0.000	1	124.2875	1.073	2	124.2875	1.073	2	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|N<3>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	125.0200	0.000	1	124.2875	1.073	2	124.2875	1.073	2	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	127.4090	0.000	1	127.4090	0.000	1	127.2700	0.039	2	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO){1|C<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(H)(O)	127.1310	0.000	1	127.1310	0.000	1	127.2700	0.039	2	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]2)(H)(O)	126.3140	0.305	2	126.3140	0.093	2	126.3140	0.093	2	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(H)(O)	127.2560	0.323	3	127.2560	0.104	3	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(H)(O)	127.8900	0.000	1	127.8900	0.000	1	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(H)(O)	128.4660	0.000	1	128.4660	0.000	1	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|B<3>}	C(C[5a]C[5a]2)(H)(O)	127.3330	0.000	1	127.3330	0.000	1	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C(C[5a]C[5a]2)(H)(O)	128.1150	0.000	1	128.1150	0.000	1	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|C<4>}	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5a]C[5a]2)(H)(O)	127.2135	0.682	2	127.2135	0.466	2	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(H)(O)	121.9055	0.814	2	121.9055	0.662	2	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C(C[5a]C[5a]2)(H)(O)	127.3770	0.000	1	127.3770	0.000	1	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(H)(O)	125.3390	0.000	1	125.3390	0.000	1	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C(C[5a]C[5a]2)(H)(O)	125.5635	1.080	2	125.5635	1.166	2	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|I<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(H){2|C<3>}	C(C[5a]C[5a]2)(H)(O)	126.7545	1.269	2	126.7545	1.611	2	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]2)(H)(O)	126.7100	0.839	3	126.7100	0.704	3	126.4646	3.352	20	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(O)2	126.6000	2.234	2	126.6000	4.993	2	124.4734	6.076	5	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(O)2	124.6270	0.000	1	124.6270	0.000	1	124.4734	6.076	5	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(COO)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(COO){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]2)(O)2	122.2700	0.731	2	122.2700	0.535	2	124.4734	6.076	5	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(I)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(I){2|C<3>}	C(C[5a]C[5a]2)(H)(O)	129.0020	0.987	2	129.0020	0.974	2	129.0020	0.974	2	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(H)(O)	119.5380	0.000	1	119.5380	0.000	1	121.5913	6.394	4	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C(C[5a]C[5a]2)(H)(O)	122.6270	0.000	1	122.6270	0.000	1	121.5913	6.394	4	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(H)(O)	124.6860	0.000	1	124.6860	0.000	1	121.5913	6.394	4	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(H)(O)	119.5140	0.000	1	119.5140	0.000	1	121.5913	6.394	4	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(H)(O)	126.3280	0.000	1	126.3280	0.000	1	126.3280	0.000	1	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO){1|N<2>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(H)(O)	125.7915	0.035	2	125.7915	0.001	2	123.8048	9.980	18	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,1|S<2>}	C(C[5a]C[5a]2)(H)(O)	123.8860	0.272	2	123.8860	0.074	2	123.8048	9.980	18	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,2|N<2>}	C(C[5a]C[5a]2)(H)(O)	118.6147	0.326	3	123.0871	10.666	13	123.8048	9.980	18	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(H)(O)	124.4288	2.352	10	123.0871	10.666	13	123.8048	9.980	18	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]H)2(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]H)2(CHO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	128.9990	0.000	1	128.9990	0.000	1	123.8048	9.980	18	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	127.1120	0.000	1	127.1120	0.000	1	127.1120	0.000	1	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Cl)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Cl){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	128.3640	0.000	1	128.3640	0.000	1	128.3640	0.000	1	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|O<1>,2|N<3>}	C(C[5a]C[5a]N[5a])(H)(O)	123.5160	0.000	1	123.5160	0.000	1	123.5160	0.000	1	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(O)2	130.4410	1.484	3	130.4410	2.201	3	130.4410	2.201	3	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CHH)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CHH){1|C<4>,1|U<8>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>,1|U<8>}	C(C[5a]C[5a]N[5a])(H)2	127.3240	0.000	1	127.3240	0.000	1	128.3490	3.724	3	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(H)2	130.5750	0.000	1	130.5750	0.000	1	128.3490	3.724	3	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CHH)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CHH){1|B<4>,1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|B<4>,1|W<8>}	C(C[5a]C[5a]N[5a])(H)2	127.1480	0.000	1	127.1480	0.000	1	128.3490	3.724	3	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(H)(O)	124.9437	0.792	3	125.7644	1.655	5	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C(C[5a]C[5a]N[5a])(H)(O)	126.6000	0.000	1	125.7644	1.655	5	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	127.3910	0.000	1	125.7644	1.655	5	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	129.7400	0.000	1	129.4290	0.151	3	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	129.2735	0.395	2	129.4290	0.151	3	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	129.2900	0.260	2	129.2900	0.068	2	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	128.6110	0.735	7	129.6200	0.970	39	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	129.8407	0.897	32	129.6200	0.970	39	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	129.6600	0.000	1	129.6600	0.000	1	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C(C[5a]C[5a]N[5a])(H)(O)	126.2510	0.000	1	126.2510	0.000	1	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	128.5430	0.000	1	128.5430	0.000	1	129.1408	2.335	52	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	128.0975	0.811	2	128.0975	0.658	2	132.4106	2.727	27	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(O)2	130.6930	0.000	1	130.6930	0.000	1	132.4106	2.727	27	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	132.8416	1.056	24	132.8416	1.115	24	132.4106	2.727	27	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(H)(O)	127.2313	0.757	6	127.2313	0.573	6	127.3994	0.635	8	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C(C[5a]N[5a,6]C[5a])(H)(O)	128.5740	0.000	1	128.5740	0.000	1	127.3994	0.635	8	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	C(C[5a]N[5a,6]C[5a])(H)(O)	127.2330	0.000	1	127.2330	0.000	1	127.3994	0.635	8	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	128.3120	0.000	1	128.3120	0.000	1	128.3120	0.000	1	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	126.3810	0.000	1	126.3810	0.000	1	128.1177	2.279	3	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	128.9860	0.182	2	128.9860	0.033	2	128.1177	2.279	3	127.6837	12.011	173	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(H)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(H){2|C<4>}	C(C[5a]C[5,5a]C[5a])(OC)(O)	126.7125	0.438	2	126.7125	0.192	2	126.7125	0.192	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO)	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]C)(H)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]C)(H){4|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	128.2960	0.000	1	128.2960	0.000	1	128.2960	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)(COO)	C[5a](N[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]C)(H)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)(COO){2|H<1>,3|C<4>}	C[5a](N[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]C)(H){1|C<3>,1|H<1>,3|C<4>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	126.6620	0.000	1	126.6620	0.000	1	126.6620	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<3>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	127.5090	0.000	1	127.5090	0.000	1	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	122.3770	0.982	3	122.3770	0.964	3	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	121.8040	0.000	1	121.8040	0.000	1	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	121.1270	0.000	1	125.9101	6.524	8	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.0424	1.999	5	125.9101	6.524	8	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.4710	0.086	2	125.9101	6.524	8	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.1850	0.000	1	128.1850	0.000	1	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	123.5130	0.000	1	123.5130	0.000	1	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H){1|N<3>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.1850	0.778	2	128.7627	0.838	3	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.9180	0.000	1	128.7627	0.838	3	125.6506	8.250	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	123.9220	0.660	4	123.9220	0.436	4	124.3686	3.068	56	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NO)(H)	125.1623	3.359	6	125.1623	11.281	6	124.3686	3.068	56	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC)(H)	123.4320	0.000	1	123.4320	0.000	1	124.3686	3.068	56	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[5a])(H)	124.1167	1.271	3	124.1167	1.616	3	124.3686	3.068	56	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	124.1668	1.070	38	124.1668	1.144	38	124.3686	3.068	56	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NN[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NN[6])(H)	122.9270	0.000	1	122.9270	0.000	1	124.3686	3.068	56	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NO)(H)	129.3875	0.957	2	129.3875	0.915	2	124.3686	3.068	56	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(NS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NS)(H)	122.1580	0.000	1	122.1580	0.000	1	124.3686	3.068	56	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	122.0990	0.000	1	122.0990	0.000	1	125.2328	3.551	20	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	123.0000	0.000	1	125.3408	4.368	5	125.2328	3.551	20	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.9260	1.882	4	125.3408	4.368	5	125.2328	3.551	20	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC[6])(O)	126.4190	0.000	1	126.4190	0.000	1	125.2328	3.551	20	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	126.6290	0.266	2	126.6290	0.071	2	125.2328	3.551	20	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.5657	0.307	3	127.5657	0.094	3	125.2328	3.551	20	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|F<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	122.8440	0.313	2	124.1848	1.347	8	125.2328	3.551	20	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OH)(O)	124.6317	0.953	6	124.1848	1.347	8	125.2328	3.551	20	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.7260	1.302	2	125.7260	1.696	2	126.0574	0.760	5	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.2783	0.700	3	126.2783	0.489	3	126.0574	0.760	5	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(Br)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(Br){1|B<4>,1|C<3>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.9140	0.124	2	128.9140	0.015	2	128.9140	0.015	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	124.3225	0.856	2	124.3225	0.733	2	124.8537	1.213	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	125.9160	0.000	1	125.9160	0.000	1	124.8537	1.213	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.2530	0.000	1	128.1487	0.011	3	128.1487	0.011	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.0440	0.000	1	128.1487	0.011	3	128.1487	0.011	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.1490	0.000	1	128.1487	0.011	3	128.1487	0.011	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(Cl){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.8200	0.000	1	125.8200	0.000	1	125.8200	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(NO)(H)	123.9330	0.000	1	123.9330	0.000	1	125.3238	1.019	5	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(NN)(H)	125.6715	0.744	4	125.6715	0.553	4	125.3238	1.019	5	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(NH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(NH)(O)	126.0060	0.000	1	126.0060	0.000	1	126.0060	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.7275	0.240	2	125.7275	0.057	2	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.6197	2.204	3	125.6197	4.856	3	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.9550	0.000	1	125.7706	6.059	9	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.6385	0.036	2	125.7706	6.059	9	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.6590	1.317	5	125.7706	6.059	9	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.4080	0.000	1	125.7706	6.059	9	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	130.9600	0.000	1	129.4600	4.500	2	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	127.9600	0.000	1	129.4600	4.500	2	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.6753	0.829	3	127.6753	0.688	3	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.3745	0.210	2	127.3745	0.044	2	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C(C[5a]C[5a]2)(OC[6])(O)	128.9400	0.000	1	128.9400	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|C<2>,1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(OC)(O)	123.1950	0.000	1	123.1950	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.8150	0.000	1	124.8150	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|N<3>}	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.6290	0.000	1	127.6290	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.5920	0.000	1	125.5920	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(OC[6])(O)	127.6217	1.776	3	127.6217	3.156	3	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(OH)(O)	127.4380	0.423	2	127.4380	0.179	2	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|O<2>}	C(C[5a]C[5a]2)(OC)(O)	125.2695	0.319	2	125.2695	0.102	2	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	126.2798	0.456	5	126.2798	0.208	5	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6258	0.517	5	126.6258	0.268	5	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|S<2>}	C(C[5a]C[5a]2)(OC)(O)	126.6550	0.000	1	126.6550	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	120.4660	0.000	1	120.4660	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.9945	1.373	6	124.9945	1.885	6	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(OH)(O)	124.0970	0.000	1	124.0970	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|O<2>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.0200	0.000	1	127.0200	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.5500	0.000	1	122.5500	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	121.9880	0.000	1	121.9880	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	119.9480	0.000	1	119.9480	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(OC)(O)	122.6680	0.000	1	125.4184	2.814	5	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.1720	0.000	1	125.4184	2.814	5	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.7507	0.376	3	125.4184	2.814	5	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.6140	2.244	2	123.1313	3.217	3	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.1660	0.000	1	123.1313	3.217	3	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.0280	0.690	2	125.0280	0.476	2	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.1180	0.000	1	123.1180	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	120.6523	1.931	3	120.6523	3.730	3	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	125.3900	0.000	1	125.3900	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO){1|H<1>,3|C<4>}	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5a]C[5a]2)(OC)(O)	123.6230	0.000	1	123.6230	0.000	1	125.4617	5.564	72	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(SC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(SC)(O)	126.7160	0.000	1	126.7160	0.000	1	126.7160	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(I)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(I){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.2150	0.444	2	126.2150	0.197	2	126.2150	0.197	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(Cl)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(Cl){1|C<4>}	C(C[5a]C[5a]2)(NN)(H)	125.4290	0.156	2	125.4290	0.024	2	125.4290	0.024	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(NN)(H)	130.0300	0.000	1	130.0300	0.000	1	128.6660	3.721	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(NN[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(NN[5])(H)	127.3020	0.000	1	127.3020	0.000	1	128.6660	3.721	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.3570	0.000	1	126.2840	0.011	2	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	126.2110	0.000	1	126.2840	0.011	2	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	124.1005	1.020	2	124.6683	1.488	3	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.8040	0.000	1	124.6683	1.488	3	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	125.5030	0.000	1	125.5030	0.000	1	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.6760	0.000	1	124.2055	0.561	2	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	124.7350	0.000	1	124.2055	0.561	2	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	122.3630	0.000	1	122.3630	0.000	1	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.3330	0.000	1	125.3330	0.000	1	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	117.7300	0.000	1	123.4860	66.263	2	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.2420	0.000	1	123.4860	66.263	2	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<4>}	C(C[5a]C[5a]2)(OH)(O)	123.7600	0.000	1	123.7600	0.000	1	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	128.3600	0.446	4	128.3600	0.199	4	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(OH)(O)	128.5640	0.000	1	128.5640	0.000	1	125.6066	8.234	18	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|N<3>,2|C<4>}	C(C[5a]C[5a]2)(OC)(O)	125.6830	0.000	1	125.4755	0.086	2	125.6048	2.764	5	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(OC)(O)	125.2680	0.000	1	125.4755	0.086	2	125.6048	2.764	5	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO){2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.2905	3.154	2	125.2905	9.950	2	125.6048	2.764	5	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.4920	0.000	1	126.4920	0.000	1	125.6048	2.764	5	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.1280	0.000	1	126.1280	0.000	1	123.9053	4.664	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	121.8150	0.000	1	121.8150	0.000	1	123.9053	4.664	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.7730	0.000	1	123.7730	0.000	1	123.9053	4.664	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NC[5a])(H)	126.6780	0.000	1	126.6780	0.000	1	126.2332	0.877	6	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NC[6a])(H)	125.6460	1.413	2	125.6460	1.996	2	126.2332	0.877	6	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CHN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NN)(H)	126.4763	0.814	3	126.4763	0.663	3	126.2332	0.877	6	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.7570	0.000	1	129.7570	0.000	1	129.7570	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.3970	0.000	1	126.3970	0.000	1	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.6240	1.088	2	122.6240	1.183	2	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.1890	0.000	1	122.7100	0.459	2	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|N<2>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.2310	0.000	1	122.7100	0.459	2	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO){1|C<2>,1|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<2>,1|N<3>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.6620	0.000	1	127.6620	0.000	1	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	123.1590	0.000	1	125.0473	1.572	6	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.6730	0.000	1	125.0473	1.572	6	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.6130	0.979	4	125.0473	1.572	6	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(OH)(O)	126.9100	0.000	1	126.9100	0.000	1	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)2(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)2(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.5010	0.000	1	126.5010	0.000	1	124.8873	3.543	14	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(I)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(I){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.5897	1.215	3	124.5897	1.476	3	124.5897	1.476	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C(C[5a]C[5a]2)(NN)(H)	130.4300	0.000	1	130.4300	0.000	1	130.4300	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H){3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.7770	0.000	1	126.7770	0.000	1	129.9572	4.586	4	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.9020	0.000	1	130.9020	0.000	1	129.9572	4.586	4	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.0750	0.502	2	131.0750	0.252	2	129.9572	4.586	4	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.4180	0.000	1	131.4180	0.000	1	132.4260	2.032	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	133.4340	0.000	1	133.4340	0.000	1	132.4260	2.032	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|O<1>,2|N<3>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	123.9270	0.000	1	123.9270	0.000	1	127.8310	7.814	7	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NN)(H)	126.7720	3.968	2	126.7720	15.747	2	127.8310	7.814	7	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	129.3365	1.237	4	129.3365	1.530	4	127.8310	7.814	7	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[5])(O)	127.9210	0.000	1	127.9210	0.000	1	127.9210	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<2>,1|C<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.4957	0.938	3	127.2852	0.574	6	129.0840	4.574	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.4490	0.045	2	127.2852	0.574	6	129.0840	4.574	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.3260	0.000	1	127.2852	0.574	6	129.0840	4.574	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.9865	0.759	8	130.9865	0.576	8	129.0840	4.574	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	126.8210	0.000	1	126.8210	0.000	1	129.0840	4.574	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(ONi)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(ONi)(O)	130.2880	0.000	1	130.2880	0.000	1	129.0840	4.574	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.7160	0.000	1	125.7160	0.000	1	129.0840	4.574	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO){2|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.8810	0.000	1	130.8810	0.000	1	134.3595	10.250	4	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO){2|Cl<1>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.6600	0.000	1	132.6600	0.000	1	134.3595	10.250	4	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(OP)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){2|H<1>}	C(C[5a]C[5a]N[5a])(OP)(O)	136.9485	1.535	2	136.9485	2.357	2	134.3595	10.250	4	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHN)	C[5a](C[5a]N[5a]C)2(Cl)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHN){1|C<4>}	C[5a](C[5a]N[5a]C)2(Cl){1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	133.6190	0.000	1	133.6190	0.000	1	133.6190	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[5])(H)	126.3850	0.000	1	126.3850	0.000	1	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[5a])(H)	126.3388	0.622	5	126.3388	0.387	5	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	127.8070	0.000	1	127.8070	0.000	1	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	121.8660	0.000	1	123.8745	8.068	2	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	125.8830	0.000	1	123.8745	8.068	2	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	125.6520	0.122	2	125.6520	0.015	2	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC)(H)	128.9434	0.955	7	128.8743	1.216	24	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC)(H)	129.3460	1.249	7	128.8743	1.216	24	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC)(H)	128.4958	1.059	10	128.8743	1.216	24	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[3x6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[3x6])(H)	130.4905	0.360	2	130.4905	0.130	2	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[5])(H)	128.7050	0.502	2	128.7050	0.252	2	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[5a])(H)	130.2977	1.682	3	130.2977	2.828	3	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	129.1484	1.562	5	129.0725	2.642	10	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	128.9966	1.868	5	129.0725	2.642	10	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	129.6032	1.541	14	129.2934	2.031	59	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	129.9343	1.797	17	129.2934	2.031	59	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	128.7494	0.832	28	129.2934	2.031	59	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	129.6863	1.079	4	129.6863	1.165	4	128.9129	2.838	115	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC)(O)	129.3430	0.000	1	129.3430	0.000	1	129.9510	0.739	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(O)	130.5590	0.000	1	130.5590	0.000	1	129.9510	0.739	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OB)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OB)(H)	127.8680	0.000	1	127.8680	0.000	1	128.5760	1.003	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OIr)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OIr)(H)	129.2840	0.000	1	129.2840	0.000	1	128.5760	1.003	2	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){2|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.6530	0.000	1	129.6530	0.000	1	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.8580	0.600	2	126.8580	0.360	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.4850	1.209	2	128.9675	3.583	4	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.4500	0.276	2	128.9675	3.583	4	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.6505	0.581	2	127.6505	0.337	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.4835	0.535	2	129.4835	0.287	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.9488	0.509	4	128.9488	0.259	4	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	128.0505	0.080	2	128.0505	0.006	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.6185	0.462	2	131.8893	1.079	6	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>,1|S<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.1140	0.000	1	131.8893	1.079	6	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.6617	1.297	3	131.8893	1.079	6	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.1830	0.000	1	131.1830	0.000	1	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|F<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.6340	0.013	2	131.6340	0.000	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.7020	0.576	3	131.4507	1.626	13	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.6960	0.553	2	131.4507	1.626	13	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.4201	1.402	8	131.4507	1.626	13	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC[5])(O)	131.4730	0.467	3	131.4730	0.218	3	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC[6])(O)	131.3980	0.000	1	131.7305	0.221	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC[6])(O)	132.0630	0.000	1	131.7305	0.221	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	130.8040	0.000	1	130.8040	0.000	1	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.6910	0.000	1	130.6247	0.654	3	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.1120	0.000	1	130.6247	0.654	3	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.0710	0.000	1	130.6247	0.654	3	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.7660	0.369	2	130.7660	0.136	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.4620	0.000	1	131.4620	0.000	1	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.1302	2.026	19	129.1302	4.104	19	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	129.2053	0.769	4	129.2053	0.592	4	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.5937	0.861	3	130.5937	0.742	3	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C(C[5a]C[5a]N[5a])(OH)(O)	129.8600	0.000	1	130.0035	0.041	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C(C[5a]C[5a]N[5a])(OH)(O)	130.1470	0.000	1	130.0035	0.041	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,3|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.7820	0.000	1	130.7820	0.000	1	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.8790	0.000	1	130.8790	0.000	1	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.1035	2.201	2	131.1035	4.845	2	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.1390	0.000	1	130.1390	0.000	1	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	133.6385	1.439	13	133.6385	2.071	13	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OSr)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(OSr)(O)	132.7290	0.000	1	132.7290	0.000	1	130.6094	4.456	98	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	C(C[5a]C[5a]N[5a])(NC)(O)	128.7600	0.000	1	128.7600	0.000	1	128.7600	0.000	1	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	127.7800	0.000	1	127.7800	0.000	1	128.2127	0.141	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	128.4550	0.000	1	128.4550	0.000	1	128.2127	0.141	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	128.4030	0.000	1	128.4030	0.000	1	128.2127	0.141	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	124.7940	0.000	1	127.8250	6.994	3	127.8250	6.994	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	129.3405	0.456	2	127.8250	6.994	3	127.8250	6.994	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.8030	0.000	1	128.8030	0.000	1	127.1957	2.779	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.4750	0.000	1	125.4750	0.000	1	127.1957	2.779	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC[5])(O)	127.3090	0.000	1	127.3090	0.000	1	127.1957	2.779	3	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<8>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	125.7970	2.388	3	125.7970	5.703	3	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	123.0100	0.000	1	123.0100	0.000	1	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	122.4990	0.000	1	122.4990	0.000	1	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	124.3460	0.000	1	123.3785	1.872	2	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	122.4110	0.000	1	123.3785	1.872	2	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	124.4785	0.886	2	124.4785	0.785	2	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC)(H)	123.3960	0.000	1	123.3960	0.000	1	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	125.2770	0.000	1	125.2770	0.000	1	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC)(H)	129.3780	0.000	1	128.6393	7.437	4	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC)(H)	130.2845	0.343	2	128.6393	7.437	4	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC)(H)	124.6100	0.000	1	128.6393	7.437	4	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NN)(H)	125.8090	0.945	2	125.8090	0.892	2	125.4978	6.745	17	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OCo)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(OCo)(H)	137.4030	0.737	5	137.4030	0.543	5	136.1593	3.894	8	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OCu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OCu)(H)	135.2800	0.000	1	135.2800	0.000	1	136.1593	3.894	8	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OPd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OPd)(H)	132.4120	0.000	1	132.4120	0.000	1	136.1593	3.894	8	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:H-1:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(ORu)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(ORu)(H)	134.5670	0.000	1	134.5670	0.000	1	136.1593	3.894	8	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.6035	1.268	2	124.6035	1.607	2	129.0607	23.384	6	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.6020	0.000	1	132.6020	0.000	1	129.0607	23.384	6	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){3|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.9030	0.000	1	125.9030	0.000	1	129.0607	23.384	6	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	130.4380	0.000	1	130.4380	0.000	1	129.0607	23.384	6	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(COO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OCu)(O)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|Cu<4>}	C(C[5a]C[5a]N[5a])(OCu)(O)	136.2140	0.000	1	136.2140	0.000	1	129.0607	23.384	6	127.6314	10.659	542	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C-2:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(O)	C(C[5a]C[5a,6a]C[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(O){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CN)2	122.6890	0.000	1	122.6890	0.000	1	122.6890	0.000	1	130.4422	30.702	6	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OCu)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OCu)2	127.2250	1.222	2	127.2250	1.493	2	127.2250	1.493	2	130.4422	30.702	6	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-2:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OZn)(OC)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OZn)(OC)	134.3670	0.478	2	134.3670	0.228	2	134.3670	0.228	2	130.4422	30.702	6	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-2:N-2:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(SPd)(NC)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(SPd)(NC)	136.7800	0.000	1	136.7800	0.000	1	136.7800	0.000	1	130.4422	30.702	6	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(NC[6a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[6a])(CCN)	125.3450	0.000	1	125.3450	0.000	1	125.3450	0.000	1	125.3450	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	130.7445	0.256	11	130.7445	0.066	11	130.7445	0.066	11	130.7445	0.066	11	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	124.5647	1.019	3	124.5647	1.039	3	124.5647	1.039	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.7000	0.000	1	127.7000	0.000	1	126.9395	1.157	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){4|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.1790	0.000	1	126.1790	0.000	1	126.9395	1.157	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	132.6220	0.000	1	132.5563	0.151	3	132.5563	0.151	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	132.5235	0.544	2	132.5563	0.151	3	132.5563	0.151	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)(CC[6a]O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(I)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)(CC[6a]O){4|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(I){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	122.4570	0.000	1	122.4570	0.000	1	122.4570	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	130.8900	0.000	1	130.8900	0.000	1	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	123.0020	0.000	1	123.0020	0.000	1	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	124.9580	3.400	2	124.9580	11.558	2	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5a]H)(H)	125.8960	0.870	2	125.8960	0.756	2	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CHN)(H)	122.8230	0.000	1	122.8230	0.000	1	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CN[5a]C)(H)	130.2360	0.000	1	130.2360	0.000	1	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	129.9590	0.000	1	129.9590	0.000	1	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	124.1567	3.113	3	124.1567	9.688	3	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	130.1380	0.000	1	130.1380	0.000	1	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	127.4380	1.276	2	127.4380	1.627	2	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6]H)(H)	122.2043	0.773	11	122.2043	0.597	11	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)	129.2750	1.904	2	129.2750	3.623	2	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	126.8770	0.000	1	126.8770	0.000	1	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	130.4700	0.000	1	130.4700	0.000	1	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(CHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CHH)(H)	121.4335	1.008	2	121.4335	1.015	2	124.9723	11.702	32	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	128.8810	0.000	1	128.8810	0.000	1	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	127.2290	0.000	1	127.2290	0.000	1	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	127.8180	1.185	6	127.8180	1.404	6	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	128.2370	0.000	1	128.2370	0.000	1	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	127.5440	0.000	1	127.5440	0.000	1	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	127.6820	0.000	1	127.6820	0.000	1	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	129.5730	0.000	1	129.5730	0.000	1	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	124.9460	0.000	1	124.9460	0.000	1	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	123.4370	0.000	1	126.3180	2.570	6	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	126.8942	0.850	5	126.3180	2.570	6	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(COO)(O)	129.4340	0.000	1	129.4340	0.000	1	127.4171	2.412	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	128.9520	0.013	2	128.2403	1.519	3	128.9570	1.960	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	126.8170	0.000	1	128.2403	1.519	3	128.9570	1.960	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)	130.0320	0.974	2	130.0320	0.949	2	128.9570	1.960	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])2(H)	129.7655	0.456	2	129.7655	0.208	2	129.5735	0.278	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])2(H)	129.3815	0.692	2	129.3815	0.479	2	129.5735	0.278	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	128.4270	0.000	1	128.4270	0.000	1	128.4270	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	129.1628	0.584	5	129.1628	0.341	5	128.9315	0.367	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	128.8910	0.928	2	128.8910	0.861	2	128.9315	0.367	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6,6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6,6]C[6,6]N[3x6])(H)	128.5730	0.460	3	128.5730	0.212	3	128.9315	0.367	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	131.5680	0.000	1	131.5680	0.000	1	130.4790	3.502	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	131.3720	0.000	1	131.3720	0.000	1	130.4790	3.502	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6])(H)	132.4900	0.000	1	132.4900	0.000	1	130.4790	3.502	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	128.4825	0.087	2	128.4825	0.008	2	130.4790	3.502	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6])(O)	128.3850	0.000	1	128.3850	0.000	1	128.3850	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	130.6575	0.018	2	130.6575	0.000	2	130.6575	0.000	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(O)	126.1830	0.000	1	126.1830	0.000	1	127.2398	1.145	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.9460	1.383	2	127.0622	1.126	6	127.2398	1.145	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.6202	0.677	4	127.0622	1.126	6	127.2398	1.145	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]C[6a])(O)	126.8080	0.000	1	126.8080	0.000	1	127.2398	1.145	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]N[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]N[6a])(O)	129.4660	0.000	1	129.4660	0.000	1	127.2398	1.145	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.8920	0.000	1	127.8920	0.000	1	127.2398	1.145	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.9430	0.000	1	126.9430	0.000	1	127.2398	1.145	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.2120	0.000	1	127.2120	0.000	1	127.2398	1.145	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(H)	128.2250	0.000	1	128.2250	0.000	1	130.9266	1.151	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NCuN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCuN)(H)	130.7760	0.000	1	130.7760	0.000	1	130.9266	1.151	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NHO)(H)	129.3360	0.000	1	129.3360	0.000	1	130.9266	1.151	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NNiN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NNiN)(H)	131.3400	0.227	4	131.3400	0.052	4	130.9266	1.151	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NPdN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NPdN)(H)	131.4844	0.323	5	131.4844	0.104	5	130.9266	1.151	12	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	126.1750	0.000	1	126.1750	0.000	1	127.3331	1.831	7	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	127.4687	0.368	3	127.4687	0.135	3	127.3331	1.831	7	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	127.0950	0.000	1	127.0950	0.000	1	127.3331	1.831	7	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	127.8280	2.961	2	127.8280	8.770	2	127.3331	1.831	7	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	125.7400	0.000	1	125.7400	0.000	1	125.7400	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	123.4000	0.000	1	123.4000	0.000	1	123.4000	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5,5a]H)(CC[6a]O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5,5a]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.0660	0.000	1	124.0660	0.000	1	124.0660	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	127.9230	0.000	1	127.9230	0.000	1	127.9230	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	123.5470	0.000	1	123.5470	0.000	1	123.5470	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.7770	0.000	1	124.7770	0.000	1	124.7770	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(CC[5x3,5x5,20x6]C)(C[5a]C[5a]2)(H)	129.1590	0.000	1	129.1590	0.000	1	129.1590	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5]C[5]S[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C(C[5]C[5]S[5])(C[5a]C[5a]2)(H)	128.9710	0.000	1	128.9710	0.000	1	128.9710	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]2)(CCC)(H)	124.9790	0.000	1	124.9790	0.000	1	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CCC)(H)	124.8100	0.000	1	124.8100	0.000	1	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	128.7150	0.561	2	128.7150	0.315	2	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(CC[5]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[5]N)(H)	136.9660	0.000	1	136.9660	0.000	1	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(CC[6]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[6]H)(H)	128.5360	0.000	1	128.5360	0.000	1	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	125.9717	0.465	7	125.9717	0.216	7	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[5a]H)(H)	125.7360	0.000	1	125.7360	0.000	1	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[6a]C)(H)	130.4010	0.000	1	130.4010	0.000	1	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[6a]H)(H)	126.5920	0.000	1	126.5920	0.000	1	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>}	C(C[5a]C[5a]2)(CC[6a]H)(H)	125.3865	0.339	2	125.3865	0.115	2	127.1125	8.464	18	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<4>}	C(C[5a]C[5a]2)(CCH)(O)	124.9212	0.436	6	124.9212	0.190	6	122.4263	6.050	19	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CCH)(O)	122.8582	0.271	4	122.8582	0.073	4	122.4263	6.050	19	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CCN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CCN)(O)	122.1430	0.000	1	122.1430	0.000	1	122.4263	6.050	19	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[6a]C)(O)	122.1770	0.000	1	122.1770	0.000	1	122.4263	6.050	19	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CN[5a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CN[5a]C)(O)	123.0630	0.000	1	123.0630	0.000	1	122.4263	6.050	19	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]2)(CCH)(O)	119.6262	2.100	6	119.6262	4.410	6	122.4263	6.050	19	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	123.6910	0.231	2	123.6910	0.053	2	123.6910	0.053	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C(C[5a]C[5a]2)2(O)	124.7600	0.000	1	124.7600	0.000	1	123.9375	0.450	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)2(O)	123.1390	0.000	1	123.1390	0.000	1	123.9375	0.450	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|I<1>}	C(C[5a]C[5a]2)2(O)	123.9255	0.189	2	123.9255	0.036	2	123.9375	0.450	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.0560	0.000	1	123.0650	2.036	2	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.0740	0.000	1	123.0650	2.036	2	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]F)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|F<1>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]F)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.9545	0.255	2	127.9545	0.065	2	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.3140	0.000	1	125.4810	1.171	3	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.0645	0.547	2	125.4810	1.171	3	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>,1|S<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	129.2230	0.000	1	129.2230	0.000	1	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	132.8530	0.339	2	132.8530	0.115	2	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.9430	0.000	1	130.9430	0.000	1	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	132.1810	0.000	1	132.1810	0.000	1	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.1953	0.592	6	126.1953	0.351	6	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|S<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.6515	0.067	2	127.6515	0.005	2	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.7080	0.000	1	122.7080	0.000	1	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.0850	0.000	1	125.0850	0.000	1	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.6630	0.000	1	122.6630	0.000	1	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.9190	0.000	1	124.9190	0.000	1	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.1570	0.000	1	124.1570	0.000	1	126.7417	9.094	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(NC[6a]Pd)(H)	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(CHN){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Pd<4>}	C(C[5a]C[5a]2)(NC[6a]Pd)(H)	129.1830	0.157	2	129.1830	0.025	2	129.1830	0.025	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	128.3390	0.361	2	128.3390	0.130	2	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(NCC)(O)	125.6540	4.036	2	125.6540	16.291	2	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	130.1890	0.000	1	130.1890	0.000	1	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	125.1780	0.000	1	125.1780	0.000	1	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(NHN)(O)	122.9810	0.000	1	122.9810	0.000	1	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	122.2300	0.000	1	122.2300	0.000	1	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(NCC)(O)	122.7829	0.578	11	122.7829	0.334	11	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|O<2>,2|C<3>}	C(C[5a]C[5a]2)(NCC)(O)	123.1322	0.295	4	123.1322	0.087	4	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|O<2>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(NCC)(O)	122.8670	0.000	1	122.8670	0.000	1	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(NHH)(O)	128.7020	0.000	1	128.7020	0.000	1	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Se<2>}	C(C[5a]C[5a]2)(NCH)(O)	126.0960	0.000	1	126.0960	0.000	1	124.2065	6.120	26	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(NCH)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C(C[5a]C[5a]2)(NCH)(S)	126.3060	0.000	1	126.3060	0.000	1	124.1657	10.664	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(NC[6a]C)(S)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C(C[5a]C[5a]2)(NC[6a]C)(S)	125.7840	0.000	1	125.7840	0.000	1	124.1657	10.664	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NCC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(NCC)(S)	120.4070	0.000	1	120.4070	0.000	1	124.1657	10.664	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	127.7890	0.000	1	127.7890	0.000	1	127.7890	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:P-3:O-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(PC[6a]C)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(PC[6a]C)(O)	118.2835	0.350	2	118.2835	0.123	2	118.2835	0.123	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[6]C[5,6]C[6])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[6]C[5,6]C[6])(C[5a]C[5a]2)(O)	123.0650	0.000	1	123.0650	0.000	1	123.0650	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(O)	122.1880	0.000	1	122.1880	0.000	1	123.3110	2.522	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(O)	124.4340	0.000	1	124.4340	0.000	1	123.3110	2.522	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(Cl)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(Cl){1|C<4>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	130.0350	0.000	1	130.0350	0.000	1	130.0350	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CCC)(H)	129.3050	0.000	1	129.3050	0.000	1	129.3050	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.4705	0.897	2	125.4705	0.805	2	125.9922	11.404	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.4850	0.000	1	123.4850	0.000	1	125.9922	11.404	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.0075	0.220	2	127.0075	0.048	2	125.9922	11.404	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.8310	0.000	1	128.8310	0.000	1	125.9922	11.404	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	118.9310	0.000	1	121.4210	12.400	2	125.9922	11.404	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.9110	0.000	1	121.4210	12.400	2	125.9922	11.404	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]H)2(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)2(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	129.9040	0.198	2	129.9040	0.039	2	125.9922	11.404	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(NHH)(O)	121.4470	0.000	1	121.4470	0.000	1	125.0103	12.325	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<4>}	C(C[5a]C[5a]2)(NCH)(O)	128.4660	0.000	1	128.4660	0.000	1	125.0103	12.325	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>,1|O<1>}	C(C[5a]C[5a]2)(NHN)(O)	125.1180	0.000	1	125.1180	0.000	1	125.0103	12.325	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(O)	129.0040	0.000	1	129.0040	0.000	1	129.0040	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[5a]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[5a]O){2|C<3>,2|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	123.2650	0.000	1	123.2650	0.000	1	123.2650	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[6a]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[6a]O){2|C<3>,2|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.3500	0.000	1	125.3500	0.000	1	125.3500	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(CCH)(H)	126.4820	0.000	1	126.4820	0.000	1	126.4820	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.1820	0.000	1	127.1820	0.000	1	127.1820	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	124.6740	0.477	2	124.6740	0.227	2	124.6740	0.227	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCH)(O)	131.0050	0.000	1	131.0050	0.000	1	131.0050	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	130.7990	1.102	4	130.7990	1.215	4	130.7990	1.215	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	126.3613	2.361	6	126.3613	5.576	6	126.3443	4.649	7	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)2(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]H)2(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	126.2420	0.000	1	126.2420	0.000	1	126.3443	4.649	7	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.3780	0.000	1	126.3780	0.000	1	125.9984	0.789	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|O<2>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.6403	1.036	3	125.6403	1.072	3	125.9984	0.789	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.6930	0.000	1	126.6930	0.000	1	125.9984	0.789	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(NC[6a]O)(H)	130.3390	0.000	2	130.3390	0.000	2	130.3390	0.000	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|N<3>,3|C<3>}	C(C[5a]C[5a]2)(NCC)(O)	125.7810	0.000	1	125.7810	0.000	1	124.3503	6.634	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|N<3>,3|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	122.5490	0.000	1	122.5490	0.000	1	124.3503	6.634	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	127.2320	0.000	1	127.2320	0.000	1	124.3503	6.634	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]2)(NHN)(O)	121.8390	0.000	1	121.8390	0.000	1	124.3503	6.634	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.7188	3.953	4	126.7188	15.629	4	126.7188	15.629	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	125.3088	0.764	4	125.3088	0.584	4	125.7630	1.470	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(NHN)(O)	127.5800	0.000	1	127.5800	0.000	1	125.7630	1.470	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	129.7770	0.000	1	129.7770	0.000	1	129.7770	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	132.6350	0.000	1	132.6350	0.000	1	129.4785	6.932	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.1250	0.000	1	125.1250	0.000	1	129.4785	6.932	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	131.2390	0.000	1	131.2390	0.000	1	129.4785	6.932	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	128.9840	1.404	2	128.9840	1.972	2	129.4785	6.932	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.9040	0.000	1	129.9040	0.000	1	129.4785	6.932	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(O)	128.5010	0.144	2	128.5010	0.021	2	127.7803	1.568	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	126.3390	0.000	1	126.3390	0.000	1	127.7803	1.568	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	133.4540	0.000	1	133.4540	0.000	1	129.1923	13.656	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	127.0615	0.262	2	127.0615	0.069	2	129.1923	13.656	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	134.1520	0.000	1	134.1520	0.000	1	128.3450	15.174	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	126.4093	0.529	3	126.4093	0.280	3	128.3450	15.174	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	127.4590	0.000	1	127.4590	0.000	1	131.8569	7.405	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	135.4865	0.551	2	135.4865	0.303	2	131.8569	7.405	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	135.3790	0.000	1	135.3790	0.000	1	131.8569	7.405	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	132.0361	0.888	10	132.0361	0.789	10	131.8569	7.405	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	127.7690	3.439	2	127.7690	11.829	2	131.8569	7.405	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	132.7053	0.256	3	132.7053	0.066	3	132.7053	0.066	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	128.7530	0.000	1	128.7530	0.000	1	126.4410	4.507	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Pd)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Pd)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.6400	0.000	1	127.6400	0.000	1	126.4410	4.507	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	124.6855	0.757	2	124.6855	0.574	2	126.4410	4.507	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	126.0670	0.122	2	126.0670	0.015	2	126.0670	0.015	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O){2|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	131.3135	0.230	2	131.3135	0.053	2	133.4323	13.495	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	137.6700	0.000	1	137.6700	0.000	1	133.4323	13.495	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	135.5752	0.900	5	135.5752	0.811	5	135.5752	0.811	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(Cl)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(Cl){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	125.9990	0.000	1	125.9990	0.000	1	125.9990	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Cl)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Cl){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	127.4580	0.000	1	127.4580	0.000	1	129.6445	9.562	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CNO)	C[5a](C[5a]N[5a]C)2(Cl)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)2(Cl){1|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(O)	131.8310	0.000	1	131.8310	0.000	1	129.6445	9.562	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(H)	133.0440	0.000	1	133.0440	0.000	1	129.4605	5.783	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	128.2660	0.338	3	128.2660	0.114	3	129.4605	5.783	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	132.8207	0.753	3	132.8207	0.568	3	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	129.7170	0.000	1	130.3840	0.890	2	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	131.0510	0.000	1	130.3840	0.890	2	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCN)(H)	130.9990	0.000	1	130.9990	0.000	1	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	130.4160	0.000	1	130.4160	0.000	1	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	134.7870	0.000	1	134.7870	0.000	1	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	129.0950	0.000	1	129.0950	0.000	1	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	128.6890	0.000	1	128.2055	0.468	2	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	127.7220	0.000	1	128.2055	0.468	2	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	130.9645	1.448	8	130.9645	2.098	8	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	133.9805	0.531	2	133.9805	0.282	2	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	134.9390	0.000	1	134.9390	0.000	1	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C(C[5a]C[5a]N[5a])(CHN)(H)	128.1220	0.000	1	128.1220	0.000	1	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	134.0090	0.000	1	134.0090	0.000	1	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	133.1990	0.000	1	133.1990	0.000	1	131.4754	4.663	25	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(O)	132.2876	0.622	5	132.2876	0.386	5	132.1425	0.435	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	131.4170	0.000	1	131.4170	0.000	1	132.1425	0.435	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:Br-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	129.1970	0.000	1	129.1970	0.000	1	128.2917	1.529	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:Br-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	127.8390	1.352	2	127.8390	1.828	2	128.2917	1.529	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.6488	0.683	4	127.6488	0.466	4	127.9807	7.416	42	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.2340	2.034	2	127.2340	4.136	2	127.9807	7.416	42	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	133.1200	0.561	2	133.1200	0.315	2	127.9807	7.416	42	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.5266	2.583	32	127.5978	6.630	33	127.9807	7.416	42	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	129.8760	0.000	1	127.5978	6.630	33	127.9807	7.416	42	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	133.1590	0.000	1	133.1590	0.000	1	127.9807	7.416	42	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(O)	123.4740	0.000	1	123.4740	0.000	1	123.4740	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	132.2620	0.000	1	132.2620	0.000	1	125.8967	7.252	8	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	125.3560	0.000	1	125.3560	0.000	1	125.8967	7.252	8	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	125.9045	0.838	2	125.9045	0.702	2	125.8967	7.252	8	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|V<5>}	C(C[5a]C[5a]N[5a])2(H)	124.4368	0.493	4	124.4368	0.243	4	125.8967	7.252	8	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(O)	125.5585	0.862	2	125.5585	0.743	2	125.5585	0.743	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	133.2510	4.057	5	133.2510	16.458	5	133.2510	16.458	5	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	129.2990	0.000	1	127.7831	0.944	10	130.7965	8.403	28	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	127.6147	0.862	9	127.7831	0.944	10	130.7965	8.403	28	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	133.1695	0.008	2	133.1695	0.000	2	130.7965	8.403	28	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|C<3>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.1815	0.640	2	128.1815	0.410	2	130.7965	8.403	28	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	132.5961	1.621	10	132.6546	2.217	12	130.7965	8.403	28	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	132.9470	0.721	2	132.6546	2.217	12	130.7965	8.403	28	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O){1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	134.9565	1.343	2	134.9565	1.803	2	130.7965	8.403	28	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	134.3850	0.000	1	134.3850	0.000	1	127.1112	7.463	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	126.3888	0.721	4	126.3888	0.519	4	127.1112	7.463	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCdC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NCdC)(H)	124.3030	0.000	1	124.3030	0.000	1	127.1112	7.463	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NPdN)(H)	127.8580	0.000	1	127.8580	0.000	1	127.1112	7.463	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NPtC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NPtC)(H)	126.0920	0.000	1	126.0920	0.000	1	127.1112	7.463	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	126.4595	0.527	2	126.4595	0.278	2	127.1112	7.463	10	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	128.6710	0.000	1	128.6997	0.282	3	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(O)	128.7140	0.750	2	128.6997	0.282	3	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<4>}	C(C[5a]C[5a]N[5a])(NHH)(O)	128.0810	0.000	1	128.0810	0.000	1	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	129.1642	0.560	5	129.1642	0.314	5	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	130.3075	0.963	4	130.3075	0.928	4	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	129.1630	0.000	1	129.1630	0.000	1	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	128.7990	0.000	1	128.7990	0.000	1	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	129.1072	0.593	4	129.1072	0.352	4	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	130.1595	0.501	2	130.1595	0.251	2	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	129.7385	0.190	2	129.7385	0.036	2	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	129.3820	0.854	3	129.3820	0.730	3	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	136.5110	0.000	1	136.5110	0.000	1	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	133.3260	0.075	2	131.9588	4.723	8	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	131.5030	2.369	6	131.9588	4.723	8	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	132.2267	1.748	7	132.2267	3.056	7	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(O)	131.2850	0.000	1	131.2850	0.000	1	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	132.8255	0.589	2	132.8255	0.347	2	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	127.8275	2.876	4	127.8275	8.273	4	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	134.3490	0.000	1	134.3490	0.000	1	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	138.4610	0.000	1	137.9568	0.251	5	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	137.8308	0.478	4	137.9568	0.251	5	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	133.0635	0.397	2	133.0635	0.157	2	131.2252	9.239	57	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHH)(S)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(S)	131.5940	0.000	1	131.5940	0.000	1	131.5940	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	132.8253	0.296	3	132.8253	0.088	3	132.8253	0.088	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	123.5465	0.043	2	123.5465	0.002	2	123.5465	0.002	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	126.9520	0.000	1	126.9520	0.000	1	126.9520	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	130.5690	0.000	1	130.5690	0.000	1	130.5690	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	N[5]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	127.5925	0.967	2	127.5925	0.934	2	127.5925	0.934	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H){1|C<4>,1|S<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O){1|H<1>,1|S<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	122.5100	0.771	3	122.5100	0.595	3	122.5100	0.595	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(H)	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(H){2|C<4>}	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	133.5625	0.459	2	133.5625	0.211	2	133.2150	0.468	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(H)	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(H){1|C<3>,1|C<4>}	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	132.5200	0.000	1	132.5200	0.000	1	133.2150	0.468	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H)	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O)	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O){1|C<3>,1|N<2>}	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(H)	124.1440	0.000	1	124.1440	0.000	1	124.1440	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	132.4020	1.525	2	132.4020	2.324	2	129.0180	35.516	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Br)	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CHN)(H)	122.2500	0.000	1	122.2500	0.000	1	129.0180	35.516	3	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	128.7252	0.841	12	128.7252	0.707	12	128.7903	0.777	21	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(CCH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CCH)(H)	128.6085	0.640	2	128.6085	0.410	2	128.7903	0.777	21	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	128.9110	0.000	1	128.9110	0.000	1	128.7903	0.777	21	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	128.3555	0.681	4	128.3555	0.464	4	128.7903	0.777	21	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(CC[6a]N[5])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]N[5])(H)	130.9620	0.000	1	130.9620	0.000	1	128.7903	0.777	21	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CHN)(H)	129.3820	0.000	1	129.3820	0.000	1	128.7903	0.777	21	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	125.8185	1.016	2	125.8185	1.032	2	127.7332	2.873	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	128.4130	0.840	3	128.4130	0.706	3	127.7332	2.873	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	129.5230	0.000	1	129.5230	0.000	1	127.7332	2.873	6	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	132.3110	0.000	1	132.3110	0.000	1	131.3125	1.994	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(H)	130.3140	0.000	1	130.3140	0.000	1	131.3125	1.994	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	122.5920	0.000	1	122.5920	0.000	1	122.5920	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|Br<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	122.1340	0.000	1	122.1340	0.000	1	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.8470	1.151	2	123.8470	1.325	2	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]O)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]O)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.8075	0.306	2	123.8075	0.094	2	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.9840	0.000	1	127.8537	6.787	7	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.4710	0.000	1	127.8537	6.787	7	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.3617	1.036	3	127.8537	6.787	7	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.2180	0.634	2	127.8537	6.787	7	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(H){4|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.7333	0.717	3	129.7333	0.513	3	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	130.8090	0.000	1	130.8090	0.000	1	127.0267	9.942	16	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	125.3630	0.824	2	125.3630	0.680	2	125.3630	0.680	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(H)	134.2450	0.000	1	134.2450	0.000	1	134.2450	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]C)(O)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]C)(O){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	130.7050	0.000	1	130.7050	0.000	1	130.7050	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	127.5730	4.127	2	127.5730	17.029	2	127.5730	17.029	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Cl<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	125.5500	0.000	1	125.5500	0.000	1	125.5500	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.7435	1.480	2	128.7435	2.190	2	128.7435	2.190	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NAlC)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Al<5>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NAlC)(H)	133.0945	0.120	2	133.0945	0.014	2	132.7953	1.921	9	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	133.0335	0.289	4	133.0335	0.083	4	132.7953	1.921	9	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a]Cu)(C[5a]C[5a,6a]H)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a,6a]Cu)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	129.3340	0.000	1	129.3340	0.000	1	132.7953	1.921	9	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	133.7505	0.943	2	133.7505	0.888	2	132.7953	1.921	9	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	126.1730	0.000	1	126.1730	0.000	1	126.1730	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	125.9815	0.941	2	125.9815	0.886	2	128.4323	4.517	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	124.5230	0.000	1	124.5230	0.000	1	128.4323	4.517	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.5590	0.393	2	129.5590	0.155	2	128.4323	4.517	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.7250	0.016	2	129.7250	0.000	2	128.4323	4.517	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	129.1750	1.837	2	129.1750	3.375	2	128.4323	4.517	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	128.5547	1.783	4	128.5547	3.180	4	128.4323	4.517	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	131.9750	0.000	1	131.9750	0.000	1	128.4323	4.517	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CCH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Cu<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.8860	0.000	1	126.8860	0.000	1	128.4323	4.517	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.7865	0.422	2	123.7865	0.178	2	124.5601	1.334	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.8330	0.000	1	123.8330	0.000	1	124.5601	1.334	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(H)	125.5175	0.774	6	125.5175	0.600	6	124.5601	1.334	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5,5]P[5])(H)	122.9280	0.498	2	122.9280	0.248	2	124.5601	1.334	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.4190	0.000	1	125.4190	0.000	1	124.5601	1.334	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	124.2050	0.889	3	124.2050	0.790	3	124.5601	1.334	15	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]Br)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(Br)	125.7375	0.108	2	125.7375	0.012	2	126.3380	0.777	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Br)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(Br)	125.9360	0.935	10	125.9360	0.873	10	126.3380	0.777	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]Br)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(Br)	127.3300	0.246	4	127.3300	0.060	4	126.3380	0.777	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]Br)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(Br)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(Br)	126.6515	0.125	4	126.6515	0.016	4	126.3380	0.777	20	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Cl)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(Cl)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Cl){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(Cl)	125.0190	0.137	2	125.0190	0.019	2	125.0190	0.019	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.0960	1.009	21	124.0960	1.019	21	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.9091	0.737	34	124.9091	0.543	34	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.9520	0.952	2	124.9520	0.906	2	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	123.7659	1.209	30	124.2331	3.006	34	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	127.7373	0.605	4	124.2331	3.006	34	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.9668	1.139	22	126.1204	2.707	38	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	127.7067	0.474	16	126.1204	2.707	38	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(H)	124.7567	0.527	4	124.7567	0.278	4	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.5632	0.467	10	124.5632	0.218	10	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.6000	0.000	1	125.6000	0.000	1	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.1922	0.993	56	125.6213	2.396	99	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.9481	1.969	37	125.6213	2.396	99	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	127.6107	0.769	6	125.6213	2.396	99	125.2103	2.443	243	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:O-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	126.5710	0.000	1	126.5710	0.000	1	127.0065	0.379	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:O-1:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	127.4420	0.000	1	127.4420	0.000	1	127.0065	0.379	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	129.1640	0.000	1	129.1640	0.000	1	129.0482	0.055	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.9650	0.369	2	128.9650	0.136	2	129.0482	0.055	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	129.0990	0.000	1	129.0990	0.000	1	129.0482	0.055	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NAlC)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NAlC)(H)	135.3115	0.346	4	135.6812	0.779	6	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NAlC)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NAlC)(H)	136.4205	1.377	2	135.6812	0.779	6	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	134.9200	0.000	1	134.8319	0.283	11	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	134.8231	0.560	10	134.8319	0.283	11	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NAuC)(H)	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NAuC)(H)	135.0842	1.321	8	135.0842	1.745	8	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	138.5463	0.616	6	136.9527	5.422	21	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	138.1260	0.305	2	136.9527	5.422	21	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	138.5803	0.533	4	136.9527	5.422	21	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	134.2162	1.909	6	136.9527	5.422	21	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Co)(H)	136.2863	2.503	3	136.9527	5.422	21	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCoC)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCoC)(H)	137.2290	0.641	2	137.2290	0.410	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Cr)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<8>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Cr)(H)	132.9247	1.248	3	134.4980	2.301	9	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Cr)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Cr)(H)	135.2847	0.912	6	134.4980	2.301	9	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCrC)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(NCrC)(H)	132.5440	0.000	1	133.8630	3.480	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCrC)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCrC)(H)	135.1820	0.000	1	133.8630	3.480	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	132.6637	0.568	4	134.3381	13.992	24	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	137.4843	0.988	12	134.3381	13.992	24	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	129.9017	0.970	4	134.3381	13.992	24	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	124.8840	0.000	1	134.3381	13.992	24	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Cu)(H)	133.0523	1.452	3	134.3381	13.992	24	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCuC)(H)	125.2440	1.137	2	130.9535	43.905	4	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCuC)(H)	136.6630	0.165	2	130.9535	43.905	4	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Eu)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Eu)(H)	C[5a](N[5a]C[5a]Eu)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Eu<7>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Eu)(H)	129.8020	0.141	2	129.8020	0.020	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	123.7865	0.145	2	123.7865	0.021	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	123.0080	1.018	2	123.0080	1.037	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(H)	127.5680	3.397	2	127.5680	11.539	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6]Fe)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6]Fe)(H)	134.3690	0.000	1	134.3690	0.000	1	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	124.2405	0.561	2	123.3817	1.331	4	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	122.5230	0.854	2	123.3817	1.331	4	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Fe)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Fe)(H)	132.7620	0.000	1	132.7620	0.000	1	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	123.5710	0.257	2	123.5710	0.066	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NFeC)(H)	131.6295	0.194	4	133.4057	2.900	10	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NFeC)(H)	134.5898	0.995	6	133.4057	2.900	10	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	136.1550	0.000	1	136.1550	0.000	1	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NLiC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NLiC)(H)	127.3620	0.000	1	127.7180	0.120	3	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NLiC)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NLiC)(H)	127.8960	0.225	2	127.7180	0.120	3	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[3x6]Mg)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[3x6]Mg)(H)	128.8300	0.206	2	128.8300	0.043	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	129.9710	0.000	1	130.8280	0.449	5	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	131.0422	0.541	4	130.8280	0.449	5	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NMgC)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NMgC)(H)	130.1015	0.452	2	130.2962	0.975	8	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NMgC)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NMgC)(H)	130.3612	1.142	6	130.2962	0.975	8	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	124.8315	0.419	2	124.8315	0.176	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Mo)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHN){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Mo<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Mo)(H)	133.2265	0.636	2	133.2265	0.404	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	133.4758	1.273	5	134.2972	2.954	12	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	132.5850	0.642	2	134.2972	2.954	12	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(H)	135.8036	1.121	5	134.2972	2.954	12	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NNiC)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NNiC)(H)	134.6463	0.842	10	135.2571	1.500	15	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NNiC)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NNiC)(H)	136.4786	0.926	5	135.2571	1.500	15	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6]Pd)(H)	137.5580	0.286	2	137.5580	0.082	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	137.5948	1.335	16	136.6203	3.189	24	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	134.6714	0.386	8	136.6203	3.189	24	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(H)	135.4522	0.668	5	135.4522	0.446	5	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NRuC)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C(C[5a]C[5a]N[5a])(NRuC)(H)	136.0580	0.000	1	136.0580	0.000	1	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Sm)(H)	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sm<7>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Sm)(H)	130.3160	0.151	2	130.3160	0.023	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Sn)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Sn)(H)	132.3880	0.348	2	132.6827	0.321	3	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Sn)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Sn)(H)	133.2720	0.000	1	132.6827	0.321	3	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NSnC)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NSnC)(H)	134.6750	1.307	2	134.6750	1.708	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Sr)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NSrC)(H)	C[5a](N[5a]C[5a]Sr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sr<7>,1|C<3>}	C(C[5a]C[5a]N[5a])(NSrC)(H)	129.3510	0.339	2	129.3510	0.115	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(H)	124.0670	0.000	1	124.0670	0.000	1	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Zn)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Zn)(H)	130.1915	0.824	2	130.1915	0.679	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NZnC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NZnC)(H)	133.4610	0.000	1	132.2928	0.851	4	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NZnC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(NZnC)(H)	131.5720	0.274	2	132.2928	0.851	4	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NZnC)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NZnC)(H)	132.5660	0.000	1	132.2928	0.851	4	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCoC)(H)	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|Co<6>}	C(C[5a]C[5a]N[5a])(NCoC)(H)	135.2265	0.500	2	135.2265	0.250	2	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|Fe<6>}	C(C[5a]C[5a]N[5a])(NFeC)(H)	136.9990	0.562	4	136.9990	0.316	4	133.7366	15.224	217	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(O)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Co)(O)	134.1030	0.580	2	134.1030	0.336	2	133.0108	3.658	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	131.9185	2.422	2	131.9185	5.865	2	133.0108	3.658	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	125.8610	0.000	1	125.8610	0.000	1	124.1945	5.554	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	122.5280	0.000	1	122.5280	0.000	1	124.1945	5.554	2	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	127.4900	0.000	1	127.4900	0.000	1	127.4900	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:H-1:	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)(H)	C(C[5a]C[5a]N[5a])(NFeC)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(NFeC)(H)	133.2810	0.000	1	133.2810	0.000	1	133.2810	0.000	1	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H){1|C<3>,1|S<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<3>,1|S<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)	120.9580	0.000	1	123.2340	3.150	4	123.2340	3.150	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]O)(CC[6]H){1|C<3>,1|S<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<4>,1|S<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(H)	123.9927	1.128	3	123.2340	3.150	4	123.2340	3.150	4	128.5047	19.043	1146	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	C(C[5a]C[5a,6]C[5a])(CCC)(CN)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C(C[5a]C[5a,6]C[5a])(CCC)(CN)	127.1630	0.000	1	127.1630	0.000	1	127.1630	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCC)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(CCC)(CN)	127.0010	0.000	1	127.0010	0.000	1	127.0010	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	127.5870	0.000	1	126.4405	2.629	2	126.4405	2.629	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(OC)	125.2940	0.000	1	126.4405	2.629	2	126.4405	2.629	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	124.8400	0.000	1	124.8400	0.000	1	124.8400	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	125.2620	0.000	1	125.2620	0.000	1	125.2620	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[6a]H)(CN)	125.4445	0.562	2	125.4445	0.316	2	125.4445	0.316	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	123.0570	0.027	2	123.0570	0.001	2	123.3064	0.537	5	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CC[5a]S)(SPd)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CC[5a]S)(SPd)	122.3510	0.000	1	122.3510	0.000	1	123.3064	0.537	5	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:S-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[5a]S)(SNi)	124.0335	0.230	2	124.0335	0.053	2	123.3064	0.537	5	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|N<2>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)	125.4120	0.000	1	125.4120	0.000	1	125.4120	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	126.0280	0.000	1	126.0400	0.000	2	126.0400	0.000	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	126.0520	0.000	1	126.0400	0.000	2	126.0400	0.000	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:N-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	126.7220	0.658	54	126.7220	0.433	54	126.7220	0.433	54	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:N-2:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(NHH)(NN)	129.2160	0.000	1	129.2160	0.000	1	129.2160	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]N){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	125.8130	0.178	2	125.8130	0.032	2	125.8130	0.032	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|H<1>,3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	125.1485	0.428	2	125.1485	0.183	2	125.7501	3.966	7	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	127.6470	0.456	3	127.6470	0.208	3	125.7501	3.966	7	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	122.6090	0.000	1	123.5065	1.611	2	125.7501	3.966	7	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	124.4040	0.000	1	123.5065	1.611	2	125.7501	3.966	7	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CCO)	C[5a](C[5a]N[5a]C)2(Cl)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CCO){1|C<4>}	C[5a](C[5a]N[5a]C)2(Cl){1|C<4>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	129.7660	0.574	2	129.7660	0.330	2	129.7660	0.330	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:N-3:O-2:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Cl)	C(C[5a]C[5a]N[5a])(NCH)(OCo)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Cl){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(OCo)	132.7850	0.000	1	132.7850	0.000	1	132.7850	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(CN)	128.2445	0.883	2	128.2445	0.780	2	128.2445	0.780	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO){1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	130.7130	0.000	1	130.7130	0.000	1	130.7130	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	125.8635	0.634	8	125.8635	0.402	8	126.5255	3.256	11	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(CN)	128.2910	2.906	3	128.2910	8.446	3	126.5255	3.256	11	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(NC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(NC[6a])	130.2310	0.964	4	130.2310	0.930	4	130.2310	0.930	4	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(ORe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(ORe)	133.6920	0.000	1	133.6920	0.000	1	133.6920	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(SCo)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(SCo)	132.4467	0.186	3	132.4467	0.035	3	131.6938	1.809	5	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(SHg)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(SHg)	130.5645	1.708	2	130.5645	2.916	2	131.6938	1.809	5	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	132.8550	0.740	2	132.8550	0.547	2	132.8550	0.547	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5])	130.6300	0.000	1	130.6300	0.000	1	130.6300	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(OFe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(OFe)	129.0850	0.000	1	129.0850	0.000	1	129.0850	0.000	1	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CC)	124.9969	0.438	15	125.2023	0.327	19	125.2023	0.327	19	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CC)	125.9725	0.255	4	125.2023	0.327	19	125.2023	0.327	19	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NN)	124.3730	1.036	8	124.3730	1.074	8	125.1592	2.997	14	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(NC)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(NC)	127.8995	1.514	2	127.8995	2.292	2	125.1592	2.997	14	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(NN)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NN)	124.8980	1.532	2	124.8980	2.346	2	125.1592	2.997	14	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(NO)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NO)	125.8250	2.413	2	125.8250	5.821	2	125.1592	2.997	14	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(OH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(OH)	123.9430	0.330	2	123.9430	0.109	2	127.6183	40.579	3	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(ORe)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(ORe)	134.9690	0.000	1	134.9690	0.000	1	127.6183	40.579	3	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(SCo)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(SCo)	132.7640	1.672	3	132.7640	2.797	3	129.0411	13.866	9	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a](N[5a]C[5a]Hg)(C[5a]C[5a]H)(CC[5a]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(SHg)	C[5a](N[5a]C[5a]Hg)(C[5a]C[5a]H)(CC[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(SHg)	130.5945	0.992	2	130.5945	0.984	2	129.0411	13.866	9	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(SC[6a])	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]S){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(SC[6a])	124.3495	0.081	2	124.3495	0.007	2	129.0411	13.866	9	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(SC)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(SC)	126.5950	1.396	2	126.5950	1.948	2	129.0411	13.866	9	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5a])	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5a])	126.8510	0.000	1	126.8510	0.000	1	129.8855	3.750	8	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<3>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)	129.6290	0.115	2	130.3190	2.621	7	129.8855	3.750	8	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)	130.5950	1.896	5	130.3190	2.621	7	129.8855	3.750	8	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-2:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OCu)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OCu)	139.6720	0.000	1	139.6720	0.000	1	140.2000	0.558	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(ONi)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(ONi)	140.7280	0.000	1	140.7280	0.000	1	140.2000	0.558	2	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-2:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(OCu)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(OCu)	137.7035	0.754	4	137.7035	0.568	4	137.7035	0.568	4	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CNS)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(SNi)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(SNi)	137.1530	0.465	2	137.1530	0.216	2	136.9297	0.258	3	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-2:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(SPd)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(SPd)	136.4830	0.000	1	136.4830	0.000	1	136.9297	0.258	3	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-2:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CN[5]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(OFe)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CN[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(OFe)	137.7187	0.329	6	137.7187	0.109	6	137.7187	0.109	6	127.9254	15.027	179	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	129.8380	0.566	2	129.4410	5.464	7	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Ir<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ir<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	133.7410	0.000	1	129.4410	5.464	7	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	129.3520	1.164	2	129.4410	5.464	7	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	126.9830	0.455	2	129.4410	5.464	7	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	125.4857	2.033	4	125.4857	4.132	4	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	129.8510	0.000	1	129.8510	0.000	1	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|O<2>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	129.5110	2.273	2	128.2550	7.315	3	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|Zn<5>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<5>,1|O<2>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	125.7430	0.000	1	128.2550	7.315	3	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|O<2>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	127.6675	0.552	2	127.6675	0.305	2	128.1165	6.472	17	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	127.6643	2.013	3	127.6643	4.052	3	125.7972	5.847	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	123.7430	0.068	2	123.7430	0.005	2	125.7972	5.847	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	124.3040	0.000	1	124.3040	0.000	1	125.7972	5.847	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	130.1590	0.000	1	130.1590	0.000	1	126.8297	11.833	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Ir<4>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	120.3660	0.000	1	120.3660	0.000	1	126.8297	11.833	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	128.5100	0.337	2	128.5100	0.113	2	126.8297	11.833	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	126.7165	0.719	2	126.7165	0.517	2	126.8297	11.833	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.1645	1.292	2	129.1645	1.669	2	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.5855	0.432	2	127.5855	0.187	2	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	127.7611	3.557	8	127.7611	12.650	8	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	127.1820	0.968	8	127.4256	0.993	10	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	128.4000	0.072	2	127.4256	0.993	10	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	128.4780	1.508	2	128.6359	1.983	13	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	128.3861	1.484	9	128.6359	1.983	13	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	129.9180	0.069	2	128.6359	1.983	13	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.9797	2.894	125	129.0449	8.137	133	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.3760	1.121	2	129.0449	8.137	133	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.0935	0.721	2	129.0449	8.137	133	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.3942	2.731	4	129.0449	8.137	133	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.5013	1.944	3	126.5013	3.780	3	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	128.3300	0.000	1	128.3300	0.000	1	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	128.2180	0.000	1	128.2180	0.000	1	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Ni)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]Ni)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.7260	0.000	1	130.7260	0.000	1	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Pd)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]Pd)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.9520	0.000	1	130.9520	0.000	1	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]V)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]V){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|V<5>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.9859	0.678	12	124.9859	0.459	12	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]W)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]W){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|W<6>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.5466	0.849	8	126.5466	0.721	8	128.4873	7.602	195	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])2	127.1885	2.334	4	127.1885	5.450	4	127.1885	5.450	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	125.5340	0.000	1	125.5340	0.000	1	125.5340	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	125.4420	0.000	1	125.4420	0.000	1	125.4420	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	127.0590	0.000	1	127.0590	0.000	1	125.5732	0.744	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	124.3680	0.000	1	124.3680	0.000	1	125.5732	0.744	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	125.5930	0.000	1	125.5930	0.000	1	125.5732	0.744	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	125.4115	0.069	2	125.4115	0.005	2	125.5732	0.744	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	125.5960	0.000	1	125.5960	0.000	1	125.5732	0.744	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	128.2130	0.000	1	128.2130	0.000	1	126.7467	1.917	3	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)2(C[6a]C[6a]2)	126.5650	0.000	1	126.0135	0.608	2	126.7467	1.917	3	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C(C[5a]C[5a]2)2(C[6a]C[6a]2)	125.4620	0.000	1	126.0135	0.608	2	126.7467	1.917	3	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	122.0400	0.100	2	122.0400	0.010	2	123.7527	6.362	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	125.8860	3.939	2	125.8860	15.512	2	123.7527	6.362	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	124.0260	0.000	1	124.0260	0.000	1	123.7527	6.362	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	122.6380	0.000	1	122.6380	0.000	1	123.7527	6.362	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.8052	2.890	5	130.8052	8.355	5	130.8052	8.355	5	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC[5a]2)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC[5a]2){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	126.6050	0.000	1	126.6050	0.000	1	126.6050	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5]C[5]N[5])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5]C[5]N[5])(C[5a]C[5a]2)(C[6a]C[6a]2)	129.8210	0.495	5	129.4346	0.679	8	129.4346	0.679	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5]C[5]N[5])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5]C[5]N[5])(C[5a]C[5a]2)(C[6a]C[6a]2)	128.7907	0.944	3	129.4346	0.679	8	129.4346	0.679	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	127.4000	0.000	1	127.4000	0.000	1	127.4000	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]2){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	128.7260	0.000	2	128.7260	0.000	2	128.7260	0.000	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]C)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]C){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	126.7840	0.000	1	126.7840	0.000	1	128.4585	5.608	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]H)	130.1330	0.000	1	130.1330	0.000	1	128.4585	5.608	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(C[5]C[5]2)	123.3650	0.000	1	123.3650	0.000	1	123.3650	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]C[6])	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]C[6]){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(C[6]C[6]2)	125.5930	0.802	2	125.5930	0.643	2	125.5930	0.643	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:N-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	127.4760	0.170	3	127.4760	0.029	3	126.5455	3.483	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:N-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]H)	123.7540	0.000	1	123.7540	0.000	1	126.5455	3.483	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5]C[5]N[5])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(C[5a]C[5a]2)(C[6a]C[6a]2)	124.9724	0.799	5	124.9724	0.639	5	124.7329	2.237	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5]C[5]N[5])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(C[5a]C[5a]2)(C[6a]C[6a]2)	124.3337	2.484	3	124.3337	6.170	3	124.7329	2.237	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-3:N-3:	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)(H)	C(C[5a]C[5a]2)(NOO)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|N<3>}	C(C[5a]C[5a]2)(NOO)2	127.1000	0.000	1	127.1000	0.000	1	127.1000	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC[5a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC[5a]2){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	126.2890	0.000	1	126.2890	0.000	1	126.2890	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]C){4|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	124.1575	0.279	2	124.1575	0.078	2	124.1575	0.078	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5]){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	130.7090	0.577	2	130.7090	0.333	2	130.7090	0.333	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5]){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	127.7890	0.000	1	127.7890	0.000	1	127.7890	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5]){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.3642	0.600	5	125.3642	0.360	5	125.3642	0.360	5	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	133.3110	0.000	1	133.3110	0.000	1	133.3110	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a]){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	124.0220	0.000	1	124.0220	0.000	1	124.0220	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C)	129.4170	0.000	1	129.4170	0.000	1	128.0585	3.691	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	126.7000	0.000	1	126.7000	0.000	1	128.0585	3.691	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CC[5a]C[6a])	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.8887	2.377	15	128.1124	3.318	32	128.1857	3.774	48	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CC[5a]C[6a])	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.4274	0.651	17	128.1124	3.318	32	128.1857	3.774	48	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Mn)(CC[5a]C[6a])	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Mn)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.0332	2.978	6	130.0332	8.868	6	128.1857	3.774	48	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.0925	0.754	2	127.1363	0.143	6	128.1857	3.774	48	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Ni<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.1582	0.215	4	127.1363	0.143	6	128.1857	3.774	48	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]C[6a])	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.5750	0.479	4	127.5750	0.229	4	128.1857	3.774	48	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Cl)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Cl){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.0765	0.362	15	127.0765	0.131	15	127.0765	0.131	15	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|F<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	128.9020	0.436	2	128.9020	0.190	2	128.9020	0.190	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	132.6530	0.000	1	132.6530	0.000	1	129.7455	16.907	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.8380	0.000	1	126.8380	0.000	1	129.7455	16.907	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:B[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(B[5]O[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(B[5]O[5]2)	127.1010	0.000	1	127.1010	0.000	1	127.1010	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]S[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]S[5]2)	128.2675	1.278	2	128.2675	1.633	2	128.2675	1.633	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	127.0607	2.841	8	127.0607	8.072	8	127.0607	8.072	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	128.8268	0.413	5	128.8268	0.170	5	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	130.9450	1.519	3	129.2258	6.697	5	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.6470	0.054	2	129.2258	6.697	5	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.6835	0.442	2	124.6835	0.195	2	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.6290	0.000	1	126.6290	0.000	1	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.4870	0.000	1	126.4870	0.000	1	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(C[6a]C[6a]2)	128.9392	4.437	4	128.9392	19.683	4	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	129.4990	0.000	1	127.8154	4.998	452	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	127.5999	2.186	411	127.8154	4.998	452	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	131.1241	0.924	10	127.8154	4.998	452	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	128.1381	0.739	9	127.8154	4.998	452	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	132.9590	1.434	2	127.8154	4.998	452	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	129.9526	0.708	19	127.8154	4.998	452	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]N[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]N[6a]2)	127.2202	1.319	4	127.2202	1.740	4	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]P[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]P[5])(C[6a]C[6a]2)	130.2640	0.000	1	130.2640	0.000	1	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	126.6840	0.000	1	126.6840	0.000	1	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|N<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	127.8985	0.726	2	127.4590	1.356	4	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	127.0195	1.664	2	127.4590	1.356	4	127.8265	5.015	480	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[5]C[5]N[5])	127.2330	0.607	2	127.2330	0.368	2	130.1517	11.496	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[5]N[5]2)	133.0705	0.206	2	133.0705	0.042	2	130.1517	11.496	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])3	131.2810	0.000	1	131.2810	0.000	1	131.2810	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(C[6a]C[6a]2)	125.6418	0.823	5	125.6418	0.677	5	125.6418	0.677	5	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	128.6320	1.649	2	128.6320	2.719	2	128.6320	2.719	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBH)	130.1010	0.000	1	130.1010	0.000	1	128.0418	1.782	5	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	128.6510	0.000	1	128.6510	0.000	1	128.0418	1.782	5	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	127.1523	0.267	3	127.1523	0.071	3	128.0418	1.782	5	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[5]C[5]N[5])	126.4770	1.858	2	128.0383	9.040	3	129.1732	11.233	12	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[5]C[5]N[5])	131.1610	0.000	1	128.0383	9.040	3	129.1732	11.233	12	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	129.5514	3.541	9	129.5514	12.542	9	129.1732	11.233	12	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	131.9900	0.288	2	131.9900	0.083	2	127.5571	11.726	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	126.0795	2.433	6	126.0795	5.919	6	127.5571	11.726	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])2	126.0510	0.148	2	126.0510	0.022	2	126.0510	0.022	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	127.2620	0.670	2	127.2620	0.449	2	127.2620	0.449	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	127.0030	0.000	1	127.0030	0.000	1	127.0030	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	123.7486	0.803	8	123.7486	0.645	8	125.7205	5.958	16	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	128.3220	0.000	1	128.3220	0.000	1	125.7205	5.958	16	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	128.4330	0.000	1	128.4330	0.000	1	125.7205	5.958	16	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.2910	1.091	3	126.2910	1.189	3	125.7205	5.958	16	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	129.9640	0.430	2	129.9640	0.185	2	125.7205	5.958	16	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	125.9830	0.000	1	125.9830	0.000	1	125.7205	5.958	16	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.3560	0.000	1	126.3560	0.000	1	126.3560	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]2)	135.3210	0.033	2	135.3210	0.001	2	135.3210	0.001	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,6]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])2(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|H<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])2(C[6a]C[6a]2)	126.4750	0.375	2	126.4750	0.140	2	124.5880	11.384	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,6]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<3>}	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.8450	0.000	1	122.7010	19.769	2	124.5880	11.384	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,6]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<3>}	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	119.5570	0.000	1	122.7010	19.769	2	124.5880	11.384	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2)	125.7630	0.000	1	125.7630	0.000	1	125.7630	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,6a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.3470	0.000	1	122.8345	12.625	2	122.8345	12.625	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,6a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	120.3220	0.000	1	122.8345	12.625	2	122.8345	12.625	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C(C[5a]N[5a,6a]C[5a])2(C[6]C[6]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6]){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	C(C[5a]N[5a,6a]C[5a])2(C[6]C[6]2)	126.4430	0.956	4	126.4430	0.914	4	126.1648	0.884	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C(C[5a]N[5a,6a]C[5a])2(C[6]C[6]N[6])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6]){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	C(C[5a]N[5a,6a]C[5a])2(C[6]C[6]N[6])	125.6085	0.865	2	125.6085	0.748	2	126.1648	0.884	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]F){1|C<3>,1|F<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.0803	2.854	12	129.0803	8.144	12	128.2570	6.729	20	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]F)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]F){1|C<3>,1|F<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(F){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.0222	1.601	8	127.0222	2.562	8	128.2570	6.729	20	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ag)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ag)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ag<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.8613	0.466	15	125.8613	0.217	15	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.3610	0.779	6	126.2535	2.323	14	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.4229	1.428	8	126.2535	2.323	14	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Au)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Au)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.0737	2.906	18	127.0737	8.447	18	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cd)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cd<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.6185	0.704	12	125.6185	0.495	12	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H){1|Co<5>,3|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.8360	0.311	2	130.8360	0.097	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.5193	1.326	3	127.5193	1.757	3	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	124.6460	0.724	2	124.6460	0.524	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.1017	1.039	55	125.5734	4.979	245	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.1806	2.277	93	125.5734	4.979	245	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.5942	2.403	28	125.5734	4.979	245	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<3>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.6790	0.082	2	125.5734	4.979	245	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<8>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.7075	4.827	2	125.5734	4.979	245	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.7643	0.632	65	125.5734	4.979	245	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]N[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]N[6a]2)	127.5375	0.537	2	127.5375	0.288	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cr)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cr)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.0735	2.392	6	128.2689	6.313	8	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cr)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cr)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.8550	0.228	2	128.2689	6.313	8	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]B[5])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|B<3>,1|C<3>}	C[5a](C[5a]C[5a]B[5])(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>,2|O<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.2620	0.000	2	123.2620	0.000	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.6790	0.000	1	124.6790	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<4>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.1150	0.272	2	126.1150	0.074	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	126.8850	1.315	2	126.8850	1.730	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.2555	0.665	8	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.3567	1.990	151	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.9460	2.098	6	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.0225	0.417	4	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.0037	0.742	4	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cl<1>,1|Cu<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.7435	0.122	2	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|N<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.7345	0.592	2	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.8078	0.742	54	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.0727	0.242	4	126.1853	4.581	235	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])	124.9545	0.011	2	126.9288	2.497	6	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])	127.9160	0.513	4	126.9288	2.497	6	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.8223	1.015	3	127.8223	1.030	3	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.9810	0.389	2	124.6647	1.882	498	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.4028	1.265	26	124.6647	1.882	498	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.1210	1.505	197	124.6647	1.882	498	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.0386	0.877	246	124.6647	1.882	498	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.1804	0.911	8	124.6647	1.882	498	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.3247	0.369	8	124.6647	1.882	498	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.4758	0.294	11	124.6647	1.882	498	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Hg)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Hg)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	126.0130	0.000	1	126.0130	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Hg)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Hg)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.2597	1.223	12	126.2597	1.496	12	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ir<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.3160	0.000	1	129.3160	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	127.8530	0.000	1	127.8530	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	126.4380	0.000	1	126.4380	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[5,6,6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[5,6,6a]2)	125.2680	1.268	8	125.2680	1.609	8	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.6250	2.783	5	125.8529	3.121	223	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.5353	1.092	67	125.8529	3.121	223	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.7766	1.889	81	125.8529	3.121	223	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<7>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.8062	1.582	29	125.8529	3.121	223	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|N<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	134.7340	0.000	1	125.8529	3.121	223	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.8402	1.245	22	125.8529	3.121	223	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.4274	0.801	18	125.8529	3.121	223	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Li)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Li)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.7295	1.471	12	124.7295	2.163	12	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mg)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mg)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.7518	0.326	4	125.7518	0.106	4	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	125.1300	0.000	1	125.1300	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.7595	2.815	110	125.6784	4.859	238	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.7150	0.584	124	125.6784	4.859	238	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.2020	0.533	3	125.6784	4.859	238	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.6530	0.000	1	125.6784	4.859	238	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<6>,1|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	120.6220	0.000	1	120.6220	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mo)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mo)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.7953	1.793	6	126.3486	1.563	59	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mo)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mo)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.0716	0.816	53	126.3486	1.563	59	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|O<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	121.8490	1.547	2	122.2510	0.680	6	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	122.0110	0.000	1	122.2510	0.680	6	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	122.5990	0.362	3	122.2510	0.680	6	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.7607	0.389	3	124.7607	0.151	3	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.3835	0.404	4	124.2887	0.214	6	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.0990	0.689	2	124.2887	0.214	6	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	123.5360	0.182	2	123.5360	0.033	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	127.4130	4.043	6	127.4130	16.346	6	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.7242	0.337	4	124.7242	0.113	4	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	123.8777	0.635	3	123.8777	0.403	3	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	127.6118	5.155	4	127.1633	9.425	10	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	126.8643	0.869	6	127.1633	9.425	10	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.7903	3.321	370	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.6164	0.768	12	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.5438	0.548	20	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<3>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.4943	1.334	6	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.5733	0.619	7	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.2630	0.127	2	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.1798	0.559	17	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|P<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.5225	0.163	4	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.1397	1.154	34	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.9778	0.600	8	125.8019	9.092	480	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.8475	0.730	2	126.8475	0.534	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.6550	0.000	1	123.6550	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Os)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Os)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Os<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.1598	0.975	43	126.1598	0.950	43	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	132.3780	4.944	2	132.3780	24.444	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	125.6440	0.000	1	125.6440	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.2117	2.176	70	125.5909	3.898	101	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.6126	0.569	8	125.5909	3.898	101	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.6775	0.112	2	125.5909	3.898	101	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|O<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.4500	0.378	3	125.5909	3.898	101	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.9034	1.006	18	125.5909	3.898	101	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	125.9250	0.000	1	125.9250	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.9259	1.577	54	126.1401	7.470	78	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.7514	2.703	18	126.1401	7.470	78	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.0100	0.089	2	126.1401	7.470	78	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.3453	1.251	4	126.1401	7.470	78	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.5980	0.000	1	124.5980	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	120.3750	1.896	2	120.3750	3.597	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.4173	0.379	4	126.0624	3.574	63	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.6296	2.557	31	126.0624	3.574	63	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.6336	0.558	28	126.0624	3.574	63	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	121.2403	0.919	3	121.2403	0.845	3	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	122.8370	0.000	1	122.8370	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.0640	0.000	1	124.0640	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	124.3020	0.632	2	124.3020	0.400	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.1045	1.385	10	125.4755	0.942	222	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.2953	0.708	121	125.4755	0.942	222	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.2409	0.684	74	125.4755	0.942	222	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.2490	0.597	2	125.4755	0.942	222	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.9230	0.000	1	125.4755	0.942	222	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.7897	1.350	6	125.4755	0.942	222	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<8>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.7234	0.238	8	125.4755	0.942	222	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[5,6,6a]2)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[5,6,6a]2)	124.9707	0.785	8	124.9707	0.615	8	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.7936	1.483	36	125.5582	1.481	178	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.6849	0.690	12	125.5582	1.481	178	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.6884	0.920	119	125.5582	1.481	178	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.6043	0.413	11	125.5582	1.481	178	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	121.3805	0.795	4	121.3805	0.633	4	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Sb)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Sb)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.7635	2.214	42	126.7635	4.902	42	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.8236	2.352	47	127.1227	4.297	186	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.1927	0.775	135	127.1227	4.297	186	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.7742	0.101	4	127.1227	4.297	186	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ti)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ti)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ti<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.8467	0.173	7	124.8467	0.030	7	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.8965	0.117	2	124.8965	0.014	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.7635	0.026	2	125.7053	0.010	3	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<5>,1|O<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.5890	0.000	1	125.7053	0.010	3	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.2495	0.576	2	124.2495	0.332	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	125.2713	0.833	3	124.4655	3.060	4	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	122.0480	0.000	1	124.4655	3.060	4	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	126.0340	0.209	2	126.8448	0.538	8	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	126.8585	0.472	4	126.8448	0.538	8	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	127.6280	0.713	2	126.8448	0.538	8	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.6439	1.176	102	125.4917	1.594	390	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.0415	1.021	234	125.4917	1.594	390	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.7876	1.373	14	125.4917	1.594	390	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.6835	0.520	2	125.4917	1.594	390	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|O<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.7450	0.303	2	125.4917	1.594	390	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.2917	0.532	36	125.4917	1.594	390	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])	124.4095	0.056	2	124.4095	0.003	2	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|Zn<5>,1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.1100	0.000	1	124.1100	0.000	1	125.6730	4.332	3513	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Au)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Au)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])2	128.6415	0.733	2	128.6415	0.538	2	126.5919	1.682	34	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])2	126.9175	0.033	2	126.9175	0.001	2	126.5919	1.682	34	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])2	127.6040	0.092	2	127.6040	0.008	2	126.5919	1.682	34	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>}	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])2	126.9665	1.223	8	126.9665	1.496	8	126.5919	1.682	34	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])2	125.2735	0.241	2	125.9058	1.229	18	126.5919	1.682	34	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<4>}	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])2	127.2305	0.647	6	125.9058	1.229	18	126.5919	1.682	34	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])2	125.2374	0.572	10	125.9058	1.229	18	126.5919	1.682	34	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])2	127.8810	0.102	2	127.8810	0.010	2	126.5919	1.682	34	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5,5a]Ni)(C[5a]C[5,5a]H)(CC[5a]C[6a])	C[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5,5a]Ni)(C[5a]C[5,5a]H)(CC[5a]C[6a]){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a]N[5a]C)(H){1|Ni<4>,2|C<3>,2|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.2290	0.803	2	126.2290	0.645	2	126.8215	0.924	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5,5a]Zn)(C[5a]C[5,5a]H)(CC[5a]C[6a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5,5a]Zn)(C[5a]C[5,5a]H)(CC[5a]C[6a]){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]C)(H){1|Zn<4>,3|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.4140	0.850	2	127.4140	0.722	2	126.8215	0.924	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a]Mn)(C[5a]C[5a,5a]H)(CC[5a]C[6a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,5a]Mn)(C[5a]C[5a,5a]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Mn<6>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.3110	0.000	1	130.3110	0.000	1	130.8411	0.345	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a]Re)(C[5a]C[5a,5a]H)(CC[5a]C[6a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,5a]Re)(C[5a]C[5a,5a]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Re<6>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.5893	0.251	3	130.5893	0.063	3	130.8411	0.345	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,5a]Ru)(C[5a]C[5a,5a]H)(CC[5a]C[6a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,5a]Ru)(C[5a]C[5a,5a]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Ru<6>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	131.1625	0.685	4	131.1625	0.469	4	130.8411	0.345	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a]){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C)(H){1|Ni<4>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.9750	0.791	2	123.9750	0.625	2	125.0803	1.605	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a]){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|O<1>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.3905	0.354	2	125.3905	0.126	2	125.0803	1.605	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a])	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]N[5a]C)(H){1|Ni<4>,3|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.3270	0.000	1	124.3270	0.000	1	125.0803	1.605	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a])	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.9560	0.000	1	123.9560	0.000	1	125.0803	1.605	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6]Zn)(C[5a]C[5a,6]H)(CC[5a]C[6a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6]Zn)(C[5a]C[5a,6]H)(CC[5a]C[6a]){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|Zn<5>,3|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.8140	0.059	2	126.8140	0.004	2	125.0803	1.605	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCH)	127.1120	0.000	1	127.1120	0.000	1	127.1120	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(NC[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(NC[6a]H)	125.9840	0.000	1	125.9840	0.000	1	125.9840	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	128.5700	0.000	1	128.5700	0.000	1	125.9100	5.741	3	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<5>,1|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.5800	0.932	2	124.5800	0.869	2	125.9100	5.741	3	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	124.0973	0.268	4	124.0973	0.072	4	123.2147	5.511	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	119.6335	0.204	2	119.6335	0.042	2	123.2147	5.511	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2)	125.0310	1.718	2	125.0310	2.952	2	123.2147	5.511	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[4])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[4]C[4]N[4])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[4]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[4]C[4]N[4])(C[6a]C[6a]2)	124.9038	0.155	4	124.9038	0.024	4	124.6325	0.192	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[4])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[4]C[4]N[4])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[4]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[4]C[4]N[4])(C[6a]C[6a]2)	124.0900	0.069	2	124.0900	0.005	2	124.6325	0.192	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.4560	0.448	2	125.4560	0.201	2	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	129.0130	0.000	1	129.0130	0.000	1	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	124.0300	0.349	2	124.0300	0.122	2	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.8260	0.000	1	125.8260	0.000	1	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	127.5840	0.000	1	124.2449	2.816	7	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.6883	0.882	6	124.2449	2.816	7	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.0625	0.756	2	126.0625	0.571	2	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.3850	0.000	1	125.3850	0.000	1	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	127.0095	0.037	2	127.0095	0.001	2	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.0276	1.734	7	124.8955	2.718	8	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.9710	0.000	1	124.8955	2.718	8	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	124.8550	1.235	2	124.8550	1.524	2	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	123.5255	0.224	2	123.7428	0.343	4	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	123.9600	0.890	2	123.7428	0.343	4	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(C[6a]C[6a]2)	125.3870	0.000	1	125.3870	0.000	1	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.9270	0.000	1	123.9270	0.000	1	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	125.6010	0.470	2	125.6010	0.220	2	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	122.9600	0.000	1	122.9600	0.000	1	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]S[5])(C[6a]C[6a]2)	122.9560	0.663	4	122.9560	0.440	4	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.6810	0.000	1	124.6810	0.000	1	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	124.3980	0.000	1	124.3980	0.000	1	124.7274	2.407	43	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CCC)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCC)	126.5640	1.493	2	126.5640	2.230	2	125.7245	1.769	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCH)	124.8850	0.508	2	124.8850	0.258	2	125.7245	1.769	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	123.8670	0.821	4	123.8670	0.674	4	126.0734	6.548	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]2){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])3	129.2605	0.863	2	129.2605	0.745	2	126.0734	6.548	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[5a]2){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	127.2990	0.528	2	127.2990	0.278	2	126.0734	6.548	8	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6,6a]C[6])	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6]C[6,6a]C[6])	127.6117	0.393	6	127.6117	0.154	6	126.2654	3.122	25	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	125.2500	0.351	4	126.4399	1.902	8	126.2654	3.122	25	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	127.6298	0.734	4	126.4399	1.902	8	126.2654	3.122	25	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	123.5693	0.266	3	123.5693	0.071	3	126.2654	3.122	25	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]N[6])	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]N[6])	128.6180	2.770	2	128.6180	7.675	2	126.2654	3.122	25	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	125.5420	0.762	2	125.5420	0.581	2	126.2654	3.122	25	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	125.1045	0.819	4	125.1045	0.670	4	126.2654	3.122	25	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(NCH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NCH)	125.6292	0.983	4	125.6292	0.967	4	124.7987	2.272	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(NHH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NHH)	123.1375	0.428	2	123.1375	0.183	2	124.7987	2.272	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(N[5]C[5]N[5])	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(N[5]C[5]N[5])	124.7415	0.016	2	124.7415	0.000	2	124.7415	0.000	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-3:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]S)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(SRe2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(SRe2)	132.5550	0.421	2	132.5550	0.178	2	132.5550	0.178	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:C-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(CCC)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(CCC)	126.2995	0.708	2	126.2995	0.501	2	126.2995	0.501	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(C[6a]C[6a]2)	124.2426	2.197	8	124.2426	4.827	8	124.5410	3.870	11	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]N[6]O[6])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6]N[6]O[6])(C[6a]C[6a]2)	124.7260	0.000	1	124.7260	0.000	1	124.5410	3.870	11	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(C[6a]C[6a]2)	125.6420	1.319	2	125.6420	1.741	2	124.5410	3.870	11	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	129.4065	0.066	2	129.4065	0.004	2	126.0482	6.980	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	124.8475	0.183	2	124.8475	0.034	2	126.0482	6.980	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	123.8905	0.330	2	123.8905	0.109	2	126.0482	6.980	6	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	125.2160	0.000	1	125.2160	0.000	1	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	125.4710	0.000	1	125.4710	0.000	1	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	125.5820	0.000	1	125.5820	0.000	1	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	126.6110	0.506	2	127.5182	1.196	4	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	128.4255	0.196	2	127.5182	1.196	4	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	124.1647	0.514	3	124.1647	0.264	3	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	125.1215	0.238	2	124.8023	0.181	4	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	124.4830	0.280	2	124.8023	0.181	4	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	125.1415	1.006	2	125.1415	1.012	2	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	124.9230	0.000	1	124.9230	0.000	1	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	124.2995	0.248	2	124.2995	0.062	2	125.3605	1.806	19	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[6])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[6]C[6]2)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[6]C[6]2)	125.8495	0.228	2	125.8495	0.052	2	125.8495	0.052	2	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	124.3335	0.030	2	124.3335	0.001	2	125.3366	0.655	7	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	125.2650	0.298	2	125.2650	0.089	2	125.3366	0.655	7	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	126.0485	0.528	2	126.0485	0.279	2	125.3366	0.655	7	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	126.0620	0.000	1	126.0620	0.000	1	125.3366	0.655	7	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NNiN)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NNiN)	138.3570	0.000	1	138.3570	0.000	1	138.3570	0.000	1	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.1093	1.114	4	124.1093	1.241	4	124.1093	1.241	4	126.1176	5.528	4675	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(CF3)	127.6960	0.000	1	127.6960	0.000	1	127.6960	0.000	1	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C(C[5a]C[5a]2)(CC[6a]H)(CCHH)	127.8470	0.000	1	127.8470	0.000	1	125.6583	4.011	3	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[6a]2)(CCHH)	124.5640	0.915	2	124.5640	0.837	2	125.6583	4.011	3	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CCCH)	128.1470	0.051	3	128.1470	0.003	3	126.5004	1.408	11	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CH3)	125.8829	0.643	8	125.8829	0.413	8	126.5004	1.408	11	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	126.3130	0.000	1	126.3130	0.000	1	129.8046	8.298	5	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	130.6775	2.446	4	130.6775	5.985	4	129.8046	8.298	5	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	127.4980	0.000	1	127.4980	0.000	1	127.7053	1.112	10	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	128.8570	0.000	1	128.8570	0.000	1	127.7053	1.112	10	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	127.7127	1.129	7	127.7127	1.275	7	127.7053	1.112	10	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	126.7090	0.000	1	126.7090	0.000	1	127.7053	1.112	10	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Co)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Co)	126.7620	0.000	1	126.7620	0.000	1	129.7447	7.060	3	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Fe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Fe)	130.6130	0.000	1	131.2360	0.776	2	129.7447	7.060	3	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Fe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Fe)	131.8590	0.000	1	131.2360	0.776	2	129.7447	7.060	3	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	129.0280	0.000	1	129.0280	0.000	1	129.0280	0.000	1	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	130.9430	0.000	1	130.9430	0.000	1	130.9430	0.000	1	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CF3)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CF3)	129.9009	3.473	24	129.9009	12.060	24	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CH3)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CH3)	123.5270	0.518	4	124.4349	0.534	16	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CH3)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CH3)	124.7375	0.506	12	124.4349	0.534	16	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CC3)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CC3)	125.9750	0.308	4	125.9750	0.095	4	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CF3)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CF3)	126.6506	3.838	8	126.6506	14.734	8	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CCCH)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCCH)	126.0520	0.566	4	126.7047	1.074	12	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CCCH)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCCH)	127.0311	1.089	8	126.7047	1.074	12	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CCHH)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCHH)	124.3618	0.686	15	124.3618	0.471	15	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CCHH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCHH)	124.2775	0.732	20	124.2775	0.536	20	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CH3)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CH3)	134.2400	0.187	2	134.2400	0.035	2	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(CF3)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CF3)	127.3630	3.531	2	127.3630	12.470	2	126.4109	10.445	103	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[3]-4:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[3])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	125.2732	0.717	19	125.2732	0.515	19	125.1394	0.674	39	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[3]-4:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[3])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	125.3053	0.676	4	125.3053	0.456	4	125.1394	0.674	39	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[3]-4:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[3])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	124.9391	0.962	16	124.9391	0.926	16	125.1394	0.674	39	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[5]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	128.4963	1.028	4	128.4963	1.057	4	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	124.7660	0.054	2	128.0433	4.218	8	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[5]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	129.1357	0.420	6	128.0433	4.218	8	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Co)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Co)	125.8165	1.712	2	125.8165	2.931	2	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	125.2740	1.105	2	127.6427	3.395	8	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	128.4323	1.232	6	127.6427	3.395	8	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Co)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Co)	126.1297	0.322	6	126.1297	0.103	6	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	126.6620	0.229	2	127.7883	0.927	6	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Fe)	128.3515	0.509	4	127.7883	0.927	6	127.4886	2.681	34	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]P)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(PO3)	125.5860	0.157	2	125.5860	0.025	2	125.5325	0.088	10	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]P)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(PO3)	125.5107	0.220	6	125.5107	0.049	6	125.5325	0.088	10	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]P)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(PO3)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(PO3)	125.5445	0.718	2	125.5445	0.515	2	125.5325	0.088	10	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:C-4:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(CH3)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Co)(CH3)	133.5120	0.000	1	133.5120	0.000	1	133.6212	2.151	6	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:C-4:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCuC)(CH3)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCuC)(CH3)	134.4860	0.000	1	134.4860	0.000	1	133.6212	2.151	6	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:C-4:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(CH3)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(CH3)	130.7160	0.000	1	130.7160	0.000	1	133.6212	2.151	6	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:C-4:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(CH3)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Ni)(CH3)	134.3377	0.089	3	134.3377	0.008	3	133.6212	2.151	6	126.7131	8.011	227	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.0210	0.000	1	128.0210	0.000	1	128.0210	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	125.0520	0.000	1	127.2354	5.217	5	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	130.9150	0.000	1	127.2354	5.217	5	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	125.6450	0.000	1	127.2354	5.217	5	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|Se<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	127.2825	0.162	2	127.2354	5.217	5	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	127.4560	0.686	4	127.4560	0.471	4	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	126.7753	0.656	3	124.7356	8.066	5	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	121.6760	0.445	2	124.7356	8.066	5	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	126.5560	0.000	1	126.5560	0.000	1	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	129.7275	0.582	2	129.7275	0.339	2	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	127.3990	0.000	1	127.3990	0.000	1	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	129.5330	0.000	1	129.5330	0.000	1	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	124.3110	0.000	1	123.1585	2.657	2	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	122.0060	0.000	1	123.1585	2.657	2	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	126.6120	0.076	2	126.6120	0.006	2	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	129.8850	0.000	1	129.8850	0.000	1	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	129.8130	0.000	1	129.8130	0.000	1	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	123.1300	0.000	1	125.3060	9.470	2	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	127.4820	0.000	1	125.3060	9.470	2	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	127.0640	0.000	1	127.0640	0.000	1	126.7692	6.138	28	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	128.9413	0.444	3	128.9413	0.197	3	128.9413	0.197	3	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(Br)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CCHH)(O)	126.5210	0.000	1	126.5210	0.000	1	126.5210	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	126.1120	0.000	1	126.7883	0.365	3	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	126.9800	0.000	1	126.7883	0.365	3	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	127.2730	0.000	1	126.7883	0.365	3	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CCHH)(O)	123.8630	0.178	2	122.8757	2.940	3	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CCHH)(O)	120.9010	0.000	1	122.8757	2.940	3	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	125.5000	0.000	1	125.5000	0.000	1	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	126.6155	0.842	2	126.6155	0.709	2	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]2)(CCHH)(O)	125.6600	0.000	1	125.6600	0.000	1	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	127.0670	0.000	1	127.0670	0.000	1	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	125.3070	0.000	1	125.3070	0.000	1	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	127.5740	0.787	7	126.8588	4.885	11	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	125.6072	3.430	4	126.8588	4.885	11	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	127.1460	0.000	1	127.1460	0.000	1	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	128.7050	0.000	1	128.1333	0.249	3	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,2|N<3>}	C(C[5a]C[5a]2)(CH3)(O)	127.9100	0.000	1	128.1333	0.249	3	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	127.7850	0.000	1	128.1333	0.249	3	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(CC[5]HH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[5]HH)(O)	127.3930	0.221	2	127.3930	0.049	2	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[6]HH)(O)	126.2125	1.096	4	126.2125	1.202	4	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C(C[5a]C[5a]2)(CH3)(O)	131.6975	0.909	2	131.6975	0.826	2	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CC[6]BrH)(O)	123.2895	0.797	2	123.2895	0.635	2	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CHHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CHHN)(O)	121.5130	0.000	1	121.5130	0.000	1	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CC3)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>,1|C<4>}	C(C[5a]C[5a]2)(CC3)(O)	130.2770	0.052	2	130.2770	0.003	2	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]2)(CH3)(O)	119.8770	0.000	1	119.8770	0.000	1	126.4464	7.212	41	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	126.0230	0.000	1	126.0230	0.000	1	126.0230	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	124.1680	0.000	1	124.1680	0.000	1	124.1680	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(Cl)	C(C[5a]C[5a]2)(CC3)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]2)(CC3)(O)	124.1800	0.124	2	124.1800	0.015	2	124.1800	0.015	2	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	125.0700	0.000	1	125.0700	0.000	1	126.3120	1.566	6	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|Cl<1>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	127.3680	0.000	1	127.3680	0.000	1	126.3120	1.566	6	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CCHH)(O)	127.8750	0.000	1	127.8750	0.000	1	126.3120	1.566	6	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	126.7450	0.000	1	126.7450	0.000	1	126.3120	1.566	6	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]2)(CH3)(O)	126.0790	0.000	1	126.0790	0.000	1	126.3120	1.566	6	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|S<2>}	C(C[5a]C[5a]2)(CH3)(O)	124.7350	0.000	1	124.7350	0.000	1	126.3120	1.566	6	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	128.8830	0.000	1	128.8830	0.000	1	128.8830	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	124.5130	0.000	1	124.5130	0.000	1	124.5130	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.9640	0.000	1	123.9640	0.000	1	123.6530	0.193	2	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.3420	0.000	1	123.3420	0.000	1	123.6530	0.193	2	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	127.3550	0.000	1	127.3550	0.000	1	127.3550	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CF3)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<2>,3|C<4>}	C(C[5a]C[5a]N[5a])(CF3)(O)	128.3090	0.000	1	128.3090	0.000	1	128.3090	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	123.8890	0.000	1	123.8890	0.000	1	128.4790	15.915	3	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	131.1120	0.000	1	131.1120	0.000	1	128.4790	15.915	3	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	130.4360	0.000	1	130.4360	0.000	1	128.4790	15.915	3	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCl2C)(O)	131.1827	0.534	4	131.1827	0.285	4	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCl2H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCl2H)(O)	129.1660	0.000	1	129.1660	0.000	1	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCl3)(O)	131.9340	0.000	1	131.9340	0.000	1	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	128.9190	0.305	2	128.9190	0.093	2	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCl3)(O)	131.2700	0.000	1	131.2700	0.000	1	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCl3)(O)	134.1550	0.000	1	134.1550	0.000	1	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCl3)(O)	134.7330	0.000	1	134.7330	0.000	1	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC3)(O)	133.7805	0.418	2	133.7805	0.175	2	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCCH)(O)	131.6515	1.015	2	131.6515	1.030	2	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	129.3410	0.000	1	131.7314	2.587	5	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	132.3290	1.034	4	131.7314	2.587	5	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	133.1935	0.835	2	133.1935	0.697	2	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C(C[5a]C[5a]N[5a])(CH3)(O)	129.6335	0.784	2	129.6335	0.615	2	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C(C[5a]C[5a]N[5a])(CH3)(O)	127.6150	0.000	1	127.6150	0.000	1	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO)	C[5a](C[5a]N[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO){1|C<4>}	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C(C[5a]C[5a]N[5a])(CC3)(O)	136.1750	0.000	1	136.1750	0.000	1	131.6458	4.422	26	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCHH)(O)	118.9020	0.000	1	118.9020	0.000	1	118.9020	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH)	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]C)(O)	C(C[5a]C[5a]N[5a])(CCCH)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH){1|Se<1>,1|C<4>}	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]C)(O){1|Se<1>,2|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCCH)(H)	125.0420	0.000	1	125.0420	0.000	1	125.0420	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	130.5930	0.000	1	130.5930	0.000	1	131.3100	0.692	3	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	131.6685	0.783	2	131.6685	0.613	2	131.3100	0.692	3	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[3]-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	123.3560	0.911	3	123.3560	0.829	3	123.3560	0.829	3	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]C)(H)	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]C)(H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	126.9770	0.000	1	126.9770	0.000	1	126.9770	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO){1|Cu<2>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<2>,3|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	129.0280	0.000	1	129.0280	0.000	1	129.0280	0.000	1	127.5982	10.836	129	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	124.2690	0.000	1	124.2690	0.000	1	126.1661	1.512	7	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	126.3952	1.078	5	126.3952	1.161	5	126.1661	1.512	7	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	126.9180	0.000	1	126.9180	0.000	1	126.1661	1.512	7	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	121.4770	0.000	1	121.4770	0.000	1	121.4770	0.000	1	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C(C[5a]C[5a]2)(CH3)(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C(C[5a]C[5a]2)(CH3)(NC)	122.3120	0.000	1	122.3120	0.000	1	122.4960	0.060	3	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]2)(CH3)(NN)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]2)(CH3)(NN)	122.5880	0.263	2	122.5880	0.069	2	122.4960	0.060	3	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(NN)	131.4860	0.000	1	131.4860	0.000	1	131.4860	0.000	1	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(ORh)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C(C[5a]C[5a]N[5a])(CH3)(ORh)	127.8040	0.801	7	127.8040	0.642	7	127.8040	0.642	7	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-2:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(ORe)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(ORe)	134.3780	0.000	1	134.3780	0.000	1	134.3780	0.000	1	126.6310	9.770	20	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CF3)(CCH)	126.3500	0.000	1	126.3500	0.000	1	126.3500	0.000	1	125.3741	3.146	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	121.8590	0.000	1	121.8590	0.000	1	121.8590	0.000	1	125.3741	3.146	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	127.3120	0.000	1	127.3120	0.000	1	127.3120	0.000	1	125.3741	3.146	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	126.0080	0.112	2	126.0080	0.012	2	126.0080	0.012	2	125.3741	3.146	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]2Ru)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2Ru)(C[6a]C[6a]2)	123.9985	0.764	2	123.9985	0.584	2	125.2075	2.392	4	125.3741	3.146	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]2Ru)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2Ru)(C[6a]C[6a]2)	126.4165	0.863	2	126.4165	0.745	2	125.2075	2.392	4	125.3741	3.146	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	4:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5,6]-4:C[5a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	121.8400	0.000	1	121.8400	0.000	1	121.8400	0.000	1	122.1053	0.414	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	4:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	122.2380	0.850	2	122.2380	0.722	2	122.2380	0.722	2	122.1053	0.414	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	4:3:3:	C-3:N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[3,6]-4:C[5a]-3:C[5a]-3:	C[5a](CC[3,6]C[5a])(N[5a]C[5a]Mn)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	C[5a](CC[3,6]C[5a])(N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<6>,1|C<3>}	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	124.9940	0.082	2	124.9940	0.007	2	124.9940	0.007	2	125.4447	0.277	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:1:	4:3:3:	C-3:N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[4,3x6]-4:C[5a]-3:C[5a]-3:	C[5a](CC[4,3x6]C[5a])(N[5a]C[5a]Ru)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[4,3x6]C[4,4,6,6]C[3x6]C[4,6])(C[5a]C[5a]N[5a])2	C[5a](CC[4,3x6]C[5a])(N[5a]C[5a]Ru)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C(C[4,3x6]C[4,4,6,6]C[3x6]C[4,6])(C[5a]C[5a]N[5a])2	125.8955	0.111	2	125.8955	0.012	2	125.8955	0.012	2	125.4447	0.277	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:O-1:	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])	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO){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>}	C(C[5a]C[5a]2)(H)(O)	129.7515	0.037	2	129.7515	0.001	2	129.7515	0.001	2	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(H)(O)	128.5750	0.000	1	128.5750	0.000	1	128.5750	0.000	1	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:O-1:	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])	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	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>}	C(C[5a]C[5a]2)(H)(O)	133.7357	2.367	3	132.1549	11.702	16	132.1549	11.702	16	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:O-1:	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])	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(H)(O)	131.7902	3.595	13	132.1549	11.702	16	132.1549	11.702	16	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a])	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(H)(O)	132.2620	0.000	1	132.2620	0.000	1	132.2620	0.000	1	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a])	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a]){1|C<4>}	C(C[5a]C[5a]2)(H)(O)	125.3740	0.346	3	125.3740	0.120	3	125.3740	0.120	3	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a])	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a]){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	128.1343	1.123	4	128.1343	1.261	4	128.1343	1.261	4	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a])	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a]){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	126.2045	0.862	2	126.2045	0.743	2	126.2045	0.743	2	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	124.7605	0.411	2	124.7605	0.169	2	124.7605	0.169	2	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	127.3120	0.000	1	127.3120	0.000	1	127.3120	0.000	1	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|C<2>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){1|C<2>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	134.9970	0.000	1	132.8165	9.509	2	132.1187	6.215	3	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	130.6360	0.000	1	132.8165	9.509	2	132.1187	6.215	3	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	130.7230	0.000	1	130.7230	0.000	1	132.1187	6.215	3	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:O-1:	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])	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO){5|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	128.3480	0.907	2	128.3480	0.822	2	129.8997	7.634	3	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:O-1:	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])	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO){2|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>}	C(C[5a]C[5a]N[5a])(H)(O)	133.0030	0.000	1	133.0030	0.000	1	129.8997	7.634	3	129.9678	12.764	38	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(COO)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]C)(S[5a]C[5a,5a])	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(COO){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]C)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	C(C[5a]C[5a,5a]C[5a])(OC)(O)	125.2420	0.000	1	125.2420	0.000	1	125.2420	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(SC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.3530	0.000	1	124.3530	0.000	1	124.3530	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.0030	0.000	1	125.0030	0.000	1	124.0243	1.074	3	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	124.1310	0.000	1	124.1310	0.000	1	124.0243	1.074	3	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|C<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CN){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.9390	0.000	1	122.9390	0.000	1	124.0243	1.074	3	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NS)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NS){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.2230	0.000	1	123.2230	0.000	1	123.2230	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OSi)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OSi){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	129.8575	0.474	2	129.8575	0.225	2	129.8575	0.225	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.8260	0.147	2	128.8837	3.107	8	128.7222	2.390	11	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.9605	0.068	4	128.8837	3.107	8	128.7222	2.390	11	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.7880	2.930	2	128.8837	3.107	8	128.7222	2.390	11	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OH)(O)	129.2500	0.000	1	129.2500	0.000	1	128.7222	2.390	11	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(O[5a]N[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO){4|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(O[5a]N[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.8120	0.112	2	127.8120	0.012	2	128.7222	2.390	11	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(SC[6a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(SC[6a]){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.9470	0.000	1	126.9470	0.000	1	126.9470	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|O<2>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6000	0.000	1	125.8980	0.986	2	125.8980	0.986	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.1960	0.000	1	125.8980	0.986	2	125.8980	0.986	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	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])	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(NN)(H)	125.3410	0.000	1	125.3410	0.000	1	126.4305	2.374	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	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])	C(C[5a]C[5a]2)(NN[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(NN[5])(H)	127.5200	0.000	1	127.5200	0.000	1	126.4305	2.374	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.7380	0.038	2	127.7380	0.001	2	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(COO){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.6265	1.339	2	122.6265	1.792	2	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	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>}	C(C[5a]C[5a]2)(OC)(O)	126.4720	0.000	1	126.4720	0.000	1	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	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>}	C(C[5a]C[5a]2)(OC)(O)	130.3475	1.153	2	129.5972	3.753	5	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<3>,3|C<4>}	C(C[5a]C[5a]2)(OC)(O)	130.0910	0.000	1	129.5972	3.753	5	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.6000	3.213	2	129.5972	3.753	5	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	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>}	C(C[5a]C[5a]2)(OH)(O)	128.3130	0.113	2	128.3130	0.013	2	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	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>}	C(C[5a]C[5a]2)(OC)(O)	126.8268	0.257	4	126.8268	0.066	4	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	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>}	C(C[5a]C[5a]2)(OC[6])(O)	130.7220	0.000	1	130.7220	0.000	1	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])2(COO){5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.1130	0.000	1	128.1130	0.000	1	127.6642	5.946	18	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a])	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHN){2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(NC[6a])(H)	133.1810	0.000	1	133.1810	0.000	1	133.1810	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(NH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(NH)(O)	127.9550	0.000	1	127.9550	0.000	1	127.9550	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.8240	0.000	1	126.7973	1.872	4	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6740	0.000	1	126.7973	1.872	4	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.8455	2.365	2	126.7973	1.872	4	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|C<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<2>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	130.5380	0.000	1	127.5470	4.859	7	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.4100	0.000	1	127.5470	4.859	7	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.9430	0.000	1	127.5470	4.859	7	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.4845	2.255	4	127.5470	4.859	7	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.4090	0.700	2	128.8923	0.946	3	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.8590	0.000	1	128.8923	0.946	3	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.1460	0.000	1	126.1460	0.000	1	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.8070	0.000	1	127.8070	0.000	1	127.5405	3.091	16	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	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)(S[5a]N[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(COO){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.1205	0.101	2	125.1205	0.010	2	125.7381	3.380	7	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.5765	2.174	2	124.5765	4.728	2	125.7381	3.380	7	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.9243	1.982	3	126.9243	3.930	3	125.7381	3.380	7	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S-2:S-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]2)(SC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(SC)(S)	124.3170	0.000	1	124.3170	0.000	1	124.3170	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a])	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a]){1|C<4>}	C(C[5a]C[5a]2)(NO)(H)	126.4597	3.126	8	126.4597	9.775	8	126.4597	9.775	8	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SC[6a])	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SC[6a]){1|C<4>}	C(C[5a]C[5a]2)(NO)(H)	124.1675	0.537	2	124.1675	0.288	2	124.1675	0.288	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]C)(N[5a]O[5a]){1|C<4>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	130.2120	0.000	1	128.5220	5.712	2	128.5220	5.712	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]C)(N[5a]O[5a]){5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.8320	0.000	1	128.5220	5.712	2	128.5220	5.712	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:C-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN){1|N<3>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	120.4630	0.000	1	120.4630	0.000	1	120.4630	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a])	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a]){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NN)(H)	130.6550	0.000	1	130.6550	0.000	1	129.9160	1.092	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a])	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a]){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NO)(H)	129.1770	0.000	1	129.1770	0.000	1	129.9160	1.092	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a])	C(C[5a]C[5a]2)(NN[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a]){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NN[5a])(H)	128.0120	0.000	1	128.0120	0.000	1	128.0120	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|N<2>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	124.6770	0.000	1	124.6770	0.000	1	124.6770	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(SC)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(SC){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.1220	0.000	1	133.1220	0.000	1	133.1220	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]N[5a])(OOs)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Os)(COO){1|H<1>,1|N<2>,1|N<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>}	C(C[5a]C[5a]N[5a])(OOs)(O)	137.2590	0.000	2	137.2590	0.000	2	137.2590	0.000	2	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	128.0665	3.417	8	128.0665	11.677	8	128.0665	11.677	8	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.7860	0.000	1	133.7900	2.016	2	131.8598	8.333	5	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.7940	0.000	1	133.7900	2.016	2	131.8598	8.333	5	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OH){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.9090	0.000	1	127.9090	0.000	1	131.8598	8.333	5	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.9050	2.872	2	131.9050	8.250	2	131.8598	8.333	5	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.0910	0.000	1	131.0910	0.000	1	132.2557	6.850	3	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.8380	3.415	2	132.8380	11.664	2	132.2557	6.850	3	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO){5|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.1510	3.267	2	132.1510	10.672	2	135.0754	13.587	5	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO){1|C<4>,2|C<3>}	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>}	C(C[5a]C[5a]N[5a])(OC)(O)	138.5965	0.593	2	138.5965	0.352	2	135.0754	13.587	5	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO){2|C<3>}	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>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.8820	0.000	1	133.8820	0.000	1	135.0754	13.587	5	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	123.6830	0.000	1	123.6830	0.000	1	123.6830	0.000	1	128.1247	12.607	110	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NS)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NS){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	121.1380	0.000	1	121.1380	0.000	1	121.1380	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.2090	0.000	1	125.2090	0.000	1	125.2090	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CC[6a]O)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CC[6a]O){5|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(O[5a]C[5a,6a]){1|O<2>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.8370	0.000	1	124.8370	0.000	1	124.8370	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CN){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.9273	2.318	3	123.9273	5.372	3	123.9273	5.372	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[6a]-3:C[5a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(OC)	C(C[6a]C[6a]N[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(CC[6a]O){1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(OC){1|H<1>,3|C<3>}	C(C[6a]C[6a]N[6a])(C[5a]C[5a]2)(O)	125.1840	0.000	1	125.1840	0.000	1	125.1840	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CN)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CN){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CC[6a]H)(H)	128.2680	0.000	1	128.2680	0.000	1	128.2680	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CN){1|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.9820	0.000	1	122.9820	0.000	1	122.9820	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O-1:	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])	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O){1|O<2>,2|C<3>}	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>}	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	134.6080	0.000	1	134.6080	0.000	1	134.6080	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.2237	0.995	3	130.2237	0.990	3	130.2237	0.990	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.1050	0.000	1	123.1050	0.000	1	123.1050	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(NCC)(O)	131.4470	0.000	1	131.5071	0.120	15	131.5071	0.120	15	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(NCC)(O)	131.6119	0.275	10	131.5071	0.120	15	131.5071	0.120	15	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(O[5a]C[5a]){1|H<1>,4|C<3>}	C(C[5a]C[5a]2)(NCC)(O)	131.2600	0.463	4	131.5071	0.120	15	131.5071	0.120	15	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:P-3:O-1:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C(C[5a]C[5a]2)(PC[6a]C)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(PC[6a]C)(O)	128.9530	0.113	2	128.9530	0.013	2	128.9530	0.013	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	129.2315	2.495	6	129.2315	6.226	6	129.2315	6.226	6	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O-1:	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])	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O){3|C<3>}	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>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	137.0840	0.000	1	137.0840	0.000	1	137.0840	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	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>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	136.7060	0.000	1	132.1840	17.274	3	131.0795	16.396	4	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	129.9230	1.969	2	132.1840	17.274	3	131.0795	16.396	4	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O){2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.7660	0.000	1	127.7660	0.000	1	131.0795	16.396	4	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:H-1:	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])	C(C[5a]C[5a]2)(NC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(NC[6a]O)(H)	124.6300	0.000	2	124.6300	0.000	2	124.6300	0.000	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	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])	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CNO){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<4>,3|C<3>}	C(C[5a]C[5a]2)(NHH)(O)	128.9600	0.000	1	128.9600	0.000	1	129.2221	5.319	7	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	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])	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	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>}	C(C[5a]C[5a]2)(NC[5a]H)(O)	130.4075	1.341	2	130.4075	1.799	2	129.2221	5.319	7	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	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])	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	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>}	C(C[5a]C[5a]2)(NHN)(O)	126.9240	0.000	1	126.9240	0.000	1	129.2221	5.319	7	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	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])	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	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>}	C(C[5a]C[5a]2)(NCH)(O)	125.4770	0.000	1	128.1800	14.612	2	129.2221	5.319	7	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	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])	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	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>}	C(C[5a]C[5a]2)(NCH)(O)	130.8830	0.000	1	128.1800	14.612	2	129.2221	5.319	7	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	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])	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO){2|C<3>}	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>}	C(C[5a]C[5a]2)(NHH)(O)	131.4960	0.000	1	131.4960	0.000	1	129.2221	5.319	7	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	127.0870	0.000	1	127.0870	0.000	1	127.3590	0.148	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(CC[6a]2)(H)	127.6310	0.000	1	127.6310	0.000	1	127.3590	0.148	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a])	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a]){2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(COO)(O)	129.0470	0.000	1	129.0470	0.000	1	129.0470	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[5a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[5a]O){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	125.9970	0.000	1	125.9970	0.000	1	125.9970	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O){5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.5057	2.035	3	128.5057	4.140	3	128.2723	1.728	8	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.9910	0.629	2	128.1123	1.183	4	128.2723	1.728	8	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.2335	0.252	2	128.1123	1.183	4	128.2723	1.728	8	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.2120	0.000	1	128.2120	0.000	1	128.2723	1.728	8	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CNO){5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	126.4810	0.000	1	126.4810	0.000	1	125.8133	1.202	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N-3:O-1:	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)(O[5a]N[5a])	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CNO){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(NHH)(O)	126.4110	0.000	1	126.4110	0.000	1	125.8133	1.202	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(NHH)(O)	124.5480	0.000	1	124.5480	0.000	1	125.8133	1.202	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	121.5090	0.000	1	121.5900	0.128	3	121.5900	0.128	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	121.6305	0.497	2	121.5900	0.128	3	121.5900	0.128	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C(C[5a]C[5a]2)(NCC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(NCC)(S)	126.6050	0.000	1	126.6050	0.000	1	126.6050	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-1:	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]C)(OC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.1010	2.273	2	128.6287	4.624	4	128.6287	4.624	4	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-1:	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]C)(OC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.1565	0.194	2	128.6287	4.624	4	128.6287	4.624	4	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a])	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a]){1|C<4>}	C(C[5a]C[5a]2)(NCH)(O)	129.1450	0.000	1	129.1450	0.000	1	129.1450	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.7920	0.000	1	123.7920	0.000	1	123.7920	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CC[6a]O){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.1495	5.246	2	125.1495	27.521	2	125.1495	27.521	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	126.2830	0.000	1	126.2830	0.000	1	126.2830	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a])	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a]){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	130.5520	0.284	5	130.5520	0.081	5	130.5520	0.081	5	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCH)(O)	119.6764	0.084	5	119.6764	0.007	5	119.6764	0.007	5	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	133.1590	0.000	1	133.1590	0.000	1	133.1590	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O){1|O<2>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	121.4720	0.000	1	121.4720	0.000	1	120.2985	2.754	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	119.1250	0.000	1	119.1250	0.000	1	120.2985	2.754	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.2460	0.000	1	128.2460	0.000	1	119.8353	10.165	9	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	118.7840	0.498	8	118.7840	0.248	8	119.8353	10.165	9	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[5a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[5a]O){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	124.2140	0.000	1	124.2140	0.000	1	124.2140	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.4160	0.000	1	124.4160	0.000	1	123.5445	1.519	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.6730	0.000	1	122.6730	0.000	1	123.5445	1.519	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(C[5a]C[5a]N[5a])(NC[6]H)(O)	129.8528	0.804	6	129.8528	0.647	6	129.8528	0.647	6	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	131.1770	0.000	1	131.1770	0.000	1	131.1770	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	135.7220	0.000	1	135.7220	0.000	1	135.7220	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.2340	0.000	2	125.2340	0.000	2	124.1463	3.549	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.9710	0.000	1	121.9710	0.000	1	124.1463	3.549	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	125.2760	0.000	1	125.2760	0.000	1	124.9888	3.016	11	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	125.9292	1.420	6	125.9292	2.017	6	124.9888	3.016	11	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	123.5065	1.402	4	123.5065	1.965	4	124.9888	3.016	11	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(H)	127.5624	0.293	5	127.5624	0.086	5	127.6946	1.028	10	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	129.2640	0.000	1	129.2640	0.000	1	127.6946	1.028	10	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	127.7613	1.600	3	127.7613	2.559	3	127.6946	1.028	10	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	126.5860	0.000	1	126.5860	0.000	1	127.6946	1.028	10	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	138.0970	0.000	1	138.0970	0.000	1	138.0970	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O)	C[5a](C[5a]N[5a]C)2(SS)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	C[5a](C[5a]N[5a]C)2(SS){1|C<4>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	131.9255	0.558	2	131.9255	0.311	2	131.9255	0.311	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH){4|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)	136.4750	0.000	1	136.4750	0.000	1	136.4750	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:O-1:	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])	C(C[5a]C[5a]N[5a])(COO)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO){2|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>}	C(C[5a]C[5a]N[5a])(COO)(O)	133.3813	0.561	3	133.3813	0.315	3	133.3813	0.315	3	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	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])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O){1|N<3>,2|C<3>}	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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	136.6960	0.458	2	136.6960	0.210	2	136.6960	0.210	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	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])	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO){2|C<3>}	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>}	C(C[5a]C[5a]N[5a])(NCH)(O)	135.1480	0.000	1	135.1480	0.000	1	135.1480	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH){1|O<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	127.3060	0.000	1	127.3060	0.000	1	127.3060	0.000	1	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	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])	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH){1|H<1>,1|N<3>,3|C<3>}	C[5a](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>}	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	126.8500	0.000	2	126.8500	0.000	2	126.8500	0.000	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(CCH)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(CCH){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	122.8660	0.146	2	122.8660	0.021	2	122.7822	0.092	6	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CCH)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CCH){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	122.7403	0.374	4	122.7403	0.140	4	122.7822	0.092	6	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NC)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NC){1|C<3>,1|O<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	125.8070	1.086	2	125.8070	1.180	2	125.8070	1.180	2	127.3829	19.939	157	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N-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])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|S<2>,2|C<3>}	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>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	126.5430	0.000	1	126.5430	0.000	1	126.5430	0.000	1	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N-2:	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])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){3|C<3>}	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>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	128.5316	2.357	5	128.5316	5.554	5	129.4468	9.469	6	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N-2:	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])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N){2|C<3>}	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>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	134.0230	0.000	1	134.0230	0.000	1	129.4468	9.469	6	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-3:N-2:	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])	C(C[5a]C[5a]2)(NHH)(NS)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNN){2|C<3>}	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>}	C(C[5a]C[5a]2)(NHH)(NS)	130.1570	0.000	1	130.1570	0.000	1	130.1570	0.000	1	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|S<2>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	129.1260	0.000	1	129.1260	0.000	1	127.4760	4.374	8	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	127.0332	2.556	5	127.0332	6.535	5	127.4760	4.374	8	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	127.7580	0.783	2	127.7580	0.614	2	127.4760	4.374	8	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCd)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(OCd)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCd){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(OCd)	125.4030	0.091	2	125.4030	0.008	2	124.1564	1.122	7	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OIr)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(OIr)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OIr){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(OIr)	124.3180	0.000	1	124.3180	0.000	1	124.1564	1.122	7	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ONi)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(ONi)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ONi){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(ONi)	123.4620	1.329	2	123.4620	1.767	2	124.1564	1.122	7	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(ORu)	123.5235	0.238	2	123.5235	0.057	2	124.1564	1.122	7	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[6a]-3:C[5a]-3:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu){1|C<4>,2|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(ORu)	124.5080	1.594	2	124.5080	2.540	2	124.5080	2.540	2	126.8520	8.484	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(OCu)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(OCu){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	127.4830	0.363	2	127.4830	0.132	2	127.4830	0.132	2	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(ONi)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(ONi){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	123.2460	0.612	2	123.2460	0.375	2	125.8387	20.353	3	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C-3:C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(OZn)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(OZn){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	131.0240	0.000	1	131.0240	0.000	1	125.8387	20.353	3	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NS)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NS){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	123.5330	0.000	1	123.5330	0.000	1	123.5330	0.000	1	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCC)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CN)	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCC){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CN){3|C<3>}	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	123.8600	0.000	1	123.8600	0.000	1	123.8600	0.000	1	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCC)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCC){3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CC[6a]O)(CNO)	130.4490	0.000	1	130.4490	0.000	1	130.4490	0.000	1	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	126.0570	0.000	1	126.0570	0.000	1	127.1655	2.458	2	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	128.2740	0.000	1	128.2740	0.000	1	127.1655	2.458	2	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCo)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Co)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCo){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Co)	124.7832	1.112	6	124.7832	1.237	6	124.4709	0.718	21	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCo)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCoC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCo){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCoC)	125.2190	0.054	2	125.2190	0.003	2	124.4709	0.718	21	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCu)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCuC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCu){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCuC)	123.4480	0.059	2	123.4480	0.004	2	124.4709	0.718	21	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OFe)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Fe)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OFe){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Fe)	123.6950	0.933	2	123.6950	0.871	2	124.4709	0.718	21	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ONi)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Ni)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ONi){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Ni)	124.5853	0.186	3	124.5853	0.035	3	124.4709	0.718	21	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ONi)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NNiC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ONi){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NNiC)	124.6340	0.000	1	124.6340	0.000	1	124.4709	0.718	21	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Ru)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]Ru)	124.4647	0.837	4	124.4647	0.701	4	124.4709	0.718	21	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OZn)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NZnC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OZn){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NZnC)	124.2170	0.000	1	124.2170	0.000	1	124.4709	0.718	21	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	127.6035	0.261	2	127.6035	0.068	2	127.6035	0.068	2	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C-3:	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])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]C){2|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>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	133.7350	0.000	1	133.7350	0.000	1	133.7350	0.000	1	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Au)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Au)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC){1|Au<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.3275	0.759	4	125.3275	0.575	4	126.6921	8.078	20	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	132.1492	0.774	4	132.1492	0.599	4	126.6921	8.078	20	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CN)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CN){1|Ni<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.3089	0.372	8	125.3089	0.139	8	126.6921	8.078	20	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.3660	0.154	4	125.3660	0.024	4	126.6921	8.078	20	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]C)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]C)(CC[6a]C[5]){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC){1|Au<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.3480	0.926	4	126.3480	0.857	4	126.3480	0.857	4	125.9779	6.588	58	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C-3:Si-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CSiC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC)	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CSiC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]B)(SiC3)	127.5730	0.000	1	127.5730	0.000	1	127.5730	0.000	1	124.9207	3.109	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N-3:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OCu)	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OCu){1|C<4>}	C(C[5a]C[5a]2)(NC[6a]Cu)(CCHH)	122.7640	0.000	1	122.7640	0.000	1	122.7640	0.000	1	124.9207	3.109	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)2(CCHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)2(CCHH)	126.9800	2.049	2	126.9800	4.199	2	126.9800	4.199	2	124.9207	3.109	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCu)	C(C[5a]C[5a]2)(NCuH)(CH3)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCu){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NCuH)(CH3)	123.3590	0.000	1	123.3590	0.000	1	124.3439	1.024	8	124.9207	3.109	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OMo)	C(C[5a]C[5a]2)(NMoN)(CH3)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OMo){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NMoN)(CH3)	124.5667	0.340	3	124.5667	0.116	3	124.3439	1.024	8	124.9207	3.109	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu)	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NC[6a]Ru)(CCHH)	125.2735	1.691	2	125.2735	2.858	2	124.3439	1.024	8	124.9207	3.109	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OZn)	C(C[5a]C[5a]2)(NZnC)(CH3)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OZn){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NZnC)(CH3)	123.7110	0.000	1	123.7110	0.000	1	124.3439	1.024	8	124.9207	3.109	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:C-4:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]C)(OMo)	C(C[5a]C[5a]2)(NMoN)(CH3)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCN){1|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]C)(OMo){1|C<2>,1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(NMoN)(CH3)	123.4340	0.000	1	123.4340	0.000	1	124.3439	1.024	8	124.9207	3.109	12	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	122.8970	0.000	1	122.8970	0.000	1	122.8970	0.000	1	125.7476	21.714	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CCHH)(O)	126.1570	0.000	1	126.1570	0.000	1	128.6030	6.193	3	125.7476	21.714	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	131.1320	0.000	1	131.1320	0.000	1	128.6030	6.193	3	125.7476	21.714	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC){2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	128.5200	0.000	1	128.5200	0.000	1	128.6030	6.193	3	125.7476	21.714	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	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])	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO){3|C<3>}	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>}	C(C[5a]C[5a]2)(CH3)(O)	129.1530	0.000	1	129.1530	0.000	1	129.6003	2.983	3	125.7476	21.714	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	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])	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO){2|C<3>}	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>}	C(C[5a]C[5a]2)(CH3)(O)	131.5070	0.000	1	131.5070	0.000	1	129.6003	2.983	3	125.7476	21.714	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	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])	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO){2|C<3>}	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>}	C(C[5a]C[5a]2)(CCHH)(O)	128.1410	0.000	1	128.1410	0.000	1	129.6003	2.983	3	125.7476	21.714	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	119.9897	0.500	3	119.9897	0.250	3	119.9897	0.250	3	125.7476	21.714	10	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(ORu)	C(C[5a]C[5a]2)(CH3)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(ORu){1|C<4>}	C(C[5a]C[5a]2)(CH3)(ORu)	123.4970	0.000	1	123.4970	0.000	1	123.4970	0.000	1	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OBa)	C(C[5a]C[5a]2)(CCHH)(OBa)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OBa){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCHH)(OBa)	122.3990	0.000	1	122.3990	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCd)	C(C[5a]C[5a]2)(CCHH)(OCd)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCd){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCHH)(OCd)	123.1640	0.000	1	123.1640	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCo)	C(C[5a]C[5a]2)(CH3)(OCo)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OCo){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(OCo)	123.4810	0.000	1	123.4810	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OIr)	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OIr){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CC[6a]HH)(OIr)	123.6595	0.354	2	123.6595	0.126	2	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OIr)	C(C[5a]C[5a]2)(CH3)(OIr)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OIr){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(OIr)	124.3050	0.000	1	124.3050	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OMo)	C(C[5a]C[5a]2)(CCFF)(OMo)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OMo){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCFF)(OMo)	118.6170	0.000	1	118.6170	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OMo)	C(C[5a]C[5a]2)(CCHH)(OMo)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OMo){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCHH)(OMo)	121.8310	0.091	2	121.8310	0.008	2	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ONi)	C(C[5a]C[5a]2)(CH3)(ONi)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ONi){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(ONi)	123.4520	0.000	1	123.4520	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORh)	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORh){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CC[6a]2H)(ORh)	123.0950	0.000	1	123.0950	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORh)	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORh){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CC[6a]HH)(ORh)	122.2835	0.602	2	122.2835	0.362	2	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORh)	C(C[5a]C[5a]2)(CH3)(ORh)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORh){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(ORh)	124.5620	0.000	1	124.5620	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu)	C(C[5a]C[5a]2)(CCHH)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCHH)(ORu)	123.6140	0.351	3	123.6140	0.123	3	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu)	C(C[5a]C[5a]2)(CClHH)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CClHH)(ORu)	122.9800	0.000	1	122.9800	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OSn)	C(C[5a]C[5a]2)(CCHH)(OSn)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OSn){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCHH)(OSn)	124.0110	0.000	1	124.0110	0.000	1	122.9714	1.761	19	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6]-4:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu)	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	123.2150	0.713	5	123.2150	0.508	5	123.2150	0.508	5	123.0411	1.424	25	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:2:	4:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:O-2:	C[3x6]-4:C[5a]-3:O-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[3x6]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu)	C(C[3x6]C[6,6]3)(C[5a]C[5a]2)(ORu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[3x6]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(ORu){1|C<4>,2|C<3>}	C(C[3x6]C[6,6]3)(C[5a]C[5a]2)(ORu)	120.2260	0.000	1	120.2260	0.000	1	120.2260	0.000	1	120.2260	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(CHO)	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(CHO){1|H<1>,5|C<3>}	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[5a]C[5a,6]C[5a])(H)(O)	124.7500	0.000	1	124.7500	0.000	1	124.7500	0.000	1	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	121.5800	1.662	3	121.5800	2.761	3	121.5800	2.761	3	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|C<4>,1|F<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	125.4490	0.000	1	125.7415	0.171	2	125.7873	0.092	3	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	126.0340	0.000	1	125.7415	0.171	2	125.7873	0.092	3	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	125.8790	0.000	1	125.8790	0.000	1	125.7873	0.092	3	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<4>,1|S<4>}	C(C[5a]C[5a]2)(H)(O)	127.0605	2.420	2	127.0605	5.858	2	129.3169	5.949	8	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(H)(O)	134.0760	0.000	1	134.0760	0.000	1	129.3169	5.949	8	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(H)(O)	130.7960	0.000	1	130.7960	0.000	1	129.3169	5.949	8	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO){1|C<4>}	C(C[5a]C[5a]2)(H)(O)	128.9140	0.107	2	128.9140	0.012	2	129.3169	5.949	8	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(H)(O)	128.8570	0.079	2	128.8570	0.006	2	129.3169	5.949	8	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO){1|H<1>}	C(C[5a]C[5a]2)(O)2	129.2460	1.409	2	129.2460	1.984	2	129.2460	1.984	2	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(H)(O)	123.7085	0.071	2	123.7085	0.005	2	123.7085	0.005	2	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(H)(O)	125.4490	0.000	1	125.4490	0.000	1	125.4490	0.000	1	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(H)(O)	124.7030	0.000	1	124.7030	0.000	1	124.7030	0.000	1	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]2)(H)(O)	124.6245	0.470	2	124.6245	0.221	2	124.6245	0.221	2	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|O<2>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(H)(O)	126.0050	0.000	1	125.9026	0.405	7	125.7222	1.016	10	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C(C[5a]C[5a]2)(H)(O)	126.6010	0.000	1	125.9026	0.405	7	125.7222	1.016	10	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|I<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|I<1>,1|O<2>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(H)(O)	126.5160	0.000	1	125.9026	0.405	7	125.7222	1.016	10	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|I<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|I<1>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(H)(O)	124.7110	0.000	1	125.9026	0.405	7	125.7222	1.016	10	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]2)(H)(O)	125.8283	0.245	3	125.9026	0.405	7	125.7222	1.016	10	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|I<1>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(H)(O)	124.3140	0.327	2	124.3140	0.107	2	125.7222	1.016	10	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(H)(O)	127.2760	0.000	1	127.2760	0.000	1	125.7222	1.016	10	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	128.7440	0.000	1	128.7440	0.000	1	128.3505	4.692	4	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<3>,1|C<4>,1|N<2>}	C(C[5a]C[5a]2)(H)(O)	129.1320	0.000	1	129.1320	0.000	1	128.3505	4.692	4	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6]H){1|C<3>,1|C<4>,1|N<2>}	C(C[5a]C[5a]2)(H)(O)	130.2750	0.000	1	130.2750	0.000	1	128.3505	4.692	4	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	125.2510	0.000	1	125.2510	0.000	1	128.3505	4.692	4	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(H)(O)	126.4420	0.000	1	126.4420	0.000	1	126.4420	0.000	1	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[6]C[6]2)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO){1|C<3>,2|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	C(C[5a]C[5a]2)(H)(O)	128.1140	0.000	1	128.1140	0.000	1	128.1140	0.000	1	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	131.4720	0.000	1	131.4720	0.000	1	131.4720	0.000	1	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(CHO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(CHO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	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>}	C(C[5a]C[5a]N[5a])(H)(O)	128.5400	0.000	1	128.5400	0.000	1	128.5400	0.000	1	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[6]C[6]2)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	130.3075	3.044	2	130.3075	9.267	2	130.3075	9.267	2	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(C[6a]C[6a]2)	C(C[5a]N[5,5a]C[5a])(H)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	C(C[5a]N[5,5a]C[5a])(H)(O)	129.9100	0.339	2	129.9100	0.115	2	129.9100	0.115	2	126.9405	8.174	45	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	C(C[5a]C[5a,5a]C[5a])(OC)(O)	128.1390	0.000	1	128.1390	0.000	1	128.1390	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(CC[6]C)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(CC[6]C){1|C<4>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	130.0540	0.000	1	130.0540	0.000	1	130.0540	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C[6a])(COO){1|N<3>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	128.8960	0.000	1	128.8960	0.000	1	128.8960	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC){2|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	126.6880	0.000	1	126.6880	0.000	1	126.6880	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO){2|C<4>,3|C<3>}	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	124.7960	0.000	1	124.7960	0.000	1	124.7960	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	128.8160	0.000	1	128.8160	0.000	1	128.8160	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.3140	0.000	1	123.8737	0.673	3	125.9449	8.557	12	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	123.6535	1.027	2	123.8737	0.673	3	125.9449	8.557	12	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.6450	0.000	1	125.6450	0.000	1	125.9449	8.557	12	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.3972	2.221	6	125.3972	4.931	6	125.9449	8.557	12	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	132.4790	0.000	1	132.4790	0.000	1	125.9449	8.557	12	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){1|N<2>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.2110	0.000	1	129.2110	0.000	1	125.9449	8.557	12	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(COO)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(COO){1|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.4020	0.000	1	129.4020	0.000	1	129.4020	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.7125	0.457	2	130.7867	0.121	3	128.8986	5.054	7	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	130.9350	0.000	1	130.7867	0.121	3	128.8986	5.054	7	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.2570	2.991	2	127.4825	3.788	4	128.8986	5.054	7	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.7080	0.133	2	127.4825	3.788	4	128.8986	5.054	7	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.6980	0.000	1	126.6980	0.000	1	127.8785	2.787	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.0590	0.000	1	129.0590	0.000	1	127.8785	2.787	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.6660	0.000	1	125.6660	0.000	1	125.7846	3.821	8	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.9270	0.000	1	126.4040	1.644	3	125.7846	3.821	8	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.1425	0.124	2	126.4040	1.644	3	125.7846	3.821	8	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	122.0490	0.000	1	125.4950	10.643	3	125.7846	3.821	8	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.2180	1.864	2	125.4950	10.643	3	125.7846	3.821	8	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.9140	0.000	1	124.9140	0.000	1	125.7846	3.821	8	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(COO)	C[5a](N[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a](N[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.5580	0.000	1	128.5580	0.000	1	128.5580	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CC[6a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CC[6a]C){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.1920	0.000	1	125.1920	0.000	1	127.1525	7.687	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO){1|C<2>,1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.1130	0.000	1	129.1130	0.000	1	127.1525	7.687	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|B<4>,1|C<2>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.8610	0.880	2	124.3187	1.781	6	126.0688	7.482	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|B<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.0475	0.765	4	124.3187	1.781	6	126.0688	7.482	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(COO)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(COO){1|C<4>,1|N<3>,4|C<3>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	130.5440	0.000	1	130.5440	0.000	1	126.0688	7.482	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(COO)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(COO){1|C<4>,5|C<3>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.2810	0.000	1	127.2810	0.000	1	126.0688	7.482	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO){2|C<3>,2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>,3|C<4>}	C(C[5a]C[5a]2)(OC)(O)	128.4755	2.641	2	128.4755	6.975	2	126.0688	7.482	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|N<2>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6520	0.000	1	125.3007	2.549	3	125.1948	3.480	11	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.6250	1.536	2	125.3007	2.549	3	125.1948	3.480	11	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.3652	1.215	6	124.3652	1.476	6	125.1948	3.480	11	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.6150	0.000	1	125.6150	0.000	1	125.1948	3.480	11	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.4350	0.000	1	129.4350	0.000	1	125.1948	3.480	11	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6880	0.000	1	126.6880	0.000	1	127.1840	0.492	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	127.6800	0.000	1	127.6800	0.000	1	127.1840	0.492	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<4>}	C(C[5a]C[5a]2)(OC)(O)	128.5757	0.761	8	128.5757	0.579	8	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.3140	0.560	2	125.3140	0.314	2	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CC[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CC[6a]2){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[5a]C[5a]2)(OC)(O)	133.3680	0.000	1	133.3680	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.9040	0.000	1	129.9040	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	C(C[5a]C[5a]2)(OH)(O)	132.5120	0.000	1	132.5120	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[5a]O){1|N<3>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	132.5550	0.000	1	132.5550	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.1470	0.000	1	124.1470	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.2470	0.000	1	122.2470	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	124.2251	1.301	15	125.3206	4.557	23	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	127.5700	0.694	2	125.3206	4.557	23	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	124.5260	0.195	2	125.3206	4.557	23	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	128.7010	0.558	4	125.3206	4.557	23	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O){1|N<3>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.7357	0.199	3	126.7357	0.039	3	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.4775	1.091	2	127.7205	2.118	4	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.3940	0.000	1	127.7205	2.118	4	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.5330	0.000	1	127.7205	2.118	4	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.7490	0.000	1	128.7490	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.0095	0.418	2	126.0095	0.175	2	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.2635	0.609	2	127.2635	0.371	2	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.1750	0.000	1	126.1750	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.5160	0.000	1	125.5160	0.000	1	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.5475	2.021	4	125.5475	4.085	4	126.6071	6.521	57	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S-2:S-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O)	C(C[5a]C[5a]2)(SC)(S)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O){1|C<3>}	C(C[5a]C[5a]2)(SC)(S)	122.2910	0.000	1	122.2910	0.000	1	122.2910	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.0330	0.214	3	125.0330	0.046	3	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.9140	1.161	4	125.1939	3.001	9	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|S<2>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.0910	0.000	1	125.1939	3.001	9	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|Zn<5>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|Zn<5>,1|N<3>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.7495	0.915	4	125.1939	3.001	9	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.7130	0.000	1	124.7130	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<2>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.1770	1.792	3	127.1770	3.213	3	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){2|C<4>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.3290	0.000	1	129.3290	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.5580	0.000	1	128.5580	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.2900	0.000	1	125.2900	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.6400	0.000	1	125.6400	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.3660	0.000	1	125.3660	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.1235	2.849	2	126.1235	8.116	2	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,1|H<1>,2|C<3>,2|F<1>}	C(C[5a]C[5a]2)(OC)(O)	127.4675	2.828	4	128.3830	3.863	10	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){2|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.2287	0.705	3	128.3830	3.863	10	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.7580	0.585	3	128.3830	3.863	10	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.2730	0.000	1	128.2730	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6450	0.000	1	126.6450	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|Cl<1>,1|N<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.4560	0.000	1	128.7385	1.030	2	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.0210	0.000	1	128.7385	1.030	2	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.2890	0.000	1	128.2890	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.7183	2.746	3	129.7183	7.540	3	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.7990	0.000	1	123.7990	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.2670	0.000	1	128.2670	0.000	1	126.9826	5.124	43	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.5440	0.000	1	124.5440	0.000	1	124.2047	4.313	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(NCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.0450	0.000	1	125.0450	0.000	1	124.2047	4.313	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(NCH){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.0440	0.656	2	122.0440	0.431	2	124.2047	4.313	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCC){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6955	1.450	2	126.6955	2.103	2	124.2047	4.313	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NCH){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.5122	1.043	6	123.5122	1.089	6	124.2047	4.313	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.1960	0.000	1	126.8025	5.162	2	124.2047	4.313	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NC[6a]C){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.4090	0.000	1	126.8025	5.162	2	124.2047	4.313	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NHH){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	121.3240	0.000	1	121.3240	0.000	1	124.2047	4.313	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.5776	1.895	9	127.6345	2.629	12	126.9002	4.026	16	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.8053	0.191	3	127.6345	2.629	12	126.9002	4.026	16	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.9050	0.000	1	125.1873	1.356	3	126.9002	4.026	16	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.8285	1.392	2	125.1873	1.356	3	126.9002	4.026	16	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.2280	0.000	1	123.2280	0.000	1	126.9002	4.026	16	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(N[6]C[6]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(N[6]C[6]2){3|C<4>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	123.9410	0.000	1	123.9410	0.000	1	123.9410	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){2|C<4>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.0060	0.000	1	123.0060	0.000	1	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.2740	0.000	1	124.6390	3.726	2	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.0040	0.000	1	124.6390	3.726	2	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.8565	0.687	4	125.5454	0.838	5	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	124.3010	0.000	1	125.5454	0.838	5	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	124.4290	0.000	1	127.3360	16.901	2	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	130.2430	0.000	1	127.3360	16.901	2	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.9115	1.537	2	127.6638	2.172	5	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.8320	0.754	3	127.6638	2.172	5	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]O){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.0960	0.000	1	129.0960	0.000	1	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	123.5270	0.741	2	123.5270	0.549	2	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	127.6820	0.000	1	127.6820	0.000	1	126.1492	4.920	19	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:S-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(SC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(SC)(O)	126.3500	0.000	1	126.3500	0.000	1	126.3500	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	124.1720	0.000	1	124.1720	0.000	1	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	130.8630	0.000	1	130.8630	0.000	1	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	123.2010	0.000	1	123.2010	0.000	1	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.6095	0.552	2	127.1322	0.466	4	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.6550	0.426	2	127.1322	0.466	4	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	124.6890	0.000	1	124.6890	0.000	1	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.1195	2.091	2	128.1195	4.372	2	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.1195	0.196	2	126.1195	0.038	2	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.2050	0.000	1	125.2050	0.000	1	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.0615	0.173	2	129.0615	0.030	2	126.8840	4.584	15	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(C[5a]C[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|Zn<5>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(C[5a]C[5a]C){1|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.0655	1.008	4	127.0655	1.017	4	127.0655	1.017	4	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO){1|C<4>,1|O<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	118.3760	0.000	1	118.3760	0.000	1	124.9007	17.737	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	123.0400	0.000	1	123.0400	0.000	1	124.9007	17.737	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	125.1280	0.000	1	125.1280	0.000	1	124.9007	17.737	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|S<2>}	C(C[5a]C[5a]2)(OC)(O)	129.2210	0.000	1	129.2210	0.000	1	124.9007	17.737	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	123.9410	0.000	1	123.9410	0.000	1	124.9007	17.737	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	129.6980	0.000	1	129.6980	0.000	1	124.9007	17.737	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]N[5a]C){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.3240	0.000	1	129.3240	0.000	1	127.4567	14.984	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(C[5a]N[5a]S)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|N<2>,1|S<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(C[5a]N[5a]S){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	130.0400	0.000	1	130.0400	0.000	1	127.4567	14.984	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(C[5a]S[5a]N)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.0060	0.000	1	123.0060	0.000	1	127.4567	14.984	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.9760	0.000	1	123.9760	0.000	1	123.9760	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	C(C[5a]C[5a]2)(OC)(O)	127.3323	1.383	6	127.3323	1.913	6	127.3054	1.499	8	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	127.2245	0.954	2	127.2245	0.910	2	127.3054	1.499	8	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(COO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(COO){1|C<4>,1|N<3>,4|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]C){2|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	121.8010	0.000	1	121.8010	0.000	1	121.8010	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(COO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(COO){1|C<4>,5|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	123.0500	0.000	1	123.0500	0.000	1	123.0500	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	120.4130	0.000	1	120.4130	0.000	1	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.5770	0.000	1	124.5770	0.000	1	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.0406	1.086	5	126.0406	1.180	5	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.0400	0.000	1	127.6480	3.538	3	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.3960	0.000	1	127.6480	3.538	3	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.5080	0.000	1	127.6480	3.538	3	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.3850	0.000	1	124.3850	0.000	1	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O){4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.1910	0.000	1	124.1910	0.000	1	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.8550	0.000	1	126.8550	0.000	1	125.6591	4.858	13	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.1050	0.000	1	122.1050	0.000	1	125.5943	14.069	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.1170	0.000	1	125.1170	0.000	1	125.5943	14.069	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.5610	0.000	1	129.5610	0.000	1	125.5943	14.069	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHN){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(NC[6a])(H)	124.7110	0.000	1	124.7110	0.000	1	124.7110	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){4|C<3>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.7720	0.000	1	127.7720	0.000	1	128.4527	6.709	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	130.7190	0.000	1	127.5793	7.520	3	128.4527	6.709	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.0095	0.504	2	127.5793	7.520	3	128.4527	6.709	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.9285	4.290	2	130.1312	8.333	4	128.4527	6.709	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	131.3340	0.899	2	130.1312	8.333	4	128.4527	6.709	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	C(C[5a]C[5a]2)(OC)(O)	127.2440	0.000	1	127.2440	0.000	1	128.4527	6.709	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])2(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])2(COO){5|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.2480	0.000	1	126.2480	0.000	1	128.4527	6.709	10	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	124.5060	0.000	1	124.5793	0.129	3	125.1718	3.433	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.2620	0.000	1	124.5793	0.129	3	125.1718	3.433	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|N<2>}	C(C[5a]C[5a]2)(OC)(O)	124.9700	0.000	1	124.5793	0.129	3	125.1718	3.433	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OH)(O)	124.2500	0.000	1	124.2500	0.000	1	125.1718	3.433	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]N)2(COO)	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]C)(NHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|P<4>}	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]C)(NHH){1|N<3>,1|O<1>,2|O<2>}	C(C[5a]C[5a]2)(OC)(O)	126.5215	3.371	2	126.5215	11.362	2	125.1718	3.433	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(NN)(H)	126.0470	0.000	1	126.0470	0.000	1	125.4950	0.255	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]2)(NO)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHN){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(NO)(H)	125.2190	0.232	2	125.2190	0.054	2	125.4950	0.255	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|S<2>,2|C<3>,2|H<1>,2|N<2>}	C(C[5a]C[5a]2)(OC)(O)	130.3090	0.000	1	130.3090	0.000	1	130.3090	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.2547	0.987	3	133.2547	0.974	3	133.2547	0.974	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(C[6a]C[6a]2){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.8400	0.000	1	129.8400	0.000	1	129.8400	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5])(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5])(C[5a]N[5a]C){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.8275	0.779	2	131.8275	0.606	2	131.8275	0.606	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.0710	0.000	1	129.0710	0.000	1	131.4923	2.912	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.2493	1.419	4	132.2493	2.012	4	131.4923	2.912	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.8860	0.000	1	130.8860	0.000	1	131.4923	2.912	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(NN)(O)	132.5890	0.000	1	132.5890	0.000	1	132.5890	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.0620	0.000	1	132.5397	0.611	6	132.5397	0.611	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|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<2>,3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.3570	0.000	1	132.5397	0.611	6	132.5397	0.611	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.9547	0.223	4	132.5397	0.611	6	132.5397	0.611	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.9190	0.000	1	133.9190	0.000	1	132.9590	1.573	9	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.1240	1.106	2	132.4348	1.321	4	132.9590	1.573	9	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.7455	0.916	2	132.4348	1.321	4	132.9590	1.573	9	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.4200	0.000	1	133.4200	0.000	1	132.9590	1.573	9	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.1565	0.754	2	134.1565	0.569	2	132.9590	1.573	9	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|O<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.2400	0.000	1	131.2400	0.000	1	132.9590	1.573	9	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.9670	0.000	1	129.9670	0.000	1	129.9670	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN){3|C<3>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	128.1380	0.000	1	128.1380	0.000	1	128.1380	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(NN)(O)	132.8260	0.430	2	132.8260	0.185	2	133.8043	2.964	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(NC[5])(O)	135.7610	0.000	1	135.7610	0.000	1	133.8043	2.964	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.1380	0.000	1	128.1380	0.000	1	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.4780	0.000	1	131.2425	1.169	2	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.0070	0.000	1	131.2425	1.169	2	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.3990	0.000	1	130.1315	0.143	2	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.8640	0.000	1	130.1315	0.143	2	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.6995	1.101	2	133.8410	0.666	3	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.1240	0.000	1	133.8410	0.666	3	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	135.4370	0.935	2	134.6393	4.721	7	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|Cl<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cl<1>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	135.5850	0.760	3	134.6393	4.721	7	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.4230	3.538	2	134.6393	4.721	7	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.9595	1.026	2	133.9595	1.053	2	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(COO)	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(COO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.3440	0.000	1	128.3440	0.000	1	132.8415	7.194	18	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO){1|N<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NOO){1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	128.9200	0.000	1	128.9200	0.000	1	128.9200	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(N[5a]C[5a]2){2|Br<1>,1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.1360	0.000	1	131.1360	0.000	1	131.5530	5.636	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2){1|Cl<1>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.4150	0.000	1	131.7615	11.012	2	131.5530	5.636	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.1080	0.000	1	131.7615	11.012	2	131.5530	5.636	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(N[6]C[6]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(N[6]C[6]2){2|C<4>,6|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.6130	0.000	1	131.6130	0.000	1	131.6130	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]N[5a]C){1|O<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.5855	1.074	2	133.5855	1.154	2	133.5855	1.154	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	C(C[5a]N[5a,5a]C[5a])(OC)(O)	134.3280	0.000	1	134.3280	0.000	1	134.3280	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO){2|C<4>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	131.0450	0.467	2	131.0450	0.218	2	131.0450	0.218	2	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	129.6370	0.000	1	129.6370	0.000	1	129.8983	0.060	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	130.0290	0.132	2	130.0290	0.017	2	129.8983	0.060	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO)	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO){2|C<4>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	126.9300	0.000	1	126.9300	0.000	1	126.9300	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	125.6480	0.000	1	125.6480	0.000	1	129.0237	6.430	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	131.9690	0.000	1	129.5527	8.596	3	129.0237	6.430	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	126.2910	0.000	1	129.5527	8.596	3	129.0237	6.430	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	130.3980	0.000	1	129.5527	8.596	3	129.0237	6.430	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	130.6670	0.000	1	130.6670	0.000	1	129.0237	6.430	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){1|C<3>,1|N<2>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	129.1690	0.000	1	129.1690	0.000	1	129.0237	6.430	6	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])(NN)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(NN)(H)	127.2020	0.000	1	127.2020	0.000	1	127.2020	0.000	1	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.0050	0.000	1	131.0050	0.000	1	129.0590	5.258	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.6410	0.000	1	129.6410	0.000	1	129.0590	5.258	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.5310	0.000	1	126.5310	0.000	1	129.0590	5.258	3	127.5314	10.725	366	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-2:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CC)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC)2	127.0970	0.000	1	127.0970	0.000	1	127.0970	0.000	1	126.3248	3.777	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-2:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(OZn)(OC)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<2>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(OZn)(OC)	124.4420	1.105	4	124.4420	1.221	4	124.4420	1.221	4	126.3248	3.777	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-2:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(OZn)(OC)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Zn<5>,5|C<3>}	C(C[5a]C[5a]2)(OZn)(OC)	128.0145	0.344	4	128.0145	0.118	4	128.0145	0.118	4	126.3248	3.777	9	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	125.0110	0.000	1	125.0110	0.000	1	125.8500	1.408	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	126.6890	0.000	1	126.6890	0.000	1	125.8500	1.408	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(CC[6a]O){1|O<1>,5|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	124.6135	0.070	2	124.6135	0.005	2	124.6135	0.005	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	124.7690	0.000	1	124.7690	0.000	1	124.7690	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	126.3910	0.000	1	126.3910	0.000	1	126.5203	7.438	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5a]C)(H)	129.3100	0.000	1	129.3100	0.000	1	126.5203	7.438	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCO)(H)	123.8600	0.000	1	123.8600	0.000	1	126.5203	7.438	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	128.0410	0.000	1	128.0410	0.000	1	128.0410	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	130.7337	0.683	3	130.7337	0.466	3	130.5325	0.473	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	129.9290	0.000	1	129.9290	0.000	1	130.5325	0.473	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	128.4440	0.477	2	127.7407	1.598	3	127.7407	1.598	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	126.3340	0.000	1	127.7407	1.598	3	127.7407	1.598	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CFF)(H)	122.4310	0.000	1	122.4310	0.000	1	124.7618	8.093	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]N[6a]2)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]N[6a]2){1|C<4>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	126.2750	0.365	2	126.2750	0.133	2	124.7618	8.093	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	121.2340	0.000	1	121.2340	0.000	1	124.7618	8.093	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	121.7360	0.000	1	121.7360	0.000	1	124.7618	8.093	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	129.4620	0.000	1	129.4620	0.000	1	124.7618	8.093	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCH){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	125.3405	1.464	2	125.3405	2.145	2	124.7618	8.093	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.0645	0.442	2	126.0645	0.195	2	128.9771	4.128	7	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	130.1422	0.453	5	130.1422	0.205	5	128.9771	4.128	7	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]N[5a,6]C[6a])(CC[6a]O)	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]N[5a,6]C[6a])(CC[6a]O){1|B<4>,5|C<3>}	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<3>,2|F<1>,2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.8600	0.000	1	124.8600	0.000	1	124.8600	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|C<3>,1|O<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H){1|N<3>,3|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	126.2220	0.000	1	126.2220	0.000	1	126.2220	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[5a]O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[5a]O){2|C<3>,2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,5|H<1>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	128.4300	0.000	1	128.4300	0.000	1	128.4300	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O){4|C<3>}	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.5570	0.000	1	128.5570	0.000	1	126.4380	5.772	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O){2|C<3>,2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2){2|C<4>,3|C<3>,4|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.8280	0.000	1	123.8280	0.000	1	126.4380	5.772	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[6a]O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[6a]O){2|C<3>,2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,5|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.9290	0.000	1	126.9290	0.000	1	126.4380	5.772	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(CCH)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(CCH){1|B<4>,1|N<2>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	122.8510	0.000	1	122.8510	0.000	1	122.8510	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	128.8210	0.000	1	128.8210	0.000	1	128.8210	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.6090	0.000	1	123.6090	0.000	1	123.6090	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CC[6a]O){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.4120	0.000	1	126.8490	25.390	2	126.8490	25.390	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CC[6a]O){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|Cl<1>,1|C<2>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.2860	0.000	1	126.8490	25.390	2	126.8490	25.390	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CC[6a]2)(H)	125.2610	2.451	2	125.2610	6.007	2	125.5148	3.054	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH)	C(C[5a]C[5a]2)(CSiB)(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH){1|H<1>}	C(C[5a]C[5a]2)(CSiB)(H)	123.4255	0.197	2	123.4255	0.039	2	125.5148	3.054	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	126.8285	0.883	2	126.8285	0.780	2	125.5148	3.054	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){3|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	126.7900	0.000	1	126.7900	0.000	1	125.5148	3.054	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(CC[6a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){3|C<3>}	C(C[5a]C[5a]2)(CC[6a]2)(H)	126.2980	0.000	1	126.2980	0.000	1	125.5148	3.054	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O){2|C<3>}	C(C[5a]C[5a]2)(COO)(O)	124.7640	0.000	1	124.7640	0.000	1	124.7640	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|N<3>,2|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	133.7810	0.000	1	133.7810	0.000	1	130.1490	26.383	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[5a]O){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO){1|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	126.5170	0.000	1	126.5170	0.000	1	130.1490	26.383	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.8937	2.222	4	127.8937	4.937	4	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|S<2>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.7830	0.000	1	128.7830	0.000	1	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	131.3660	0.000	1	131.3660	0.000	1	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	121.1840	0.000	1	121.1840	0.000	1	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.7760	0.000	1	122.7760	0.000	1	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CSS){1|S<2>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.8120	0.000	1	122.8120	0.000	1	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.3280	0.000	1	125.3280	0.000	1	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.9320	0.000	1	127.9320	0.000	1	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCH){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.8690	0.225	2	123.8690	0.051	2	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCH){3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.2910	0.180	2	125.2910	0.032	2	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.3600	0.628	3	124.3600	0.394	3	125.7309	7.727	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(NHH)(O)	132.2000	0.000	1	132.2000	0.000	1	132.2000	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	126.3770	0.000	1	126.3770	0.000	1	126.3770	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[5a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	128.3370	0.000	1	128.3370	0.000	1	128.3370	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.0910	0.000	1	126.0910	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O){5|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.4570	0.000	1	126.4570	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O){5|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|Br<1>,1|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.1890	0.000	1	123.9095	3.274	2	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O){5|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|H<1>,1|O<2>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.6300	0.000	1	123.9095	3.274	2	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	129.2520	0.000	1	129.2520	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.4990	0.000	1	125.4990	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,4|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	129.2340	0.000	1	129.2340	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.0420	0.000	1	125.0420	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	129.5870	0.000	1	129.5870	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]Sn)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]Sn)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|Sn<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.9530	0.000	1	128.9530	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CC[6a]O){3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2){1|N<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.4540	0.000	1	125.4540	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.5260	0.000	1	122.5260	0.000	1	126.3262	6.101	12	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(NCS)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CNO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(NCS)(O)	125.7550	0.000	1	125.7550	0.000	1	125.9730	6.901	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CNO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CNO){5|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	125.7520	0.000	1	125.7520	0.000	1	125.9730	6.901	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	123.6115	0.368	2	123.6115	0.136	2	125.9730	6.901	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(NCC)(O)	126.3410	0.000	1	126.3410	0.000	1	125.9730	6.901	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(NCH)(O)	130.7670	0.000	1	130.7670	0.000	1	125.9730	6.901	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.0050	0.000	1	130.0050	0.000	1	130.0050	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	126.5605	0.894	2	126.5605	0.800	2	126.5605	0.800	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.0410	0.000	1	125.0410	0.000	1	126.9525	5.426	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.6930	0.000	1	126.4687	5.035	3	126.9525	5.426	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.5920	0.000	1	126.4687	5.035	3	126.9525	5.426	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.1210	0.000	1	126.4687	5.035	3	126.9525	5.426	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.6340	2.654	2	128.6340	7.046	2	126.9525	5.426	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(NCS)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CNO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(NCS)(O)	125.3550	0.000	1	125.3550	0.000	1	125.3550	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C(C[5a]C[5a]2)(CHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CHH)(H)	124.5690	3.128	2	124.5690	9.786	2	125.7200	5.110	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]2)(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|H<1>}	C(C[5a]C[5a]2)(CC[6a]H)(H)	126.5200	0.000	1	126.5200	0.000	1	125.7200	5.110	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CCH)(H)	127.2220	0.000	1	127.2220	0.000	1	125.7200	5.110	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.9360	0.000	1	126.9360	0.000	1	128.9330	7.976	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.9300	0.000	1	130.9300	0.000	1	128.9330	7.976	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC){2|H<1>}	C(C[5a]C[5a]2)(NCC)(O)	124.0660	0.000	1	124.0660	0.000	1	126.6270	13.117	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C){2|H<1>}	C(C[5a]C[5a]2)(NCC)(O)	129.1880	0.000	1	129.1880	0.000	1	126.6270	13.117	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(O)	130.0260	0.000	1	130.0260	0.000	1	130.0260	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N-3:O-1:	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)(NCH)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH){1|H<1>}	C(C[5a]C[5a]2)(NHH)(O)	124.7425	0.104	2	124.7425	0.011	2	124.6017	0.065	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]N)2(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]N)2(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|N<3>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	124.3200	0.000	1	124.3200	0.000	1	124.6017	0.065	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O){2|C<3>,2|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.5730	0.000	1	128.5730	0.000	1	128.5730	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5,5a]H)(CC[6a]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5,5a]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]N[5a])(C[5a]C[5a]C){4|C<3>,5|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.3860	0.000	1	128.3860	0.000	1	128.3860	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(CCH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(CCH){1|B<4>,1|N<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	130.1940	0.000	1	130.1940	0.000	1	130.1940	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.8980	0.000	1	125.8980	0.000	1	127.9843	5.418	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.5600	0.000	1	129.0275	4.307	2	127.9843	5.418	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|Cl<1>,1|C<2>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.4950	0.000	1	129.0275	4.307	2	127.9843	5.418	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	126.7790	0.000	1	126.7790	0.000	1	126.7790	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:O-1:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(CC[6a]O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C(C[6a]C[6a]N[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(CC[6a]O){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){1|O<2>,2|H<1>,4|C<3>}	C(C[6a]C[6a]N[6a])(C[5a]C[5a]2)(O)	126.3690	0.000	1	126.3690	0.000	1	126.3690	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CCC)(H)	128.5250	0.000	1	128.5250	0.000	1	128.5250	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(COO)(O)	128.9690	0.000	1	128.9690	0.000	1	128.9690	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CHN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CHN)(H)	126.3830	0.000	1	126.3830	0.000	1	126.3830	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|S<2>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(COO)(O)	127.3690	0.000	1	127.3690	0.000	1	127.3690	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.4570	0.143	2	128.4570	0.020	2	127.9087	0.409	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.3605	0.062	2	127.3605	0.004	2	127.9087	0.409	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(NCH)(O)	127.9585	0.101	2	127.9585	0.010	2	127.9585	0.010	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCH)(H)	129.7770	0.000	1	129.7770	0.000	1	129.7770	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	136.7760	0.000	1	136.7760	0.000	1	136.7760	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	129.7110	0.000	1	129.7110	0.000	1	129.7410	1.558	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.7090	1.473	6	129.7090	2.171	6	129.7410	1.558	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.9630	0.000	1	129.9630	0.000	1	129.7410	1.558	8	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NCC)(O)	127.3810	0.000	1	127.3810	0.000	1	127.3810	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	135.0690	0.000	1	135.0690	0.000	1	135.0690	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH){4|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>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.2945	3.192	4	125.2945	10.190	4	127.4040	12.630	7	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH){1|N<3>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	131.7670	0.000	1	131.7670	0.000	1	127.4040	12.630	7	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|S<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	129.6300	0.000	1	129.6300	0.000	1	127.4040	12.630	7	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|S<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CHH)(H)	129.2530	0.000	1	129.2530	0.000	1	127.4040	12.630	7	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[6a]O){4|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>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.9390	0.000	1	128.9390	0.000	1	127.8460	2.389	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|S<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	126.7530	0.000	1	126.7530	0.000	1	127.8460	2.389	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	132.7817	0.216	3	132.7817	0.047	3	133.0323	0.282	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NN[5]H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(NN[5]H)(O)	133.7840	0.000	1	133.7840	0.000	1	133.0323	0.282	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	126.0803	1.267	3	126.0803	1.606	3	126.0803	1.606	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(S)	131.4780	0.000	1	131.4780	0.000	1	131.4780	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	126.9630	0.000	1	126.9630	0.000	1	128.4820	2.400	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	129.2415	1.158	2	129.2415	1.340	2	128.4820	2.400	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(O)	133.4170	0.000	1	133.4170	0.000	1	133.4170	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	128.3620	1.215	2	128.3620	1.476	2	127.4632	1.110	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.5340	0.000	1	126.5340	0.000	1	127.4632	1.110	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	128.0960	0.000	1	128.0960	0.000	1	127.4632	1.110	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.7125	0.264	2	126.7125	0.070	2	127.4632	1.110	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	127.9430	0.000	1	127.9430	0.000	1	127.9430	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	134.9770	0.000	1	134.9770	0.000	1	134.9770	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	130.6840	0.000	1	130.6840	0.000	1	130.6153	0.675	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	130.3960	1.336	2	130.3960	1.786	2	130.6153	0.675	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	130.9850	0.000	1	130.9850	0.000	1	130.6153	0.675	4	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]P)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH){1|P<4>,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>}	C(C[5a]C[5a]N[5a])(CHH)(H)	131.3310	0.000	1	131.3310	0.000	1	131.3310	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	133.1160	0.000	1	130.1897	6.438	3	130.1897	6.438	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	128.7265	0.176	2	130.1897	6.438	3	130.1897	6.438	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(CC[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(CC[5a]H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cu<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(H)	131.4745	0.873	2	131.4745	0.763	2	126.9068	12.676	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Ni<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.6230	0.092	4	124.6230	0.009	4	126.9068	12.676	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	134.6730	0.000	1	134.6730	0.000	1	134.8452	2.328	11	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	134.5610	0.000	1	134.1496	0.295	7	134.8452	2.328	11	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	134.3065	0.558	4	134.1496	0.295	7	134.8452	2.328	11	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	133.5080	0.000	1	134.1496	0.295	7	134.8452	2.328	11	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	133.7520	0.000	1	134.1496	0.295	7	134.8452	2.328	11	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	133.9940	0.000	1	133.9940	0.000	1	134.8452	2.328	11	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	137.7915	0.040	2	137.7915	0.002	2	134.8452	2.328	11	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	135.1604	1.033	5	135.1604	1.068	5	133.4322	7.662	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	132.3290	3.281	10	132.3290	10.763	10	133.4322	7.662	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	134.3600	0.000	2	134.2290	0.051	3	133.4322	7.662	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	133.9670	0.000	1	134.2290	0.051	3	133.4322	7.662	18	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	129.4510	0.314	2	129.4510	0.099	2	129.4510	0.099	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	125.8070	1.298	2	125.8070	1.685	2	125.8070	1.685	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	126.6570	0.000	1	126.6570	0.000	1	126.6570	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O)	C[5a](C[5a]N[5a]C)2(NOO)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	130.8170	0.000	1	130.8170	0.000	1	130.8170	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5a]O)	C[5a](C[5a]N[5a]C)2(NOO)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5a]O){1|C<4>}	C[5a](C[5a]N[5a]C)2(NOO){1|C<4>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	133.7990	0.000	1	133.7990	0.000	1	133.7990	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(N[5a]C[5a]2){2|Cl<1>,1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	134.0075	1.341	2	134.0075	1.799	2	134.0075	1.799	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]N[5a]C){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	129.1940	0.000	1	129.1940	0.000	1	129.1940	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O)	C(C[5a]N[5,5a]C[5a])(COO)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O){2|C<3>,2|C<4>}	C(C[5a]N[5,5a]C[5a])(COO)(O)	133.1230	0.000	1	133.1230	0.000	1	133.1230	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(C[6a]C[6a]2)	C(C[5a]N[5,5a]C[5a])(COO)(H)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH){1|H<1>,2|O<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(C[6a]C[6a]2){1|S<4>,2|H<1>,3|C<3>}	C(C[5a]N[5,5a]C[5a])(COO)(H)	132.7620	0.000	1	132.7620	0.000	1	132.7620	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO)	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO){1|B<4>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	130.6674	1.148	5	130.6674	1.317	5	130.4915	1.240	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO){1|B<4>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	129.6120	0.000	1	129.6120	0.000	1	130.4915	1.240	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	130.7330	0.000	1	131.2495	0.534	2	131.2495	0.534	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	131.7660	0.000	1	131.2495	0.534	2	131.2495	0.534	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O){4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO){4|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.7630	0.000	1	124.7630	0.000	1	130.2123	7.610	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.3022	0.777	5	131.3022	0.604	5	130.2123	7.610	6	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	132.5810	0.421	2	132.5810	0.178	2	132.4773	0.121	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	132.2700	0.000	1	132.2700	0.000	1	132.4773	0.121	3	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])2(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[5a]H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])2(H)	127.7150	0.182	2	127.7150	0.033	2	127.7150	0.033	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<2>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	133.1850	0.000	1	132.3680	1.335	2	132.3680	1.335	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.5510	0.000	1	132.3680	1.335	2	132.3680	1.335	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){1|O<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(O)	127.2570	0.000	1	127.2570	0.000	1	127.2570	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C){1|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.1120	0.000	1	126.1120	0.000	1	126.1120	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|C<3>,1|O<1>,2|N<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	130.3570	0.000	1	130.3570	0.000	1	130.3570	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	124.5580	0.000	1	124.5580	0.000	1	124.5580	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]2)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]2){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.3080	0.000	2	124.3080	0.000	2	124.3080	0.000	2	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	132.0080	0.000	1	132.0080	0.000	1	132.0080	0.000	1	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|B<4>,1|C<4>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|B<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.4750	1.802	2	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Br<1>,1|C<4>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Br<1>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.4120	0.437	2	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<2>,1|C<4>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<2>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	123.8563	1.144	6	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|N<3>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|N<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.0675	0.087	2	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|O<2>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|O<2>}	C(C[5a]C[5a]N[5a])(CCH)(H)	123.2604	2.037	8	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|S<2>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|S<2>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.0770	0.535	2	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cd<4>,1|C<4>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cd<4>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.0890	0.864	2	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cl<1>,1|C<4>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cl<1>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.0040	1.288	2	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Se<2>,1|C<4>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Se<2>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.1100	0.188	2	123.9175	2.671	28	123.9175	2.671	28	128.1374	13.749	284	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N-2:	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]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<1>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	127.7100	1.191	2	127.7100	1.418	2	127.7100	1.418	2	130.6438	17.877	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C-3:S-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C(C[5a]C[5a]2)(CClN)(SS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCS){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|C<4>}	C(C[5a]C[5a]2)(CClN)(SS)	126.2735	0.834	2	126.2735	0.695	2	126.2735	0.695	2	130.6438	17.877	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N-3:N-2:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C(C[5a]C[5a]2)(NHH)(NN)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|H<1>}	C(C[5a]C[5a]2)(NHH)(NN)	125.0230	0.000	1	125.0230	0.000	1	125.0230	0.000	1	130.6438	17.877	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(CCO)(CN)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCO)(CN)	131.3390	0.000	1	131.3390	0.000	1	131.3390	0.000	1	130.6438	17.877	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:N-2:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NCH)(NN)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(NN)	129.2580	0.000	1	129.2580	0.000	1	129.2580	0.000	1	130.6438	17.877	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:S-2:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Co)(CNS)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NC[6a]H)(SCo)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Co)(CNS){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Co<6>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(SCo)	136.0702	1.196	4	136.0702	1.431	4	136.0702	1.431	4	130.6438	17.877	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	130.2505	0.786	2	130.2505	0.617	2	130.2505	0.617	2	130.6438	17.877	13	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	C(C[5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(CC[6a]C){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	C(C[5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(CHH)	126.5240	0.000	1	126.5240	0.000	1	126.5240	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CC[6a]C[5])	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5,6])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CC[6a]C[5]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5,6])(C[6a]C[6a]2)	126.7040	0.000	1	126.7040	0.000	1	126.7040	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(CNO)	125.5670	0.000	1	125.5670	0.000	1	126.6960	1.783	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	126.3510	0.000	1	126.3510	0.000	1	126.6960	1.783	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCC){1|S<4>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CHH)(CNO)	128.1700	0.000	1	128.1700	0.000	1	126.6960	1.783	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)	127.8840	0.000	1	127.8840	0.000	1	126.9653	0.633	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHH)	126.5060	0.000	2	126.5060	0.000	2	126.9653	0.633	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]C)	C(C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]C[5a]2)2(C[6a]C[6a]2)	127.7890	0.000	1	127.7890	0.000	1	127.7890	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|N<3>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	125.4030	0.000	1	125.4030	0.000	1	125.4030	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:C[5a]-3:	N[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]2)	C(C[5a]C[5a]2)2(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]2){2|H<1>,2|N<2>,4|C<3>}	C(C[5a]C[5a]2)2(C[6a]C[6a]2)	129.8510	0.000	1	129.8510	0.000	1	129.8510	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[5])(CC[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	131.3815	0.820	2	131.3815	0.672	2	131.3815	0.672	2	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.9558	1.200	14	129.9558	1.440	14	129.9558	1.440	14	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-3:	C[6]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(CC[6]C)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO)	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(CC[6]C){1|C<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>,2|H<1>}	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	127.7960	0.000	1	127.7960	0.000	1	127.7960	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(CC[6a]C)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(CC[6a]C){6|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	125.2250	0.000	1	125.2250	0.000	1	125.2250	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CC[6a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CC[6a]2){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO){1|C<4>,1|O<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)2	127.8750	0.000	1	127.8750	0.000	1	127.8750	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	128.2330	0.000	1	128.2330	0.000	1	128.2330	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCH)	123.6270	0.000	1	123.6270	0.000	1	126.3720	5.653	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]C){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){1|O<1>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	127.7445	0.053	2	127.7445	0.003	2	126.3720	5.653	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(CCH)	125.3860	0.000	1	125.3860	0.000	1	125.3860	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(C[5a]C[5a]C){1|N<2>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(C[5]C[5]2)	129.5750	0.000	1	129.5750	0.000	1	129.5750	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[6]-3:C[5a]-3:C-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(CC[6]C)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(CC[6]C){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[6]C[6]N[6])(C[5a]C[5a]2)(COO)	124.4860	0.000	1	124.4860	0.000	1	124.4860	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(CC[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(CC[6a]C){6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	125.6970	0.000	1	125.6970	0.000	1	125.6970	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]2){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]2)	125.5010	0.000	2	125.5010	0.000	2	125.5010	0.000	2	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]C)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]C){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	125.8460	0.000	1	125.8460	0.000	1	125.8460	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NC[6a]C)(CHH)	127.0390	0.000	1	127.0390	0.000	1	127.0390	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:C-3:N-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(CCO)(NHS)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]C){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C(C[5a]C[5a]N[5a])(CCO)(NHS)	127.3730	0.000	1	127.3730	0.000	1	127.3730	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	129.4260	0.000	1	129.4260	0.000	1	127.3130	12.015	5	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]H)	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	129.3780	0.000	1	129.3780	0.000	1	127.3130	12.015	5	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	125.9203	4.093	3	125.9203	16.756	3	127.3130	12.015	5	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	127.6740	0.000	1	127.1010	0.657	2	127.2717	0.416	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){2|C<3>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	126.5280	0.000	1	127.1010	0.657	2	127.2717	0.416	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCP)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCP)	127.6130	0.000	1	127.6130	0.000	1	127.2717	0.416	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[5a]C[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[5a]C[6a]){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]C){1|N<3>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	134.0650	0.000	1	134.0650	0.000	1	134.0650	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:B[5]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]B[5])(N[5a]C[5a]Cu)(CC[5a]C[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(B[5]O[5]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]B[5])(N[5a]C[5a]Cu)(CC[5a]C[6a]){1|C<3>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(B[5]O[5]2){1|Cu<4>,1|C<3>,2|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.4480	0.000	2	125.4480	0.000	2	125.4480	0.000	2	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(CCH)	128.3320	0.000	1	128.3320	0.000	1	128.3320	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	128.8860	0.000	1	128.8860	0.000	1	128.8860	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	126.9340	0.000	1	126.9340	0.000	1	126.9340	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6]C[6]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6]C[6]2){1|Ni<4>,1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	134.6460	0.000	1	134.6460	0.000	1	134.6460	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	131.3135	0.298	2	129.4835	3.240	8	129.4835	3.240	8	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	128.8735	1.653	6	129.4835	3.240	8	129.4835	3.240	8	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	129.0955	0.190	2	129.0955	0.036	2	129.0955	0.036	2	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Co)(CC[5a]C[6a])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Co)(CC[5a]C[6a]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Co<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.2783	0.100	3	125.2783	0.010	3	126.8508	6.291	27	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(CC[5a]C[6a])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(CC[5a]C[6a]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cu<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.0929	2.554	10	127.0929	6.521	10	126.8508	6.291	27	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]C[6a]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Ni<5>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.4315	0.713	2	126.4315	0.509	2	126.8508	6.291	27	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|Ni<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	135.4190	0.000	1	135.4190	0.000	1	126.8508	6.291	27	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Sn)(CC[5a]C[6a])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Sn)(CC[5a]C[6a]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Sn<6>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.4780	1.301	4	127.4780	1.693	4	126.8508	6.291	27	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Zn)(CC[5a]C[6a])	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Zn)(CC[5a]C[6a]){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Zn<5>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.7161	1.074	7	125.7161	1.153	7	126.8508	6.291	27	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CC[6a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	131.1930	0.000	1	131.1930	0.000	1	130.7670	0.363	2	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CC[6a]C){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	130.3410	0.000	1	130.3410	0.000	1	130.7670	0.363	2	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|Ni<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.5850	0.048	2	126.5850	0.002	2	126.5850	0.002	2	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(CC[5a]C[6a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(CC[5a]C[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|Zn<5>,1|H<1>,1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.7670	0.000	1	127.7670	0.000	1	127.7670	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.4080	0.000	1	126.4080	0.000	1	126.4080	0.000	1	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(NOO){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	132.4200	0.000	1	132.4200	0.000	1	133.6928	4.175	11	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	133.8350	0.000	1	133.8350	0.000	1	133.6928	4.175	11	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	134.6149	0.530	7	134.6149	0.281	7	133.6928	4.175	11	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	134.0560	0.000	1	134.0560	0.000	1	133.6928	4.175	11	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Ni<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.0060	0.000	1	128.0060	0.000	1	133.6928	4.175	11	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]N)(CC[5a]C[6a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]N)(CC[5a]C[6a]){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NHH){1|Ni<4>,1|O<1>,2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.6057	0.219	3	126.6057	0.048	3	126.6057	0.048	3	128.3873	8.732	115	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5]C){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	125.9840	0.368	2	125.9840	0.135	2	125.9840	0.135	2	127.8455	5.674	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	128.4770	0.000	1	128.4770	0.000	1	128.4770	0.000	1	127.8455	5.674	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	130.9370	0.000	1	130.9370	0.000	1	130.9370	0.000	1	127.8455	5.674	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CCO)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CCO){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])(CH3)(O)	124.2910	0.000	1	124.2910	0.000	1	124.2910	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	129.7440	0.000	1	129.7440	0.000	1	129.7440	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.8880	0.000	1	128.8880	0.000	1	129.3750	0.158	9	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	129.3490	0.109	2	129.3490	0.012	2	129.3750	0.158	9	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	129.1780	0.000	1	129.1780	0.000	1	129.3750	0.158	9	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	129.5663	0.642	3	129.5663	0.412	3	129.3750	0.158	9	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	129.4560	0.161	2	129.4560	0.026	2	129.3750	0.158	9	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	129.8270	0.000	1	129.8270	0.000	1	129.0443	0.328	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	129.2630	0.000	1	129.2630	0.000	1	129.0443	0.328	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.5940	0.000	1	128.5640	0.242	3	129.0443	0.328	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	128.5490	0.694	2	128.5640	0.242	3	129.0443	0.328	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	129.2640	0.195	2	129.2640	0.038	2	129.0443	0.328	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CCO)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CCO){4|C<3>}	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	127.7755	0.462	2	127.7755	0.213	2	127.7755	0.213	2	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(CCO)	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(CCO){2|C<3>,2|C<4>}	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	129.2910	0.000	1	129.2910	0.000	1	129.2910	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CCO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CCO){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	128.9340	0.000	1	128.9340	0.000	1	128.8350	0.020	2	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){4|C<3>,4|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	128.7360	0.000	1	128.7360	0.000	1	128.8350	0.020	2	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.2900	0.000	1	123.2900	0.000	1	123.3526	5.523	12	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	C(C[5a]C[5a]2)(CCHH)(O)	124.2675	0.531	2	124.2675	0.282	2	123.3526	5.523	12	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	123.2995	2.853	8	123.2995	8.139	8	123.3526	5.523	12	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	122.0100	0.000	1	122.0100	0.000	1	123.3526	5.523	12	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CCO){4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	129.0290	0.000	1	129.0290	0.000	1	129.0290	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6]C[6]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6]C[6]2){3|C<4>,4|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	129.1590	0.000	1	129.1590	0.000	1	129.1590	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,3|H<1>,4|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	125.9190	0.000	1	125.9190	0.000	1	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CCCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(CCCH)(O)	128.9950	0.000	1	125.6380	22.539	2	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CCCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]2)(CCCH)(O)	122.2810	0.000	1	125.6380	22.539	2	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	129.6616	0.391	5	129.6129	0.454	9	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	130.2960	0.185	2	129.6129	0.454	9	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	128.8080	0.861	2	129.6129	0.454	9	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	129.1760	0.306	3	129.0215	0.072	6	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	128.8670	0.118	3	129.0215	0.072	6	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	130.8150	0.000	1	130.8150	0.000	1	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	129.5884	0.578	12	129.5884	0.334	12	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CCO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	130.1460	0.000	1	130.1460	0.000	1	129.1832	2.367	32	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH){1|H<1>,1|S<4>}	C(C[5a]C[5a]2)(CH3)(O)	126.4180	0.000	1	126.4180	0.000	1	126.4180	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCO){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	128.5710	0.000	1	128.5710	0.000	1	128.5710	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	130.1150	0.000	1	130.1150	0.000	1	130.1150	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	C(C[5a]C[5a]2)(CCHH)(O)	126.8010	0.000	1	126.8010	0.000	1	127.1041	7.692	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	121.6340	0.000	1	121.6340	0.000	1	127.1041	7.692	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	C(C[5a]C[5a]2)(CCCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CCCH)(O)	129.8180	0.000	1	129.8180	0.000	1	127.1041	7.692	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	C(C[5a]C[5a]2)(CCHH)(O)	129.1275	0.282	2	129.1275	0.080	2	127.1041	7.692	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	126.7040	0.000	1	126.7040	0.000	1	127.1041	7.692	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|S<2>,1|S<4>}	C(C[5a]C[5a]2)(CCHH)(O)	126.5170	0.000	1	126.5170	0.000	1	127.1041	7.692	7	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	126.7860	0.000	1	126.7860	0.000	1	126.7860	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO){1|N<2>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	127.6350	0.000	1	127.6350	0.000	1	127.6350	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|S<2>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	135.4630	0.000	1	135.4630	0.000	1	135.4630	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	134.5553	0.102	3	134.5553	0.010	3	133.7412	2.671	5	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	134.2070	0.000	1	134.2070	0.000	1	133.7412	2.671	5	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	130.8330	0.000	1	130.8330	0.000	1	133.7412	2.671	5	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	130.9550	0.266	2	130.9550	0.071	2	130.9550	0.071	2	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[3]-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	129.7540	0.000	1	129.7540	0.000	1	129.7540	0.000	1	128.4622	8.785	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CH3)(CHH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC){4|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>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(CHH)	129.4870	0.000	1	129.4870	0.000	1	129.4870	0.000	1	129.4870	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:O-1:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO)	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO)	C(C[5a]C[5,5a]C[5a])(H)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]C)(SC[6a]OO){2|C<3>,2|C<4>}	C(C[5a]C[5,5a]C[5a])(H)(O)	130.0630	0.000	1	130.0630	0.000	1	130.0630	0.000	1	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	126.4520	0.000	1	125.9635	0.477	2	125.9117	0.558	4	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	125.4750	0.000	1	125.9635	0.477	2	125.9117	0.558	4	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	126.6300	0.000	1	126.6300	0.000	1	125.9117	0.558	4	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(H)(O)	125.0900	0.000	1	125.0900	0.000	1	125.9117	0.558	4	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHO){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	128.7956	0.428	9	128.7956	0.183	9	128.7956	0.183	9	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(H)(O)	124.6610	2.283	2	124.6610	5.210	2	124.8277	2.688	3	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH){2|H<1>}	C(C[5a]C[5a]2)(H)(O)	125.1610	0.000	1	125.1610	0.000	1	124.8277	2.688	3	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	C(C[5a]C[5a]2)(O)2	130.2700	0.000	1	130.2700	0.000	1	130.2700	0.000	1	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHO){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(H)(O)	123.3309	0.374	9	123.3309	0.140	9	123.3309	0.140	9	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	125.0987	0.233	3	125.0987	0.054	3	125.1142	0.037	4	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)2(CHO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)2(CHO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(H)(O)	125.1610	0.000	1	125.1610	0.000	1	125.1142	0.037	4	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	128.4230	0.000	1	128.4230	0.000	1	127.3533	0.869	3	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	126.8185	0.151	2	126.8185	0.023	2	127.3533	0.869	3	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	131.1093	0.915	3	131.1103	0.558	4	131.0106	0.468	5	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	131.1130	0.000	1	131.1103	0.558	4	131.0106	0.468	5	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHHO)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHHO){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	130.6120	0.000	1	130.6120	0.000	1	131.0106	0.468	5	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:S-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(H)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(S)	129.4490	0.000	1	129.4490	0.000	1	129.4490	0.000	1	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]C)(CHH)	C[5a](C[5a]N[5a]C)2(CC[5]HH)	C(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]C)(CHH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)2(CC[5]HH){1|Zn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)2	128.9150	0.000	1	128.9150	0.000	1	128.9150	0.000	1	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHH)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHH){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]N[5a])(H)2	129.7740	0.000	1	129.7740	0.000	1	129.7740	0.000	1	126.9835	7.680	42	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(CH3)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(CH3){2|C<3>}	C(C[5a]C[5,5a]C[5a])(OC)(O)	129.7700	0.000	1	129.7700	0.000	1	129.7700	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3){1|C<4>,1|O<2>}	C(C[5a]C[5a,6]C[5a])(OC)(O)	124.1780	0.000	1	124.1780	0.000	1	124.1780	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CF3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CF3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.5910	0.000	1	124.5910	0.000	1	126.0733	9.011	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|O<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCCH){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.1010	0.000	1	124.1010	0.000	1	126.0733	9.011	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH){4|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.5280	0.000	1	129.5280	0.000	1	126.0733	9.011	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH)	C(C[5a]C[5a,6a]C[5a])(NN[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NN[5])(H)	124.4560	0.000	1	124.4560	0.000	1	124.3955	0.029	4	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NN)(H)	124.3753	0.202	3	124.3753	0.041	3	124.3955	0.029	4	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.0543	0.591	3	128.0543	0.350	3	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]HH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]HH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.6010	0.000	1	124.6010	0.000	1	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	124.3790	0.000	1	124.3790	0.000	1	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHHS)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHHS){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.5677	0.362	3	124.5677	0.131	3	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.1130	0.000	1	128.1130	0.000	1	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.4200	0.000	1	126.3705	7.609	2	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	128.3210	0.000	1	126.3705	7.609	2	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.0975	3.719	2	126.0975	13.829	2	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.3150	0.000	1	124.3150	0.000	1	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	126.4655	2.669	2	126.4655	7.125	2	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	129.2205	0.211	2	129.2205	0.045	2	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	124.4210	0.000	1	124.4210	0.000	1	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	127.9790	0.751	2	127.9790	0.564	2	126.4743	4.395	21	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CFFH)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CFFH){2|C<3>,2|N<2>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.0640	0.000	1	125.0640	0.000	1	125.0640	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHN)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHN){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NC[6a])(H)	124.8045	0.418	2	124.8045	0.175	2	124.8045	0.175	2	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.7990	0.000	1	128.7990	0.000	1	127.7700	1.383	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OH)(O)	127.2555	1.085	2	127.2555	1.178	2	127.7700	1.383	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	121.4510	0.000	1	121.4510	0.000	1	125.1607	25.841	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.0760	0.000	1	127.0155	31.039	2	125.1607	25.841	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	130.9550	0.000	1	127.0155	31.039	2	125.1607	25.841	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	127.8520	0.000	1	126.9620	3.360	3	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	124.8540	0.000	1	126.9620	3.360	3	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|C<4>}	C(C[5a]C[5a]2)(OC)(O)	128.1800	0.000	1	126.9620	3.360	3	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	124.9080	4.677	2	127.6052	7.974	11	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.3475	2.349	8	127.6052	7.974	11	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(OC)(O)	127.0610	0.000	1	127.6052	7.974	11	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH){4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	131.2310	0.000	1	131.2310	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HS)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HS){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.5750	0.000	1	125.5750	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.4245	0.709	2	124.4245	0.503	2	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.9600	0.000	1	128.9600	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	127.1770	0.000	1	127.1770	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]2)(OC)(O)	126.6260	0.000	1	126.6260	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.5200	0.000	1	129.5200	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	125.5260	0.139	2	125.5260	0.019	2	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|O<2>}	C(C[5a]C[5a]2)(OC)(O)	124.7647	1.778	3	124.7647	3.160	3	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3){1|O<2>,2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	130.6895	0.479	2	130.6895	0.229	2	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	129.0500	0.000	1	129.0500	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	123.7190	1.924	5	125.3034	9.796	7	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	129.2645	0.210	2	125.3034	9.796	7	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	128.9200	0.000	1	128.9200	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CH3){1|N<3>}	C(C[5a]C[5a]2)(OC)(O)	127.8280	0.109	2	127.8280	0.012	2	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.1700	0.000	1	123.1700	0.000	1	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(COO){3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	122.0195	1.869	2	122.0195	3.493	2	126.6783	8.076	43	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(NN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	C(C[5a]C[5a]2)(NN)(H)	122.3050	0.000	1	122.3050	0.000	1	122.3050	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	123.4343	1.168	8	123.5352	1.285	9	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|C<4>}	C(C[5a]C[5a]2)(OC)(O)	124.3430	0.000	1	123.5352	1.285	9	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	123.2142	2.649	4	123.2142	7.019	4	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CF3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	127.0130	0.000	1	127.0130	0.000	1	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	124.2628	2.433	5	124.2628	5.920	5	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(OC)(O)	124.9990	1.847	7	124.9990	3.411	7	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	C(C[5a]C[5a]2)(OC)(O)	121.9730	0.461	3	121.9730	0.213	3	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.5240	0.000	1	128.5240	0.000	1	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|Br<1>,1|I<1>}	C(C[5a]C[5a]2)(OC)(O)	127.7400	0.576	2	127.7400	0.331	2	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]2)(OH)(O)	127.8793	0.369	3	127.8793	0.136	3	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC[6a]HH)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC[6a]HH){1|O<2>}	C(C[5a]C[5a]2)(OC)(O)	129.7940	0.000	1	129.7940	0.000	1	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO){1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|S<2>}	C(C[5a]C[5a]2)(OC)(O)	125.9630	0.000	1	125.9630	0.000	1	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)2(COO){1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC3){1|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.1530	0.980	4	128.1530	0.961	4	125.1201	6.528	41	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	128.8690	0.000	1	128.8690	0.000	1	129.2300	0.261	2	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO){1|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.5910	0.000	1	129.5910	0.000	1	129.2300	0.261	2	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHN)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(NC[6a])(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHN){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(NC[6a])(H)	127.2760	0.495	2	127.2760	0.245	2	127.2760	0.245	2	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(OC)(O)	123.3540	0.000	1	123.3540	0.000	1	123.9663	0.821	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(OH)(O)	124.2725	1.039	2	124.2725	1.079	2	123.9663	0.821	3	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CF3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CF3){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.9160	0.000	1	127.9160	0.000	1	127.9160	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)2(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(NC[5a])(H)	C[5a](C[5a]N[5a]C)2(CHN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(NC[5a])(H)	125.0620	0.000	1	125.0620	0.000	1	125.0620	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<2>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.5330	0.000	1	127.5330	0.000	1	125.5698	4.567	10	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	123.3560	0.000	1	123.3560	0.000	1	125.5698	4.567	10	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	124.3052	1.562	5	124.3052	2.439	5	125.5698	4.567	10	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<3>,3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	128.0140	0.000	1	128.0140	0.000	1	125.5698	4.567	10	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.4160	0.000	1	127.4160	0.000	1	125.5698	4.567	10	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]C[5a]2)(OC)(O)	127.8530	0.000	1	127.8530	0.000	1	125.5698	4.567	10	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(NS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NS)(H)	124.7060	0.000	1	124.7060	0.000	1	128.0395	22.224	2	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,1|O<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	131.3730	0.000	1	131.3730	0.000	1	128.0395	22.224	2	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.5830	0.632	2	129.5830	0.400	2	131.1976	2.640	5	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.6690	0.000	1	131.6690	0.000	1	131.1976	2.640	5	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.2560	0.000	1	132.5765	0.923	2	131.1976	2.640	5	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.8970	0.000	1	132.5765	0.923	2	131.1976	2.640	5	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(SCOO){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.8240	0.000	1	131.8240	0.000	1	131.8240	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC)(H)	128.5100	0.000	1	128.5100	0.000	1	130.4004	2.856	7	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[5a])(H)	132.4780	0.000	1	132.4780	0.000	1	130.4004	2.856	7	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	132.5190	0.000	1	132.5190	0.000	1	130.4004	2.856	7	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	128.9275	0.456	2	128.9275	0.208	2	130.4004	2.856	7	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	130.7205	0.054	2	130.7205	0.003	2	130.4004	2.856	7	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.8100	0.000	1	133.8100	0.000	1	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<2>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.6520	0.000	1	132.6733	2.889	12	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.0500	1.030	7	132.6733	2.889	12	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.0330	0.000	1	132.6733	2.889	12	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.9650	0.000	1	132.6733	2.889	12	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.5400	0.554	2	132.6733	2.889	12	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	131.0860	0.823	2	131.0860	0.677	2	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	135.0790	0.000	1	135.0790	0.000	1	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<2>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.6360	0.000	1	133.4280	2.610	24	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.6884	1.888	5	133.4280	2.610	24	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.7337	0.734	9	133.4280	2.610	24	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.3380	0.000	1	133.4280	2.610	24	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.9250	0.000	1	133.4280	2.610	24	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	132.6184	1.442	7	133.4280	2.610	24	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	134.0750	0.000	1	134.0750	0.000	1	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	133.5527	0.352	3	133.5527	0.124	3	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.0070	0.000	1	130.0070	0.000	1	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]N[5a]C)2(CH3){1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	130.3210	0.151	2	130.3210	0.023	2	132.9957	2.959	47	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:S-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(S)	133.2120	0.000	1	133.2120	0.000	1	133.2120	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SiC3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SiC3){1|H<1>,1|S<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.9050	0.000	1	128.9050	0.000	1	128.9050	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CF3)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CF3){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	125.6960	0.000	1	125.6960	0.000	1	125.6960	0.000	1	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.0585	0.162	2	127.0585	0.026	2	128.4488	12.692	9	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.7180	2.262	4	128.7180	5.117	4	128.4488	12.692	9	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.3450	0.390	2	125.3450	0.152	2	128.4488	12.692	9	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OPd)(O)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(COO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(OPd)(O)	136.3600	0.000	1	136.3600	0.000	1	128.4488	12.692	9	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-2:H-1:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CHS)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(SRu)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CHS){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ru<6>,1|C<4>}	C(C[5a]C[5a]N[5a])(SRu)(H)	130.2415	0.402	2	130.2415	0.162	2	130.2415	0.162	2	127.9634	14.528	219	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCC)	C[5a](C[5a]C[5a,6a]C)2(CCHH)	C(C[5a]C[5a,6a]C[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCC){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)2(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CN)2	124.0680	0.000	1	124.0680	0.000	1	124.0680	0.000	1	132.1795	131.593	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:C-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(ONi)(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(ONi)(CC)	140.2910	0.000	1	140.2910	0.000	1	140.2910	0.000	1	132.1795	131.593	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCH)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CH3)	C(C[5a]C[5a,6]C[5a])(CHH)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCH){1|Ga<5>,1|H<1>,2|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CH3){1|Ga<5>,1|H<1>,2|C<3>}	C(C[5a]C[5a,6]C[5a])(CHH)(H)	129.0495	0.227	2	129.0495	0.052	2	129.0495	0.052	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:B-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(BF3)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(BF3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(NCC)(H)	116.4740	0.000	1	116.4740	0.000	1	116.4740	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:Cl-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CClC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CClC){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(Cl)	126.4430	0.000	1	126.4430	0.000	1	126.4430	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	124.1740	0.000	1	124.1740	0.000	1	124.3548	6.542	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)	130.1680	0.000	1	130.1680	0.000	1	124.3548	6.542	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCN)(H)	121.0010	0.000	1	121.0010	0.000	1	124.3548	6.542	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	123.8480	0.000	1	123.8480	0.000	1	124.3548	6.542	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	123.5670	0.000	1	123.5670	0.000	1	124.3548	6.542	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCC)(H)	122.6430	0.000	1	122.6430	0.000	1	124.3548	6.542	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(H)	122.8500	0.000	1	122.8500	0.000	1	124.3548	6.542	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]H)(H)	125.0990	1.742	3	125.0990	3.035	3	124.3548	6.542	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(COO)(O)	128.0660	0.016	2	128.0660	0.000	2	126.9037	4.053	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	124.5790	0.000	1	124.5790	0.000	1	126.9037	4.053	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])2(H)	121.9315	0.168	2	121.9315	0.028	2	121.9315	0.028	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]O){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	128.7050	0.000	1	128.7050	0.000	1	128.7050	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)	123.7780	0.000	1	123.7780	0.000	1	126.0165	10.022	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6])(H)	128.2550	0.000	1	128.2550	0.000	1	126.0165	10.022	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.5790	0.535	2	124.5790	0.286	2	126.4824	4.785	9	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	129.3400	1.277	2	129.3400	1.631	2	126.4824	4.785	9	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.1000	0.000	1	124.1000	0.000	1	126.4824	4.785	9	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.0270	2.423	2	127.0270	5.869	2	126.4824	4.785	9	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.1750	0.676	2	126.1750	0.457	2	126.4824	4.785	9	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[3]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[3]C[3]2H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[3]C[3]2H){2|C<3>,4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.8430	0.000	1	127.8430	0.000	1	127.8430	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CBr2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CBr2)(H)	128.6234	2.022	5	128.6234	4.089	5	128.3984	5.644	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(CCC)(H)	130.7190	0.000	1	130.7190	0.000	1	128.3984	5.644	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<3>,2|C<4>}	C(C[5a]C[5a]2)(CCH)(H)	124.9530	0.000	1	124.9530	0.000	1	128.3984	5.644	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(CHH)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CHH)(H)	127.1610	3.415	2	127.1610	11.664	2	127.1610	11.664	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CCH)(O)	130.0610	0.000	1	130.0610	0.000	1	130.0610	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|C<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.7150	0.000	1	123.7150	0.000	1	124.9885	7.731	6	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]O){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	130.6320	0.000	1	130.6320	0.000	1	124.9885	7.731	6	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.4090	0.000	1	123.4090	0.000	1	124.9885	7.731	6	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.9630	0.195	2	123.9630	0.038	2	124.9885	7.731	6	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.2490	0.000	1	124.2490	0.000	1	124.9885	7.731	6	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CNO){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3){1|C<4>}	C(C[5a]C[5a]2)(NCH)(O)	126.8665	2.611	2	126.8665	6.819	2	126.8384	9.219	5	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<2>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	122.3990	0.000	1	126.8197	15.026	3	126.8384	9.219	5	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	129.0300	0.860	2	126.8197	15.026	3	126.8384	9.219	5	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[5]C[5]2C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[5]C[5]2C){1|O<1>,2|C<4>,4|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.4740	1.113	2	127.4740	1.239	2	127.9130	1.198	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(C[5]C[5]2C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CC[6a]O){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(C[5]C[5]2C){1|O<1>,2|C<4>,3|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.7910	0.000	1	128.7910	0.000	1	127.9130	1.198	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO){1|S<2>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.0260	0.000	1	127.0260	0.000	1	127.0260	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CCH)(O)	122.0380	0.000	1	122.0380	0.000	1	122.0380	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	128.3210	0.000	1	128.3210	0.000	1	125.3006	6.480	13	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.9295	1.437	4	123.9295	2.065	4	125.3006	6.480	13	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	123.7230	0.000	1	123.7230	0.000	1	125.3006	6.480	13	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CC)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	127.7100	0.000	1	127.7100	0.000	1	125.3006	6.480	13	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|F<1>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|F<1>,1|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	124.7695	0.132	2	124.7695	0.017	2	125.3006	6.480	13	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	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]H)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	125.9742	3.840	4	125.9742	14.744	4	125.3006	6.480	13	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCCH){2|C<3>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	127.7705	0.166	2	127.7705	0.028	2	126.7289	2.334	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]2)(NHN)(O)	123.6960	0.000	1	123.6960	0.000	1	126.7289	2.334	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	126.9663	0.891	4	126.9663	0.794	4	126.7289	2.334	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[5a]-3:O-1:	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]C)(CH3)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|H<1>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	122.9340	0.000	1	122.9340	0.000	1	122.9340	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO){1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	C(C[5a]C[5a]2)(NHN)(O)	137.5400	0.000	1	137.5400	0.000	1	137.5400	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O){4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CH3){1|O<1>,3|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	122.3320	0.000	1	122.3320	0.000	1	122.3320	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CBr2)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(CBr2)(H)	123.3200	2.050	5	123.3200	4.202	5	123.7163	6.511	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CCC)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(CCC)(H)	121.5840	0.000	1	121.5840	0.000	1	123.7163	6.511	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CCH)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCH){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C(C[5a]C[5a]2)(CCH)(H)	127.8300	0.000	1	127.8300	0.000	1	123.7163	6.511	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5]H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5]C[5]S[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]S[5])(C[5a]C[5a]2)(H)	123.9560	0.000	1	123.9560	0.000	1	123.9560	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]N[5a]C)2(CC[5]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	C[5a](C[5a]N[5a]C)2(CC[5]H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|C<4>,2|C<3>}	C(C[5a]C[5a]2)(C[5]C[5]2)(H)	129.8480	0.000	1	129.8480	0.000	1	129.8480	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(NC[6a]H)(O)	124.3835	0.030	2	124.3835	0.001	2	124.6780	2.374	5	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]2)(NC[5a]H)(O)	123.6830	0.830	2	123.6830	0.689	2	124.6780	2.374	5	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]2)(NHN)(O)	127.2570	0.000	1	127.2570	0.000	1	124.6780	2.374	5	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CF3)	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CF3){1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	129.3610	0.000	1	129.3610	0.000	1	129.3610	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|H<1>,2|C<3>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	122.5550	0.000	1	122.5550	0.000	1	122.5550	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	131.1500	0.332	2	130.8988	0.139	4	130.8988	0.139	4	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	130.6475	0.231	2	130.8988	0.139	4	130.8988	0.139	4	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	128.5710	0.000	1	128.5710	0.000	1	128.8145	5.400	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	126.9130	0.595	2	126.9130	0.354	2	128.8145	5.400	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	131.1780	0.000	1	131.1780	0.000	1	128.8145	5.400	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	133.8900	0.000	1	133.8900	0.000	1	128.8145	5.400	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH)	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	126.8620	0.000	2	126.8620	0.000	2	128.8145	5.400	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	127.9520	0.000	1	127.9520	0.000	1	128.8145	5.400	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	129.8840	0.000	1	129.8840	0.000	1	128.8145	5.400	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	129.1200	0.000	1	129.1200	0.000	1	128.8145	5.400	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	132.4130	0.000	1	132.4130	0.000	1	132.4130	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5]H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	132.2700	0.000	1	132.2700	0.000	1	132.2700	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	129.6330	0.000	1	129.6330	0.000	1	127.5700	8.512	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.5070	0.000	1	125.5070	0.000	1	127.5700	8.512	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	134.9920	0.000	1	134.9920	0.000	1	134.2985	0.962	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	133.6050	0.000	1	133.6050	0.000	1	134.2985	0.962	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	128.2460	0.045	2	128.2460	0.002	2	127.2178	3.484	12	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	125.8280	0.000	1	125.8280	0.000	1	127.2178	3.484	12	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	127.8585	0.364	2	127.8585	0.133	2	127.2178	3.484	12	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.2715	0.131	2	126.2715	0.017	2	127.2178	3.484	12	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCN)(H)	125.3770	0.006	2	125.3770	0.000	2	127.2178	3.484	12	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	126.6090	0.737	2	126.6090	0.543	2	127.2178	3.484	12	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	132.0610	0.000	1	132.0610	0.000	1	127.2178	3.484	12	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.2566	1.131	25	127.2566	1.280	25	127.5586	1.936	47	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	127.8610	0.315	2	127.8610	0.099	2	127.5586	1.936	47	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	128.4754	2.183	9	127.8810	4.208	13	127.5586	1.936	47	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.5435	0.826	4	127.8810	4.208	13	127.5586	1.936	47	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]Se[5]C[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]Se[5]C[5])(H)	129.2410	0.000	1	129.2410	0.000	1	127.5586	1.936	47	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.7420	0.000	2	127.7420	0.000	2	127.5586	1.936	47	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.7347	0.554	4	127.7347	0.307	4	127.5586	1.936	47	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	125.6388	2.168	12	125.6388	4.702	12	126.3232	4.460	22	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	125.3640	0.000	1	125.3640	0.000	1	126.3232	4.460	22	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	125.9555	1.343	2	126.4924	0.551	7	126.3232	4.460	22	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	126.3390	0.000	1	126.4924	0.551	7	126.3232	4.460	22	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	126.7993	0.419	4	126.4924	0.551	7	126.3232	4.460	22	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	130.3170	0.000	2	130.3170	0.000	2	126.3232	4.460	22	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	128.3580	0.000	1	128.3580	0.000	1	128.3580	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	132.4640	2.493	2	132.4640	6.216	2	133.1193	4.397	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	134.4300	0.000	1	134.4300	0.000	1	133.1193	4.397	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	134.5555	0.136	2	134.5555	0.019	2	134.5555	0.019	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	128.6320	0.000	1	128.6320	0.000	1	127.6057	0.974	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	127.0925	0.607	2	127.0925	0.369	2	127.6057	0.974	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CHHO)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CHHO){1|C<4>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	123.4620	0.000	1	123.4620	0.000	1	129.7670	15.496	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	128.8735	0.584	4	128.8735	0.341	4	129.7670	15.496	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	134.7065	0.459	2	134.7065	0.211	2	129.7670	15.496	7	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[6]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	126.1270	0.000	1	126.1270	0.000	1	126.1270	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	132.0770	0.000	1	132.0770	0.000	1	131.6820	0.312	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH)	C(C[5a]N[5a,6]C[5a])(CHS)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])(CHS)(H)	131.2870	0.000	1	131.2870	0.000	1	131.6820	0.312	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CH3)	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CH3){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	133.5820	0.000	1	133.5820	0.000	1	133.5820	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CH3)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CH3){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.1550	0.000	1	131.1550	0.000	1	131.1550	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5,5a]Ni)(C[5a]C[5,5a]C)(CC[5a]H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5,5a]Ni)(C[5a]C[5,5a]C)(CC[5a]H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>,1|C<4>,1|O<1>}	C(C[5a]C[5a]N[5a])2(H)	129.0990	0.632	2	129.0990	0.400	2	129.0990	0.400	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[6]C)(H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6]C)(H)	124.4930	0.000	1	124.4930	0.000	1	126.2423	2.295	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]C)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH){1|Ni<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	127.1170	0.007	2	127.1170	0.000	2	126.2423	2.295	3	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(O)	127.2330	0.000	1	127.2330	0.000	1	127.2330	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ir<6>,1|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	125.5460	0.071	2	125.5460	0.005	2	125.6038	0.701	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	125.9706	0.874	5	125.9706	0.764	5	125.6038	0.701	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Rh<4>,1|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	124.1250	0.000	1	125.0310	0.791	3	125.6038	0.701	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Rh<6>,1|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	125.4840	0.593	2	125.0310	0.791	3	125.6038	0.701	10	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	122.4098	0.123	5	122.4098	0.015	5	122.2712	2.629	28	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	121.9460	0.000	1	121.9460	0.000	1	122.2712	2.629	28	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	120.2742	0.462	4	120.0217	0.285	6	122.2712	2.629	28	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	119.5165	0.135	2	120.0217	0.285	6	122.2712	2.629	28	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	122.4712	0.763	8	122.4712	0.583	8	122.2712	2.629	28	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	125.1895	0.788	2	125.1895	0.622	2	122.2712	2.629	28	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ru<9>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	122.3597	0.835	4	122.3597	0.698	4	122.2712	2.629	28	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Sn<6>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	124.9410	0.711	2	124.9410	0.506	2	122.2712	2.629	28	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.1790	0.000	1	126.1790	0.000	1	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	122.2735	0.421	2	122.2735	0.177	2	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.3876	2.323	5	125.3876	5.395	5	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.5687	0.260	3	125.5687	0.067	3	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	124.6322	0.298	6	124.6322	0.089	6	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.6075	0.490	2	125.6075	0.240	2	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	124.4330	0.000	1	124.4330	0.000	1	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	122.4130	0.000	1	122.4130	0.000	1	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Rh<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	125.4305	0.295	2	125.4305	0.087	2	124.8298	2.223	23	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.5474	1.688	20	125.2492	1.888	40	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.3447	0.746	6	125.2492	1.888	40	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.0271	0.809	12	125.2492	1.888	40	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.3130	0.024	2	125.2492	1.888	40	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Co<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.6953	0.137	4	126.6953	0.019	4	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	124.4300	0.274	2	124.4300	0.075	2	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.5219	1.443	30	125.6271	2.591	40	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.5840	2.656	6	125.6271	2.591	40	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.4808	0.845	4	125.6271	2.591	40	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.7168	0.502	6	126.5864	2.533	16	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	127.7082	0.594	10	126.5864	2.533	16	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	125.9935	0.623	2	125.9935	0.388	2	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.8757	1.095	201	124.8982	1.225	230	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.9790	1.259	25	124.8982	1.225	230	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|N<2>}	C(C[5a]C[5a]N[5a])2(H)	125.5192	0.537	4	124.8982	1.225	230	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	123.9884	1.232	11	123.7652	1.572	13	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	122.5380	0.359	2	123.7652	1.572	13	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.6530	0.805	2	125.6530	0.648	2	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ir<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.4615	0.807	4	125.4615	0.651	4	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Li<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.1855	0.999	2	126.1855	0.998	2	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.0819	0.750	15	125.0819	0.562	15	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mo<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.7218	1.618	32	124.7218	2.618	32	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.4700	1.502	63	124.4700	2.257	63	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	123.4945	0.056	2	123.4945	0.003	2	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.0807	1.388	6	124.0807	1.927	6	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.9743	1.388	21	124.9743	1.928	21	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	125.4940	0.000	1	125.4940	0.000	1	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.0973	0.733	4	125.4077	0.582	6	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.0285	0.378	2	125.4077	0.582	6	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.9267	0.777	16	124.9267	0.604	16	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Re<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	126.5465	0.569	4	126.5465	0.324	4	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.7160	0.931	2	124.7215	1.182	13	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.6410	1.157	4	124.7215	1.182	13	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	124.4834	1.072	7	124.7215	1.182	13	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ru<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.7813	0.797	38	125.7813	0.635	38	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Sn<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	127.1298	0.313	6	127.1298	0.098	6	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.6563	1.797	42	125.3607	1.815	115	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.0768	0.937	67	125.3607	1.815	115	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.4615	0.192	6	125.3607	1.815	115	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.7555	1.432	4	126.2774	1.281	38	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.9032	0.866	20	126.2774	1.281	38	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	127.7145	0.112	2	126.2774	1.281	38	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.8353	1.176	12	126.2774	1.281	38	125.1653	1.846	731	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	125.8840	0.000	1	125.8840	0.000	1	125.8840	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	130.8410	0.158	2	130.8410	0.025	2	130.8410	0.025	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NCuC)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NCuC)(H)	133.1380	1.081	4	133.1380	1.170	4	133.7600	2.812	5	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CHN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CHN){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	136.2480	0.000	1	136.2480	0.000	1	133.7600	2.812	5	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CN[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CN[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)	123.0510	0.264	2	123.0510	0.070	2	123.0510	0.070	2	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<3>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	125.5330	0.000	1	125.5330	0.000	1	125.5330	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	N[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CN[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CN[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	125.0480	0.000	1	125.0480	0.000	1	125.0480	0.000	1	125.5755	4.877	1029	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NS)	127.7590	0.000	1	127.7590	0.000	1	127.7590	0.000	1	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:S-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCS)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS)	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCS){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	125.6350	0.000	1	125.6350	0.000	1	125.6350	0.000	1	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(CC[5a]C)(CN)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCC){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<4>}	C(C[5a]C[5a]2)(CC[5a]C)(CN)	122.3255	0.037	2	122.3255	0.001	2	122.3255	0.001	2	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]N)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC)	127.8760	0.000	1	127.8760	0.000	1	127.8760	0.000	1	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]N)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(NN)	126.4540	0.290	2	126.4540	0.084	2	126.4540	0.084	2	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:N-2:	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]C)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	129.2480	0.000	1	129.2480	0.000	1	126.8622	3.464	5	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:N-2:	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]H)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NN)	125.5597	0.615	3	125.5597	0.379	3	126.8622	3.464	5	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:N-2:	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]H)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NO)	128.3840	0.000	1	128.3840	0.000	1	126.8622	3.464	5	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:S-2:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	132.5112	0.893	12	132.5112	0.797	12	132.5112	0.797	12	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	127.6190	0.000	1	127.6190	0.000	1	127.6190	0.000	1	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CN)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<2>}	C(C[5a]C[5a]N[5a])2(CN)	130.2550	0.000	1	129.7150	0.583	2	128.0808	3.411	12	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CN)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CN)	129.1750	0.000	1	129.7150	0.583	2	128.0808	3.411	12	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CC)	126.5050	0.455	2	126.5050	0.207	2	128.0808	3.411	12	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CC)	130.4580	3.152	2	130.4580	9.937	2	128.0808	3.411	12	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CC)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CC)	127.2690	0.496	6	127.2690	0.247	6	128.0808	3.411	12	128.8612	9.960	37	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.1999	0.754	8	129.1999	0.569	8	129.1999	0.569	8	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCO)(COO)	126.3140	0.000	1	126.3140	0.000	1	126.3140	0.000	1	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	126.0950	0.000	1	126.0950	0.000	1	126.5323	0.205	4	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]C){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]H)	126.6780	0.424	3	126.6780	0.180	3	126.5323	0.205	4	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|C<3>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHH)	126.3480	0.000	1	126.3480	0.000	1	126.3480	0.000	1	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CC[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(C[6]C[6]2H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CC[6a]2){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(C[6]C[6]2H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C(C[5a]C[5a]2)(C[6a]C[6a]2)2	125.7230	0.000	1	125.7230	0.000	1	125.7230	0.000	1	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CHN)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CHN)(COO)	130.2345	0.414	2	130.2345	0.171	2	130.3490	0.138	4	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CHN)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CHN)2	130.1550	0.000	1	130.1550	0.000	1	130.3490	0.138	4	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]HH)	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]HH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	130.7720	0.000	1	130.7720	0.000	1	130.3490	0.138	4	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	127.2720	0.000	1	127.2720	0.000	1	129.5383	6.987	3	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	132.4420	0.000	1	132.4420	0.000	1	129.5383	6.987	3	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	128.9010	0.000	1	128.9010	0.000	1	129.5383	6.987	3	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	130.8305	1.570	15	130.8305	2.465	15	131.2148	3.225	24	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	130.1770	0.000	1	130.1770	0.000	1	131.2148	3.225	24	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	131.7850	2.395	6	132.0650	4.372	8	131.2148	3.225	24	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	132.9050	0.214	2	132.0650	4.372	8	131.2148	3.225	24	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:N-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NOO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NOO)	130.1502	0.840	6	130.1502	0.706	6	130.1502	0.706	6	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(CHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(CHH)	131.5055	1.278	4	131.5055	1.634	4	131.5055	1.634	4	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C[6])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	128.9460	1.358	2	128.9460	1.843	2	128.9460	1.843	2	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	125.7350	0.000	1	125.7350	0.000	1	125.7350	0.000	1	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	130.0030	0.000	1	130.0030	0.000	1	130.0030	0.000	1	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2H){1|N<2>,2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	128.1250	0.427	2	128.1250	0.182	2	128.1250	0.182	2	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:C-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(PC[6a]3)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(PC[6a]3){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	134.3095	0.107	2	134.3095	0.011	2	134.3095	0.011	2	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Al<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.2404	0.184	5	129.2404	0.034	5	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.8080	0.485	10	127.8080	0.235	10	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.7450	0.137	2	126.7450	0.019	2	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.2060	0.321	6	129.2060	0.103	6	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.5634	1.145	18	128.6528	0.690	41	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.7228	0.479	23	128.6528	0.690	41	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.4310	0.743	4	128.2692	0.353	8	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.1075	0.450	4	128.2692	0.353	8	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.6388	2.237	4	130.6388	5.005	4	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.6377	0.325	8	127.7028	0.437	10	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.9630	1.738	2	127.7028	0.437	10	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CF3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CF3){1|Ni<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	130.4840	0.190	2	130.4840	0.036	2	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.3860	0.232	8	126.3860	0.054	8	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.7185	0.142	2	129.7185	0.020	2	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.0200	0.228	2	129.0200	0.052	2	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	131.4305	0.412	2	131.4305	0.170	2	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pt<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.9705	0.078	2	126.9705	0.006	2	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.4622	0.623	5	129.4622	0.388	5	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Rh<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	126.7780	0.177	4	126.7780	0.031	4	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ru<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.9770	0.264	2	127.9770	0.070	2	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Sn<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.5412	0.815	4	128.5412	0.665	4	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.5454	0.730	12	127.5454	0.532	12	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	129.0023	0.229	4	129.0023	0.052	4	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.1537	0.996	6	127.5696	0.770	30	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.3840	0.533	20	127.5696	0.770	30	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	129.1215	0.456	4	127.5696	0.770	30	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a,6a]2)	129.2610	0.398	4	129.2610	0.158	4	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.7173	0.747	6	128.8367	0.309	18	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	128.8963	0.461	12	128.8367	0.309	18	128.3109	1.369	187	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[6a]C[4,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<3>}	C(C[6a]C[4,6a]C[6a])(C[5a]C[5a]N[5a])2	127.6167	1.132	4	127.6167	1.282	4	127.6167	1.282	4	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]C[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	129.9285	0.114	2	129.9285	0.013	2	129.9285	0.013	2	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCH)	126.1802	1.076	6	126.1802	1.158	6	126.5243	0.829	14	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCH)	126.6760	0.528	2	126.6760	0.278	2	126.5243	0.829	14	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCH)	127.4505	0.730	2	127.4505	0.534	2	126.5243	0.829	14	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCH)	126.5015	0.753	4	126.5015	0.568	4	126.5243	0.829	14	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NOO)	128.7545	0.730	8	128.7387	0.400	31	128.7549	0.403	63	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NOO)	128.7332	0.614	23	128.7387	0.400	31	128.7549	0.403	63	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]C)(CC[5a]N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mg<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NOO)	128.4011	0.434	8	128.4011	0.189	8	128.7549	0.403	63	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NOO)	128.7379	0.312	8	128.7379	0.097	8	128.7549	0.403	63	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]N)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(NOO)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(NOO)	128.9715	0.782	16	128.9715	0.612	16	128.7549	0.403	63	128.6529	2.473	334	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CCFF)	123.9580	1.418	3	123.9580	2.011	3	124.8941	1.727	7	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CF3)	125.3410	0.692	3	125.3410	0.479	3	124.8941	1.727	7	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(CH3)	126.3620	0.000	1	126.3620	0.000	1	124.8941	1.727	7	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[5]C)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|C<4>}	C(C[5a]C[5a]2)(C[5]C[5]2)(CCHH)	126.9530	3.264	2	126.9530	10.654	2	126.9530	10.654	2	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	128.7835	0.112	2	128.7835	0.013	2	128.7835	0.013	2	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	132.0755	0.221	2	132.0755	0.049	2	132.0755	0.049	2	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(CH3)	132.6325	0.592	2	132.6325	0.350	2	132.6325	0.350	2	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CCHH)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCHH)	126.5125	0.561	2	126.7303	0.308	6	127.2074	0.554	27	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CCHH)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<6>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCHH)	126.8392	0.602	4	126.7303	0.308	6	127.2074	0.554	27	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CCHH)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CCHH)	127.1254	0.684	14	127.1254	0.468	14	127.2074	0.554	27	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]C)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])2(CC[5a]HH)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]C){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(CC[5a]HH)	127.7806	0.710	7	127.7806	0.504	7	127.2074	0.554	27	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:C-4:	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]C)(CCN)	C[5a](C[5a]N[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(CH3)	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]C)(CCN){1|C<3>}	C[5a](C[5a]N[5a]C)2(CH3){1|Pt<4>}	C(C[5a]C[5a]N[5a])(NC[6a]Pt)(CH3)	136.3450	0.280	2	136.3450	0.078	2	136.3450	0.078	2	127.7827	7.841	44	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH)	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH){1|B<4>,1|C<3>,1|N<2>}	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH){1|B<4>,1|C<3>,1|N<2>}	C(C[5a]C[5a,6]C[5a])(CH3)(H)	127.2600	0.000	1	127.2600	0.000	1	127.2600	0.000	1	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3){2|C<3>}	C(C[5a]C[5a,6]C[5a])(CH3)(O)	123.7700	0.000	1	123.7700	0.000	1	123.7700	0.000	1	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(CH3)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCO){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(CH3){4|C<3>}	C(C[5a]C[5a,6]C[5a])(CH3)(O)	121.5220	0.000	1	121.5220	0.000	1	121.5220	0.000	1	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	124.5430	0.093	2	124.5430	0.009	2	124.5472	2.564	6	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	127.5370	0.000	1	127.5370	0.000	1	124.5472	2.564	6	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	124.1510	0.000	1	124.1510	0.000	1	124.5472	2.564	6	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	122.8230	0.000	1	122.8230	0.000	1	124.5472	2.564	6	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	123.6860	0.000	1	123.6860	0.000	1	124.5472	2.564	6	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[5a,6a]C[3])(C[5a]C[5a,6a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<2>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[3])(C[5a]C[5a,6a]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	127.1310	0.000	1	127.1310	0.000	1	127.1310	0.000	1	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	128.0580	0.000	1	128.0580	0.000	1	128.0580	0.000	1	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CCO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CCO){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	127.3730	0.000	1	127.3730	0.000	1	127.6140	0.116	2	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	127.8550	0.000	1	127.8550	0.000	1	127.6140	0.116	2	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	130.4090	0.000	1	129.2825	4.045	6	128.3635	4.427	13	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	128.2563	2.569	3	129.2825	4.045	6	128.3635	4.427	13	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	130.2585	0.832	2	129.2825	4.045	6	128.3635	4.427	13	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.7200	0.000	1	123.7200	0.000	1	128.3635	4.427	13	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCCH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCCH){2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	128.0890	0.000	1	128.0890	0.000	1	128.3635	4.427	13	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCO){1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	126.1010	0.000	1	126.1010	0.000	1	128.3635	4.427	13	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>}	C(C[5a]C[5a]2)(CH3)(O)	128.9330	0.223	3	128.9330	0.050	3	128.3635	4.427	13	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO){1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|S<2>}	C(C[5a]C[5a]2)(CH3)(O)	128.3220	0.000	1	128.3220	0.000	1	128.3635	4.427	13	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	124.3190	2.454	3	125.7458	12.156	4	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	130.0260	0.000	1	125.7458	12.156	4	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.2310	0.000	1	123.2310	0.000	1	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	122.9957	0.338	3	123.1568	0.327	5	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	123.3985	0.940	2	123.1568	0.327	5	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH)	C(C[5a]C[5a]2)(CCCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CCCH)(O)	123.6730	0.000	1	123.6730	0.000	1	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|N<3>}	C(C[5a]C[5a]2)(CH3)(O)	121.9080	0.000	1	122.7648	0.373	18	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]2)(CH3)(O)	122.7872	0.643	10	122.7648	0.373	18	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	122.8551	0.552	7	122.7648	0.373	18	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	127.0210	0.000	1	127.0210	0.000	1	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|H<1>}	C(C[5a]C[5a]2)(CCHH)(O)	132.1540	0.000	1	132.1540	0.000	1	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	126.2110	0.000	1	126.2110	0.000	1	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|S<2>}	C(C[5a]C[5a]2)(CH3)(O)	121.8430	0.000	1	121.8430	0.000	1	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	C(C[5a]C[5a]2)(CH3)(O)	125.6570	0.000	1	125.6570	0.000	1	123.7742	5.279	34	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CCO)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CCO){4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CH3){1|O<1>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.5620	0.512	2	123.5620	0.262	2	123.5620	0.262	2	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(CCO)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(CCO){2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]2)(CH3)(O)	122.9790	0.000	1	122.9790	0.000	1	122.9790	0.000	1	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CCO){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|O<2>,2|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.8160	0.000	1	123.8160	0.000	1	123.0390	1.207	2	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CCO){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	122.2620	0.000	1	122.2620	0.000	1	123.0390	1.207	2	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CCO){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){4|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.4280	0.000	1	123.4280	0.000	1	124.6965	4.473	12	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	128.5610	0.000	1	128.5610	0.000	1	124.6965	4.473	12	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]2)(CH3)(O)	122.5925	0.613	2	122.5925	0.376	2	124.6965	4.473	12	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	123.2790	0.342	3	123.2790	0.117	3	124.6965	4.473	12	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	126.3690	0.598	2	126.3690	0.358	2	124.6965	4.473	12	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	125.9200	0.000	1	125.9200	0.000	1	124.6965	4.473	12	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]N[5a]C)2(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]2)(CH3)(O)	125.3445	2.980	2	125.3445	8.883	2	124.6965	4.473	12	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	126.9175	0.111	2	126.9175	0.012	2	131.4679	13.899	7	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	132.9042	2.736	4	132.9042	7.486	4	131.4679	13.899	7	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCCH)(O)	134.8230	0.000	1	134.8230	0.000	1	131.4679	13.899	7	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	134.0550	0.000	1	134.0550	0.000	1	134.4730	0.366	4	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CHHS)(O)	134.8570	0.000	1	134.8570	0.000	1	134.4730	0.366	4	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|O<2>}	C(C[5a]C[5a]N[5a])(CH3)(O)	135.1130	0.000	1	135.1130	0.000	1	134.4730	0.366	4	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO)	C[5a](C[5a]N[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO){1|C<3>}	C[5a](C[5a]N[5a]C)2(CH3){1|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	133.8670	0.000	1	133.8670	0.000	1	134.4730	0.366	4	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	125.7590	0.513	2	125.7590	0.264	2	125.7590	0.264	2	125.8836	13.719	90	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|C<4>,1|O<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){1|C<3>,1|N<3>}	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCH)	124.2480	0.000	1	124.2480	0.000	1	125.3800	2.563	2	128.1062	9.044	6	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCC){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)	126.5120	0.000	1	126.5120	0.000	1	125.3800	2.563	2	128.1062	9.044	6	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(CCH)	130.7690	0.212	3	130.7690	0.045	3	130.7690	0.045	3	128.1062	9.044	6	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[3]-4:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH)	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	125.5700	0.000	1	125.5700	0.000	1	125.5700	0.000	1	128.1062	9.044	6	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	4:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[3]-4:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[3]O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[3]O){1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3){1|C<4>}	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	121.7390	0.000	1	121.7390	0.000	1	121.7390	0.000	1	129.9717	51.303	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:3:4:	4:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	134.0880	0.970	2	134.0880	0.941	2	134.0880	0.941	2	129.9717	51.303	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[4]-4:O[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C)(C[4]C[4]2H)(O[5a]C[5a])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]C)(C[4]C[4]2H)(O[5a]C[5a]){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5a]C[5a]2)(OC)(O)	129.1170	0.000	1	129.1170	0.000	1	129.1170	0.000	1	129.1170	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a](C[5a]N[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]C[5a,6a]C){1|N<3>,1|O<1>,6|C<3>}	C(C[5a]C[5a,6a]C[5a])(OC)(O)	125.5730	0.000	1	125.5730	0.000	1	125.5730	0.000	1	131.2308	5.593	21	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	131.5137	2.029	20	131.5137	4.118	20	131.5137	4.118	20	131.2308	5.593	21	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	130.7640	0.000	1	130.7640	0.000	1	130.7640	0.000	1	129.7810	1.933	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[3]-4:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[3]C[3]N[3]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[3]C[3]N[3]H)(C[5a]N[5a]C){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NCC)(O)	128.7980	0.000	1	128.7980	0.000	1	128.7980	0.000	1	129.7810	1.933	2	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	131.8705	0.532	2	131.5293	0.491	3	131.3793	0.417	4	131.3793	0.417	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	130.8470	0.000	1	131.5293	0.491	3	131.3793	0.417	4	131.3793	0.417	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[3]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[3]H)(C[5a]N[5a]C){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	130.9290	0.000	1	130.9290	0.000	1	131.3793	0.417	4	131.3793	0.417	4	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	3:4:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]H)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]H)(C[5a]N[5a]C){1|H<1>,3|C<4>,4|C<3>}	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	131.3130	0.000	1	131.3130	0.000	1	131.3130	0.000	1	131.3130	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5,6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO){1|C<3>,2|O<2>}	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>}	C(C[5a]C[5a]2)(OC)(O)	132.3290	0.000	1	132.3290	0.000	1	132.3290	0.000	1	128.5010	10.992	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	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])	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO){1|Cl<1>,2|C<3>}	C[5a](C[6]C[6,6a]2Cl)(C[5a]C[5a]C)(N[5a]O[5a]){1|C<4>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	126.5870	0.057	2	126.5870	0.003	2	126.5870	0.003	2	128.5010	10.992	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	4:3:2:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CC[6a]C)	C[5a](C[5]C[5,6a]C[5]H)(C[5a]C[5a,6a]C)(S[5a]C[5a,6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CC[6a]C){2|H<1>,4|C<3>}	C[5a](C[5]C[5,6a]C[5]H)(C[5a]C[5a,6a]C)(S[5a]C[5a,6a]){1|O<2>,5|C<3>}	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]2)	126.0880	0.000	1	126.0880	0.000	1	126.0880	0.000	1	126.0880	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	4:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	C[5a](C[5]C[5,6a]C[5]H)(C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5]C[5,6a]C[5]H)(C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[5a]C[5a]2)(OC)(O)	127.9220	0.000	1	129.2860	1.698	3	129.2860	1.698	3	129.2860	1.698	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	3:3:3:	4:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	C[5a](C[5]C[5,6a]C[5]H)(C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|H<1>,4|C<3>}	C[5a](C[5]C[5,6a]C[5]H)(C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(C[5a]C[5a]2)(OC)(O)	129.9680	0.778	2	129.2860	1.698	3	129.2860	1.698	3	129.2860	1.698	3	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	4:3:3:	3:3:1:	3:3:1:	N[5a]-4:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[3x6]Li)(H)	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[3x6]Li)(H)	126.1820	0.000	1	126.1820	0.000	1	126.1820	0.000	1	126.1820	0.000	1	127.2926	12.348	14002	127.2983	12.249	15113
727	727	930	0:SP2_SP2_SP2	C[5a]	C[5a]	C	4:3:3:	3:3:1:	3:3:3:	N[5a]-4:C-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Li2)(CC[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Li2)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.7603	3.319	6	127.7603	11.013	6	127.7603	11.013	6	127.7603	11.013	6	127.2926	12.348	14002	127.2983	12.249	15113