727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:2:	3:1:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:Cl-1:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])(Cl)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO){1|N<2>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<2>}	S(C[5a]N[5a]S[5a])(Cl)(O)2	120.7560	0.000	1	120.7560	0.000	1	120.7560	0.000	1	120.7560	0.000	1	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:2:	3:2:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<2>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<2>}	S(C[5a]N[5a]S[5a])(NH)(O)2	122.5420	0.000	1	123.2057	0.757	3	123.2057	0.757	3	123.2057	0.757	3	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:2:	3:2:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<3>}	S(C[5a]N[5a]S[5a])(NH)(O)2	123.5375	0.924	2	123.2057	0.757	3	123.2057	0.757	3	123.2057	0.757	3	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:2:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])(NCC)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<3>}	S(C[5a]N[5a]S[5a])(NCC)(O)2	123.2290	0.000	1	123.2290	0.000	1	122.0418	1.429	32	122.0418	1.429	32	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:2:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])(NHH)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<3>}	S(C[5a]N[5a]S[5a])(NHH)(O)2	122.0988	1.168	29	122.0988	1.364	29	122.0418	1.429	32	122.0418	1.429	32	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:2:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])(NHS)(O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<3>}	S(C[5a]N[5a]S[5a])(NHS)(O)2	120.6220	0.767	2	120.6220	0.588	2	122.0418	1.429	32	122.0418	1.429	32	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:2:1:1:	N[5a]-2:S[5a]-2:S-4:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:N-2:O-1:O-1:	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]S)	S(C[5a]N[5a]S[5a])(NH)(O)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO){1|C<3>,1|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]S){1|C<3>,1|H<1>,1|N<2>}	S(C[5a]N[5a]S[5a])(NH)(O)2	122.6630	0.000	1	122.6630	0.000	1	122.6630	0.000	1	122.6630	0.000	1	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:N[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SNOO)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]2)(NC[6a]H)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SNOO){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S){2|C<3>}	S(C[5a]N[5a]2)(NC[6a]H)(O)2	123.8760	0.000	1	123.8760	0.000	1	123.8760	0.000	1	122.1104	3.137	8	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:N[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]OO)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S){1|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	122.5270	0.000	1	122.5270	0.000	1	122.5270	0.000	1	122.1104	3.137	8	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:N[5a]-2:S-4:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]OO)	N[5a](C[5a]N[5a]S)(N[5a]C[5a]C)	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]S)(N[5a]C[5a]C){1|H<1>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)(O)2	121.1210	0.000	1	121.1210	0.000	1	121.1210	0.000	1	122.1104	3.137	8	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:N[5a]-2:S-4:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SNOO)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]2)(NC[6a]H)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SNOO){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|C<3>,1|H<1>,1|N<2>}	S(C[5a]N[5a]2)(NC[6a]H)(O)2	118.2360	0.000	1	118.2360	0.000	1	118.2360	0.000	1	122.1104	3.137	8	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	122.3120	0.000	1	122.3120	0.000	1	122.3120	0.000	1	122.1104	3.137	8	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	S(C[5a]N[5a]S[5a])2(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	S(C[5a]N[5a]S[5a])2(O)2	122.6765	0.424	2	122.6765	0.179	2	122.6765	0.179	2	122.1104	3.137	8	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:3:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]S){1|H<1>}	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)2	123.4580	0.000	1	123.4580	0.000	1	123.4580	0.000	1	122.1104	3.137	8	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:N[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]2)(CH3)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S){2|C<3>}	S(C[5a]N[5a]2)(CH3)(O)2	122.8160	0.000	1	121.8790	1.756	2	121.8790	1.756	2	121.5419	0.967	13	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:N[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)	S(C[5a]N[5a]2)(CH3)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO){1|C<3>,1|N<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CH3)(O)2	120.9420	0.000	1	121.8790	1.756	2	121.8790	1.756	2	121.5419	0.967	13	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:N[5a]-2:S-4:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO)	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]S)	S(C[5a]N[5a]2)(CH3)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]S){1|N<2>,2|C<3>}	S(C[5a]N[5a]2)(CH3)(O)2	119.5530	0.000	1	120.3025	1.124	2	120.3025	1.124	2	121.5419	0.967	13	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:N[5a]-2:S-4:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO)	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]S)	S(C[5a]N[5a]2)(CH3)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(SCOO){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]S){1|N<3>,2|C<3>}	S(C[5a]N[5a]2)(CH3)(O)2	121.0520	0.000	1	120.3025	1.124	2	120.3025	1.124	2	121.5419	0.967	13	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(CCFH)(O)2	122.1920	0.000	1	122.1920	0.000	1	121.7424	0.633	9	121.5419	0.967	13	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(CCHH)(O)2	121.7629	0.867	7	121.7629	0.751	7	121.7424	0.633	9	121.5419	0.967	13	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	2:2:4:	3:3:	3:4:1:1:	N[5a]-2:S[5a]-2:S-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	121.1500	0.000	1	121.1500	0.000	1	121.7424	0.633	9	121.5419	0.967	13	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:2:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(N[5a]N[5a])	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	N[5a](C[5a]C[5a]S)(N[5a]N[5a]){2|C<4>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	121.7990	0.000	1	121.7990	0.000	1	121.7325	0.009	2	120.4990	4.569	3	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:2:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(N[5a]N[5a])	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	N[5a](C[5a]C[5a]S)(N[5a]N[5a]){1|C<4>,1|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	121.6660	0.000	1	121.6660	0.000	1	121.7325	0.009	2	120.4990	4.569	3	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:2:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(S[5a]C[5a])	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO){1|C<3>}	N[5a](C[5a]C[5a]S)(S[5a]C[5a]){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	118.0320	0.000	1	118.0320	0.000	1	118.0320	0.000	1	120.4990	4.569	3	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:B-4:O-1:O-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SBOO)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])	S(C[5a]N[5a]2)(BC[5]HH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SBOO){2|C<3>}	N[5a](C[5a]N[5a]S)(N[5a]N[5a]){1|C<3>}	S(C[5a]N[5a]2)(BC[5]HH)(O)2	118.1210	0.000	1	118.1210	0.000	1	118.1210	0.000	1	122.0844	2.350	12	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])	S(C[5a]N[5a]2)(CCHH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	N[5a](C[5a]N[5a]S)(N[5a]N[5a]){1|C<3>}	S(C[5a]N[5a]2)(CCHH)(O)2	122.1960	0.800	9	122.1960	0.640	9	122.3841	0.923	10	122.0844	2.350	12	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:O-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])	S(C[5a]N[5a]2)(CC[5]HH)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SCOO){2|C<3>}	N[5a](C[5a]N[5a]S)(N[5a]N[5a]){1|C<3>}	S(C[5a]N[5a]2)(CC[5]HH)(O)2	124.0770	0.000	1	124.0770	0.000	1	122.3841	0.923	10	122.0844	2.350	12	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-4:O-1:O-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[5]OO)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[5]OO){2|C<3>}	N[5a](C[5a]N[5a]S)(N[5a]N[5a]){1|C<3>}	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	123.0510	0.000	1	123.0510	0.000	1	123.0510	0.000	1	122.0844	2.350	12	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H){1|C<3>,1|C<4>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	118.3690	0.000	1	118.3690	0.000	1	119.9800	2.335	3	119.9800	2.335	3	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	121.4090	0.000	1	121.4090	0.000	1	119.9800	2.335	3	119.9800	2.335	3	121.8652	1.946	76	121.8652	1.946	76
727	519	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:3:	3:3:1:1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC[6a]OO){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,2|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	120.1620	0.000	1	120.1620	0.000	1	119.9800	2.335	3	119.9800	2.335	3	121.8652	1.946	76	121.8652	1.946	76
727	519	955	0:SP2_SP2_SP3	C[5,5a]	N[5a]	P[5]	3:4:2:	3:3:	3:3:4:1:	N[5,5a]-3:P[5]-4:N[5a]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:C-4:O-1:	C[5,5a](N[5,5a]C[5,6a]C[5a])(P[5]C[5,6a]CO)(N[5a]C[5a])	N[5a](C[5,5a]N[5,5a]P[5])(C[5a]C[5a]H)	P[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(CC3)(O)	C[5,5a](N[5,5a]C[5,6a]C[5a])(P[5]C[5,6a]CO)(N[5a]C[5a]){2|C<3>,2|H<1>}	N[5a](C[5,5a]N[5,5a]P[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	P[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(CC3)(O){1|H<1>,4|C<3>}	137.6300	0.000	1	137.6300	0.000	1	137.6300	0.000	1	137.6300	0.000	1	137.6300	0.000	1	125.3724	47.108	5
727	519	955	0:SP2_SP2_SP3	C[5a]	N[5a]	P[5]	4:3:2:	3:2:	3:3:3:1:	P[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]P[5])(N[5a]N[5a])	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]N[5a])(O)	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a]){5|C<3>}	N[5a](C[5a]C[5a]P[5])(N[5a]N[5a]){1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,5a]C[5,5a]C[5a])2(C[5a]C[5a]N[5a])(O){1|N<2>,1|N<3>,2|C<3>,2|S<2>,3|H<1>}	122.0940	0.424	2	122.0940	0.180	2	122.3080	0.207	4	122.3080	0.207	4	122.3080	0.207	4	125.3724	47.108	5
727	519	955	0:SP2_SP2_SP3	C[5a]	N[5a]	P[5]	4:3:2:	3:2:	3:3:3:1:	P[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:O-1:	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]P[5])(N[5a]N[5a])	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[5a]C[5a]N[5a])(O)	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,4|C<3>}	N[5a](C[5a]C[5a]P[5])(N[5a]N[5a]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[5a]C[5a]N[5a])(O){1|H<1>,1|N<2>,1|N<3>,2|S<2>,4|C<3>}	122.5220	0.506	2	122.5220	0.256	2	122.3080	0.207	4	122.3080	0.207	4	122.3080	0.207	4	125.3724	47.108	5
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])2(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a])2(NHH){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(H)2	123.6917	0.376	4	123.6917	0.142	4	123.6917	0.142	4	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]N[5a]2)(O)2	121.9003	0.396	3	122.4638	0.303	35	122.4638	0.303	35	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(O)2	122.5698	0.496	17	122.4638	0.303	35	122.4638	0.303	35	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|Co<6>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Co<6>}	N(C[5a]N[5a]2)(O)2	122.7945	0.362	4	122.4638	0.303	35	122.4638	0.303	35	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(O)2	121.9845	0.200	2	122.4638	0.303	35	122.4638	0.303	35	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|N<3>}	N(C[5a]N[5a]2)(O)2	122.3150	0.000	1	122.4638	0.303	35	122.4638	0.303	35	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|O<1>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|O<1>}	N(C[5a]N[5a]2)(O)2	122.3486	0.734	7	122.4638	0.303	35	122.4638	0.303	35	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|O<2>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|O<2>}	N(C[5a]N[5a]2)(O)2	122.9430	0.000	1	122.4638	0.303	35	122.4638	0.303	35	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH)	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]O[5a])(H)2	129.0734	0.729	8	129.0734	0.532	8	129.0734	0.532	8	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	123.8453	0.802	24	123.8470	0.611	45	123.8470	0.611	45	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	124.2357	0.739	6	123.8470	0.611	45	123.8470	0.611	45	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	123.5550	0.742	5	123.8470	0.611	45	123.8470	0.611	45	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|N<2>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|N<2>}	N(C[5a]N[5a]S[5a])(H)2	124.2875	0.999	2	123.8470	0.611	45	123.8470	0.611	45	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|P<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|P<4>}	N(C[5a]N[5a]S[5a])(H)2	123.7390	0.000	1	123.8470	0.611	45	123.8470	0.611	45	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<1>}	N(C[5a]N[5a]S[5a])(H)2	122.9570	0.000	1	123.8470	0.611	45	123.8470	0.611	45	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<2>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	N(C[5a]N[5a]S[5a])(H)2	123.6910	0.940	5	123.8470	0.611	45	123.8470	0.611	45	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	N(C[5a]N[5a]S[5a])(H)2	123.9150	0.000	1	123.8470	0.611	45	123.8470	0.611	45	123.7685	3.586	92	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:2:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:O-1:	C[5a](N[5a]N[5a])2(NNO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[5a])(O)	C[5a](N[5a]N[5a])2(NNO){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(NC[5a])(O)	124.8630	0.000	1	124.8630	0.000	1	124.8630	0.000	1	121.8187	10.093	3	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|S<2>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	N(C[5a]N[5a]S[5a])(NC)(H)	122.0690	0.000	1	122.0690	0.000	1	120.2965	6.284	2	121.8187	10.093	3	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(NN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(NN)(H)	118.5240	0.000	1	118.5240	0.000	1	120.2965	6.284	2	121.8187	10.093	3	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]N[5a])2(NC[5a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a])2(NC[5a]H){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)2(H)	119.6345	0.394	2	119.6345	0.155	2	119.6345	0.155	2	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](N[5a]N[5a])2(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a])2(NHN){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(NOO)(H)	117.3210	0.000	1	117.3210	0.000	1	117.3210	0.000	1	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(N[5a]S[5a])(NC[6a]H)	N[5a](C[5a]N[5a]N)(S[5a]C[5a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(N[5a]S[5a])(NC[6a]H){1|N<3>}	N[5a](C[5a]N[5a]N)(S[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	124.1965	0.404	2	124.1965	0.163	2	124.1965	0.163	2	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]H)	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]H){1|C<3>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)	129.1653	3.014	3	125.7475	52.781	4	125.7475	52.781	4	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]H)	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NC[6a]H){1|H<1>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)	115.4940	0.000	1	125.7475	52.781	4	125.7475	52.781	4	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	120.4934	0.441	5	120.8633	0.401	39	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<2>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<2>}	N(C[5a]N[5a]S[5a])(CCO)(H)	121.8895	0.064	2	120.8633	0.401	39	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	N(C[5a]N[5a]S[5a])(CCO)(H)	120.8569	0.614	32	120.8633	0.401	39	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	120.4180	0.305	2	120.4180	0.093	2	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	123.4730	0.000	1	123.4730	0.000	1	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]C)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]C)(H)	122.1790	0.000	1	122.1790	0.000	1	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	121.5579	0.646	8	121.1915	0.710	12	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	119.8340	0.223	2	121.1915	0.710	12	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	120.9190	0.000	1	121.1915	0.710	12	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|O<2>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|O<2>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	121.2480	0.000	1	121.1915	0.710	12	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(CNN)(H)	124.8370	0.000	1	124.8370	0.000	1	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(CNO)(H)	119.3783	0.761	3	119.7320	0.632	5	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]S[5a])(CNO)(H)	120.2625	0.657	2	119.7320	0.632	5	120.9500	0.961	61	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	121.2313	3.971	6	122.9851	13.553	20	122.9851	13.553	20	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	123.3778	3.961	4	122.9851	13.553	20	122.9851	13.553	20	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|N<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	123.8802	3.407	10	122.9851	13.553	20	122.9851	13.553	20	121.6180	7.261	90	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:3:4:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a])2(NC[5a]C)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)2(CH3)	C[5a](N[5a]N[5a])2(NC[5a]C){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)2(CH3)	120.2490	0.000	1	120.2490	0.000	1	120.2490	0.000	1	120.2490	0.000	1	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH)	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(CH3)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]O[5a])(CH3)(H)	129.7820	0.000	1	129.7820	0.000	1	129.7820	0.000	1	124.4851	4.360	11	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CCHH)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(CCHH)(H)	125.3280	0.000	1	125.3280	0.000	1	124.0667	1.453	9	124.4851	4.360	11	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	123.8605	0.859	2	123.8605	0.738	2	124.0667	1.453	9	124.4851	4.360	11	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	124.4190	1.259	4	124.4190	1.586	4	124.0667	1.453	9	124.4851	4.360	11	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	122.1000	0.000	1	122.1000	0.000	1	124.0667	1.453	9	124.4851	4.360	11	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]S[5a])(CH3)(H)	123.7750	0.000	1	123.7750	0.000	1	124.0667	1.453	9	124.4851	4.360	11	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6]C[6]2H)(H)	122.9540	0.000	1	122.9540	0.000	1	122.9540	0.000	1	124.4851	4.360	11	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:C-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|S<4>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|S<4>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	120.9270	0.000	1	120.9270	0.000	1	120.9270	0.000	1	120.9270	0.000	1	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(CC[6a]HH)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|H<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)2	123.2100	0.000	1	123.2100	0.000	1	123.2100	0.000	1	123.2100	0.000	1	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(NHH)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]N[5a]2)(H)2	120.7300	0.000	1	120.7300	0.000	1	120.7300	0.000	1	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]2)(H)2	122.3595	0.709	2	122.2647	0.278	3	122.2647	0.278	3	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	122.0750	0.000	1	122.2647	0.278	3	122.2647	0.278	3	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N){1|C<3>,1|N<2>}	N(C[5a]N[5a]2)(O)2	120.6890	0.000	1	120.9160	0.103	2	120.9160	0.103	2	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N){1|C<3>,1|N<3>}	N(C[5a]N[5a]2)(O)2	121.1430	0.000	1	120.9160	0.103	2	120.9160	0.103	2	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(H)2	120.4710	0.000	1	120.6630	0.074	2	120.6630	0.074	2	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(H)2	120.8550	0.000	1	120.6630	0.074	2	120.6630	0.074	2	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<4>,1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(O)2	121.3692	0.356	5	121.7254	0.671	22	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]N[5a]2)(O)2	121.7845	0.686	4	121.7254	0.671	22	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<3>}	N(C[5a]N[5a]2)(O)2	121.3800	0.000	1	121.7254	0.671	22	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(O)2	120.6570	0.828	3	121.7254	0.671	22	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|H<1>,2|N<2>}	N(C[5a]N[5a]2)(O)2	122.4650	0.854	2	121.7254	0.671	22	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,1|N<3>,1|O<1>}	N(C[5a]N[5a]2)(O)2	122.0392	0.742	5	121.7254	0.671	22	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|Ni<6>,1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|Ni<6>,1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(O)2	122.7485	0.080	2	121.7254	0.671	22	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]N[5a]2)(O)2	122.5640	0.134	2	122.5640	0.018	2	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(O)2	121.9485	0.555	2	121.9485	0.308	2	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N){1|H<1>,1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(O)2	122.8560	0.000	1	122.8560	0.000	1	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]2)(O)2	121.6323	0.261	3	121.5986	0.404	14	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]2)(O)2	121.6055	0.169	2	121.5986	0.404	14	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|N<3>}	N(C[5a]N[5a]2)(O)2	120.9095	0.093	2	121.5986	0.404	14	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){2|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(O)2	121.7790	0.806	7	121.5986	0.404	14	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|O<2>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|C<4>}	N(C[5a]N[5a]2)(O)2	121.5440	0.000	1	121.5440	0.000	1	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|B<4>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|B<4>}	N(C[5a]N[5a]2)(O)2	121.6372	0.387	6	121.2242	0.428	39	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(O)2	121.3960	0.000	1	121.2242	0.428	39	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(O)2	120.8766	0.838	9	121.2242	0.428	39	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<4>}	N(C[5a]N[5a]2)(O)2	121.0722	0.394	6	121.2242	0.428	39	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<4>}	N(C[5a]N[5a]2)(O)2	120.9023	0.158	6	121.2242	0.428	39	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(O)2	122.2823	0.276	3	121.2242	0.428	39	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){2|N<3>}	N[5a](C[5a]N[5a]N)2{1|N<3>}	N(C[5a]N[5a]2)(O)2	121.2429	0.608	8	121.2242	0.428	39	121.5001	0.558	81	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|N<3>}	N(C[5a]N[5a]2)(H)2	123.4510	0.000	1	123.4510	0.000	1	124.0867	0.197	6	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|N<3>}	N(C[5a]N[5a]2)(H)2	123.7880	0.000	1	123.7880	0.000	1	124.0867	0.197	6	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])2(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a])2(NHH){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(H)2	124.3203	0.301	4	124.3203	0.091	4	124.0867	0.197	6	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]2)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]2){3|N<2>}	N(C[5a]N[5a]2)(O)2	120.2530	0.000	1	120.4470	0.075	2	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]2)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]2){1|N<3>,2|N<2>}	N(C[5a]N[5a]2)(O)2	120.6410	0.000	1	120.4470	0.075	2	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]B)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|B<4>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]B){1|N<3>}	N(C[5a]N[5a]2)(O)2	120.5303	0.395	6	120.5303	0.156	6	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|C<3>}	N(C[5a]N[5a]2)(O)2	120.7010	0.350	5	120.2466	0.462	23	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|H<1>}	N(C[5a]N[5a]2)(O)2	119.9793	0.284	3	120.2466	0.462	23	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|H<1>}	N(C[5a]N[5a]2)(O)2	120.4025	0.425	2	120.2466	0.462	23	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<2>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|N<2>}	N(C[5a]N[5a]2)(O)2	119.4942	0.563	6	120.2466	0.462	23	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|N<3>}	N(C[5a]N[5a]2)(O)2	120.7113	0.593	6	120.2466	0.462	23	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|O<2>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|O<2>}	N(C[5a]N[5a]2)(O)2	120.1910	0.000	1	120.2466	0.462	23	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|C<3>}	N(C[5a]N[5a]2)(O)2	120.7770	0.751	11	120.5765	0.752	25	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|C<4>}	N(C[5a]N[5a]2)(O)2	120.5165	0.315	2	120.5765	0.752	25	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|N<3>}	N(C[5a]N[5a]2)(O)2	119.4102	0.279	5	120.5765	0.752	25	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){2|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|H<1>}	N(C[5a]N[5a]2)(O)2	121.1116	0.676	7	120.5765	0.752	25	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]N){1|H<1>}	N(C[5a]N[5a]2)(O)2	121.0820	0.045	2	120.8823	0.060	10	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){2|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]N){1|N<3>}	N(C[5a]N[5a]2)(O)2	120.8324	0.249	8	120.8823	0.060	10	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|O<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]O){1|C<3>}	N(C[5a]N[5a]2)(O)2	119.8596	0.886	5	119.8596	0.784	5	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(O)2	122.3153	0.600	3	122.0477	0.260	20	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(O)2	122.0005	0.499	17	122.0477	0.260	20	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]H)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]H)	N(C[5a]N[5a]2)(O)2	122.7105	0.713	2	122.7105	0.509	2	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	121.4510	0.000	1	121.4510	0.000	1	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|O<1>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]O)	N(C[5a]N[5a]2)(O)2	121.6164	1.070	7	121.6609	0.997	8	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]O)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|O<2>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]O)	N(C[5a]N[5a]2)(O)2	121.9720	0.000	1	121.6609	0.997	8	120.9156	1.011	102	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(NHH)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(NHH){1|C<3>,1|N<3>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]N){1|N<2>,2|N<3>}	N(C[5a]N[5a]2)(H)2	121.7020	0.000	1	121.7020	0.000	1	121.7020	0.000	1	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N(C[5a]N[5a]2)(H)2	121.4095	0.415	2	121.8460	0.658	3	121.8460	0.658	3	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|N<3>,1|O<1>}	N(C[5a]N[5a]2)(H)2	122.7190	0.000	1	121.8460	0.658	3	121.8460	0.658	3	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(O)2	119.6250	0.000	1	119.3370	0.166	2	119.3370	0.166	2	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|O<1>,2|N<2>}	N(C[5a]N[5a]2)(O)2	119.0490	0.000	1	119.3370	0.166	2	119.3370	0.166	2	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]N){1|N<3>,2|C<3>}	N(C[5a]N[5a]2)(O)2	119.6550	0.051	2	119.9731	0.324	8	120.6105	1.175	13	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]N){1|N<3>,2|N<2>}	N(C[5a]N[5a]2)(O)2	120.0792	0.632	6	119.9731	0.324	8	120.6105	1.175	13	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]Ni)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NOO){1|Ni<6>,1|C<3>}	N[5a](N[5a]C[5a]Ni)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]2)(O)2	120.0020	0.000	1	120.0020	0.000	1	120.6105	1.175	13	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a])2(NOO)	N[5a](N[5a]N[5a]Co)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a])2(NOO){1|Co<6>}	N[5a](N[5a]N[5a]Co)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	122.0373	0.156	4	122.0373	0.024	4	120.6105	1.175	13	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]O[5a])(H)2	127.8060	0.000	1	127.8060	0.000	1	127.8060	0.000	1	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(O[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(NHH){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]N){3|C<3>}	N(C[5a]N[5a]O[5a])(H)2	128.8290	0.000	1	128.8290	0.000	1	128.3951	0.544	10	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(O[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]N){1|C<3>}	N(C[5a]N[5a]O[5a])(H)2	127.2400	0.576	2	127.2400	0.331	2	128.3951	0.544	10	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]N){1|C<3>,1|N<2>}	N(C[5a]N[5a]O[5a])(H)2	128.8810	0.485	3	128.8810	0.235	3	128.3951	0.544	10	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]C[5])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]O[5a]N){1|C<3>,1|N<3>}	N(C[5a]N[5a]O[5a])(H)2	128.8720	0.000	1	128.8720	0.000	1	128.3951	0.544	10	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH){1|N<2>}	N[5a](C[5a]N[5a]N)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	128.5905	0.149	2	128.3757	0.150	3	128.3951	0.544	10	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(NHH){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(H)2	127.9460	0.000	1	128.3757	0.150	3	128.3951	0.544	10	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.2195	0.111	2	124.2195	0.012	2	124.2195	0.012	2	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.0017	0.709	3	124.0628	0.625	36	124.0628	0.625	36	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.0078	0.826	28	124.0628	0.625	36	124.0628	0.625	36	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.6010	0.000	1	124.0628	0.625	36	124.0628	0.625	36	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|O<2>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.3588	0.752	4	124.0628	0.625	36	124.0628	0.625	36	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]N[5a]S[5a])(H)2	124.8683	0.252	4	124.8683	0.064	4	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	123.5105	0.085	4	124.3972	0.527	21	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	124.5520	0.000	1	124.3972	0.527	21	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	124.7340	0.543	5	124.3972	0.527	21	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	124.5067	0.460	4	124.3972	0.527	21	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|N<3>}	N(C[5a]N[5a]S[5a])(H)2	125.5910	0.000	1	124.3972	0.527	21	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.2208	0.997	4	124.3972	0.527	21	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	124.7885	0.281	2	124.3972	0.527	21	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N){2|C<4>,2|H<1>}	N(C[5a]N[5a]S[5a])(H)2	124.3490	0.000	1	124.3490	0.000	1	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<3>}	N(C[5a]N[5a]S[5a])(H)2	124.4710	0.305	2	124.4710	0.093	2	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.5620	0.000	1	124.2979	0.431	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]N[5a]S[5a])(H)2	124.4913	0.285	3	124.2979	0.431	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.2499	0.792	8	124.2979	0.431	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.6780	0.000	1	124.2979	0.431	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	N(C[5a]N[5a]S[5a])(H)2	123.4570	0.000	1	124.2979	0.431	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	125.8575	0.535	2	124.2553	1.021	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	124.6933	1.093	3	124.2553	1.021	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|N<3>}	N(C[5a]N[5a]S[5a])(H)2	122.8430	0.000	1	124.2553	1.021	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|P<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|P<3>}	N(C[5a]N[5a]S[5a])(H)2	123.9367	0.574	3	124.2553	1.021	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|S<4>}	N(C[5a]N[5a]S[5a])(H)2	123.6540	0.000	1	124.2553	1.021	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	123.8680	0.570	4	124.2553	1.021	14	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	124.1580	0.000	1	124.1580	0.000	1	124.3686	0.554	57	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>,1|O<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H){1|O<1>}	N(C[5a]N[5a]S[5a])(H)2	122.8475	0.176	2	122.8475	0.031	2	122.8475	0.031	2	122.3615	4.087	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N-2:O-1:	C[5a](N[5a]N[5a])2(NNO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NC[5a])(O)	C[5a](N[5a]N[5a])2(NNO){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NC[5a])(O)	121.1210	0.000	1	121.1210	0.000	1	121.1210	0.000	1	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC)(H)	123.6035	0.392	2	123.6035	0.154	2	123.4027	2.137	4	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC[5])(H)	121.4560	0.000	1	121.4560	0.000	1	123.4027	2.137	4	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC[6])(H)	124.9480	0.000	1	124.9480	0.000	1	123.4027	2.137	4	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC)(H)	124.0300	0.000	1	124.0300	0.000	1	123.2542	0.887	21	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N){2|C<4>,2|H<1>}	N(C[5a]N[5a]S[5a])(NC)(H)	122.4665	0.407	2	122.4665	0.165	2	123.2542	0.887	21	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC)(H)	123.6863	0.587	13	123.6863	0.344	13	123.2542	0.887	21	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC[5])(H)	122.7970	0.000	1	122.7970	0.000	1	123.2542	0.887	21	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC[6])(H)	123.4730	0.000	1	123.4730	0.000	1	123.2542	0.887	21	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC[5])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[5])(H)	121.2435	0.722	2	121.2435	0.521	2	123.2542	0.887	21	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC[6])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(NC[6])(H)	122.6960	0.000	1	122.6960	0.000	1	123.2542	0.887	21	123.1950	1.148	26	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]N){1|C<2>,2|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	119.7270	0.769	2	119.7270	0.592	2	119.4063	0.604	3	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	118.7650	0.000	1	118.7650	0.000	1	119.4063	0.604	3	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NCH){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	124.4760	0.000	1	124.4760	0.000	1	124.4760	0.000	1	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(N[5a]S[5a])(NC[6a]H)	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(N[5a]S[5a])(NC[6a]H){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	115.1415	0.511	2	115.1415	0.261	2	115.1415	0.261	2	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(NCH){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|N<3>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	119.5510	0.000	1	119.5510	0.000	1	119.5510	0.000	1	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]N[5a])2(NC[5a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a])2(NC[5a]H){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)2(H)	126.9920	0.008	2	126.9920	0.000	2	126.9920	0.000	2	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]N[5a])2(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a])2(NHN){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)(NOO)(H)	128.7980	0.000	1	128.7980	0.000	1	128.7980	0.000	1	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	124.6840	0.000	1	124.1503	0.780	3	124.1503	0.780	3	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NC[6a]H){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	123.8835	1.064	2	124.1503	0.780	3	124.1503	0.780	3	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]O[5a])(CNN)(H)	129.1920	0.000	1	129.1920	0.000	1	129.1920	0.000	1	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|Cl<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	120.7690	0.000	1	120.7399	0.500	35	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	120.8729	0.719	22	120.7399	0.500	35	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|O<2>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	120.4937	0.676	12	120.7399	0.500	35	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	122.7533	0.579	3	122.7533	0.335	3	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	120.7860	0.619	2	120.9314	0.611	7	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	120.9896	0.898	5	120.9314	0.611	7	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNN)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNN)(H)	125.6975	1.189	2	125.6975	1.413	2	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|Cl<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNO)(H)	121.0755	0.149	2	121.0755	0.022	2	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNS)(H)	117.7487	0.182	3	117.7487	0.033	3	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(COO)(H)	121.2718	0.304	5	121.2718	0.092	5	120.9444	1.980	57	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N){3|C<3>}	N(C[5a]N[5a]S[5a])2(H)	125.9310	0.440	2	125.9310	0.193	2	125.9310	0.193	2	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6]C[6]N[6])(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6]C[6]N[6])(H)	123.6035	0.187	2	123.6035	0.035	2	123.6035	0.035	2	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	124.2886	1.965	8	124.2886	3.860	8	123.8681	4.969	9	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	120.5040	0.000	1	120.5040	0.000	1	123.8681	4.969	9	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	N(C[5a]N[5a]S[5a])(NHH)(H)	123.5530	0.000	1	123.2230	0.086	3	122.9988	0.137	5	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NHH)(H)	123.0580	0.091	2	123.2230	0.086	3	122.9988	0.137	5	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NHS)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NHS)(H)	122.6625	0.028	2	122.6625	0.001	2	122.9988	0.137	5	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:P-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	123.6390	0.000	1	123.6390	0.000	1	123.6390	0.000	1	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	N[5a](C[5a]C[5a]Br)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CCO)(H)	120.9670	0.000	1	120.9670	0.000	1	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	119.7020	0.000	1	120.6443	0.670	3	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCO)(H)	121.1155	0.088	2	120.6443	0.670	3	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	122.8180	0.000	1	122.8180	0.000	1	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	121.2790	0.420	2	121.2790	0.176	2	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	120.2150	0.129	2	120.2150	0.017	2	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|Br<1>}	N(C[5a]N[5a]S[5a])(CNO)(H)	121.1940	0.000	1	122.9550	3.323	3	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CNO)(H)	122.8370	0.000	1	122.9550	3.323	3	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNO)(H)	124.8340	0.000	1	122.9550	3.323	3	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNS)(H)	125.0490	0.740	3	125.0490	0.548	3	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|Fe<10>,1|N<3>,2|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	121.4460	0.284	2	121.4460	0.081	2	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	120.8514	0.654	5	120.7930	0.381	7	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|I<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|I<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCO)(H)	120.6470	0.720	2	120.7930	0.381	7	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	123.8995	0.490	2	123.8995	0.240	2	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	120.9280	0.259	2	120.9280	0.067	2	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CNS)(H)	118.5585	0.955	2	118.5585	0.913	2	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CCO)(H)	121.2660	0.072	2	121.0373	0.149	16	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCO)(H)	121.0046	0.403	14	121.0373	0.149	16	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[3]O)(H)	121.4620	0.000	1	121.4620	0.000	1	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[5a]O)(H)	121.5070	0.000	1	121.5070	0.000	1	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|Br<1>}	N(C[5a]N[5a]S[5a])(CC[6]H)(H)	122.1700	0.000	1	122.1700	0.000	1	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6]O)(H)	120.4195	1.029	10	120.4195	1.058	10	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	121.3325	0.066	2	120.7529	0.340	15	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Cl<1>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|Cl<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	121.2700	0.000	1	120.7529	0.340	15	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|N<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	120.2367	0.486	6	120.7529	0.340	15	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(H)	120.9898	0.373	6	120.7529	0.340	15	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNO)(H)	121.0980	0.123	2	120.2963	0.889	4	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|N<3>}	N(C[5a]N[5a]S[5a])(CNO)(H)	119.4945	0.285	2	120.2963	0.889	4	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CNS)(H)	125.1342	0.254	6	123.4553	9.714	8	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CNS)(H)	118.4185	0.145	2	123.4553	9.714	8	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(COO)(H)	120.5705	0.343	2	120.5000	0.034	5	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(COO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(COO)(H)	120.4530	0.035	3	120.5000	0.034	5	121.2800	2.731	91	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])2(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])2(H)	119.8335	0.730	2	119.8335	0.534	2	119.8335	0.534	2	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	N(C[5a]N[5a]S[5a])(C[6]C[6]2)(H)	123.8960	0.000	1	123.8960	0.000	1	123.8960	0.000	1	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	123.2813	2.575	6	122.7843	6.601	8	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	121.2930	2.671	2	122.7843	6.601	8	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	124.0535	1.245	2	124.1225	5.231	4	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|N<3>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	126.8490	0.000	1	124.1225	5.231	4	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	121.5340	0.000	1	124.1225	5.231	4	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	122.8700	1.416	2	122.8700	2.004	2	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]N[6a]2)(H)	119.2670	0.000	1	119.2670	0.000	1	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	124.5505	0.326	2	124.5505	0.106	2	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	125.2815	2.297	6	125.2815	5.275	6	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)	124.7725	1.018	2	124.7725	1.035	2	123.7642	5.772	25	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<3>}	N(C[5a]N[5a]S[5a])(NCH)(H)	124.4690	0.000	1	124.4690	0.000	1	124.4690	0.000	1	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:P-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(PC[6a]2)(H)	123.1980	0.000	1	123.1980	0.000	1	123.1980	0.000	1	121.8252	5.262	211	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CCO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CCO)	121.0280	0.286	2	121.0280	0.082	2	121.0280	0.082	2	122.7097	8.525	3	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]2)	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]2){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]S[5a]N){1|O<2>,2|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2	126.0730	0.000	1	126.0730	0.000	1	126.0730	0.000	1	122.7097	8.525	3	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:4:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a])2(NC[5a]C)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)2(CH3)	C[5a](N[5a]N[5a])2(NC[5a]C){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]C)	N(C[5a]N[5a]2)2(CH3)	126.6050	0.000	1	126.6050	0.000	1	126.6050	0.000	1	122.5353	4.890	6	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	120.5800	0.000	1	120.5800	0.000	1	120.5800	0.000	1	122.5353	4.890	6	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)	122.0067	0.991	4	122.0067	0.983	4	122.0067	0.983	4	122.5353	4.890	6	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHS)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHS){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]N){1|O<2>,2|C<3>}	N(C[5a]N[5a]2)(SC[6a]OO)(H)	117.9460	0.038	2	117.9460	0.001	2	117.9460	0.001	2	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHS)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHS){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|N<2>,1|O<2>}	N(C[5a]N[5a]2)(SC[6a]OO)(H)	123.6575	0.084	2	123.6575	0.007	2	123.6575	0.007	2	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]C[5a])(O[5a]N[5a])(NC[6]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(NC[6]H){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N){2|C<3>}	N(C[5a]N[5a]O[5a])(C[6]C[6]2H)(H)	127.8940	0.000	1	127.8940	0.000	1	127.8940	0.000	1	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CCHH)(H)	123.2105	0.462	2	123.2105	0.213	2	123.9460	0.878	4	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	124.3230	0.000	1	124.3230	0.000	1	123.9460	0.878	4	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	125.0400	0.000	1	125.0400	0.000	1	123.9460	0.878	4	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	124.5720	0.000	1	124.5720	0.000	1	124.0138	0.953	11	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<4>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	123.9930	0.000	1	123.9930	0.000	1	124.0138	0.953	11	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CH3)(H)	125.2830	0.000	1	125.2830	0.000	1	124.0138	0.953	11	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCHN)(H)	124.1220	1.612	3	124.1220	2.597	3	124.0138	0.953	11	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	124.0495	0.496	2	124.0495	0.246	2	124.0138	0.953	11	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CHHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CHHN)(H)	123.3445	0.695	2	123.3445	0.483	2	124.0138	0.953	11	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CHPP)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CHPP)(H)	123.1500	0.000	1	123.1500	0.000	1	124.0138	0.953	11	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	123.6000	0.000	1	123.6000	0.000	1	123.6000	0.000	1	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)(H)	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1	123.4386	4.907	22	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CH3)(COO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|I<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CH3)(COO)	119.8470	0.421	2	119.8470	0.178	2	119.8470	0.178	2	119.5880	0.487	6	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	N[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|B<4>,1|H<1>}	N[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]N){1|H<1>,1|N<4>,2|O<2>}	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	120.1345	0.281	2	120.1345	0.079	2	120.1345	0.079	2	119.5880	0.487	6	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:N-3:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CH3)(NOO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CH3)(NOO)	118.7825	0.385	2	118.7825	0.149	2	118.7825	0.149	2	119.5880	0.487	6	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:O[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(NCC)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(CH3)2	C[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(NCC){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]O[5a]N){1|O<1>,2|C<3>}	N(C[5a]N[5a]O[5a])(CH3)2	128.0900	0.000	1	128.0900	0.000	1	128.0900	0.000	1	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(CC[6a]HH)(CCHH)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]O[5a])(CC[6a]HH)(CCHH)	128.2200	0.000	1	128.2200	0.000	1	128.3314	0.175	5	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(CH3)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N){1|O<2>,2|C<3>}	N(C[5a]N[5a]O[5a])(CH3)2	128.3550	0.747	2	128.3550	0.558	2	128.3314	0.175	5	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:O[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]N)	N(C[5a]N[5a]O[5a])(CH3)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(NCC){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]N){2|C<3>}	N(C[5a]N[5a]O[5a])(CH3)2	128.3635	0.356	2	128.3635	0.127	2	128.3314	0.175	5	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	125.0605	0.438	2	125.0605	0.192	2	124.9335	0.440	4	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	125.5360	0.000	1	125.5360	0.000	1	124.9335	0.440	4	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CH3)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]N){2|C<3>}	N(C[5a]N[5a]S[5a])(CH3)2	124.0770	0.000	1	124.0770	0.000	1	124.9335	0.440	4	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CH3)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<4>,1|P<3>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|P<3>}	N(C[5a]N[5a]S[5a])(CH3)2	124.2952	0.347	4	124.2952	0.121	4	124.3418	0.085	6	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CH3)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){3|C<3>}	N(C[5a]N[5a]S[5a])(CH3)2	124.4350	0.191	2	124.4350	0.036	2	124.3418	0.085	6	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:4:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:S-4:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(SC[6a]OO)2	122.5320	0.021	2	122.5320	0.000	2	122.5320	0.000	2	125.5887	4.473	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	120.7680	0.000	1	120.4945	0.063	4	120.8145	0.568	8	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NOO){3|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	120.4033	0.211	3	120.4945	0.063	4	120.8145	0.568	8	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|C<4>,1|I<1>}	N(C[5a]C[5a]N[5a])(O)2	120.6360	0.313	2	120.6360	0.098	2	120.8145	0.568	8	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,1|N<2>}	N(C[5a]C[5a]N[5a])(O)2	120.6650	0.000	1	121.6330	1.874	2	120.8145	0.568	8	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	122.6010	0.000	1	121.6330	1.874	2	120.8145	0.568	8	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|Br<1>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	122.6880	0.000	1	122.6880	0.000	1	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]Cl)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]O[5a])(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|Cl<1>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	122.4650	0.000	1	122.4650	0.000	1	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|I<1>}	N(C[5a]C[5a]N[5a])(H)2	122.4250	0.000	2	122.4250	0.000	2	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.6293	0.204	3	124.4124	0.251	10	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.2008	0.652	5	124.4124	0.251	10	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.4940	0.000	1	124.4124	0.251	10	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.7380	0.000	1	124.4124	0.251	10	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.5245	0.847	6	124.5245	0.718	6	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.9110	0.000	1	124.1532	0.780	4	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.0040	0.000	1	124.1532	0.780	4	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHH){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.3490	0.607	2	124.1532	0.780	4	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	124.6003	0.587	3	124.6003	0.344	3	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	125.9540	0.000	1	125.9540	0.000	1	124.2015	0.931	28	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NOO){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	118.8530	0.000	1	118.8530	0.000	1	120.2515	1.135	4	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	120.0460	0.000	1	120.6730	0.786	2	120.2515	1.135	4	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	121.3000	0.000	1	120.6730	0.786	2	120.2515	1.135	4	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	120.8070	0.000	1	120.8070	0.000	1	120.2515	1.135	4	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a,6]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])	N(C[5a]N[5a,6]N[5a])(O)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>}	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]){2|N<2>}	N(C[5a]N[5a,6]N[5a])(O)2	123.5740	0.000	1	123.5740	0.000	1	123.5740	0.000	1	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])	N(C[5a]N[5a,6a]N[5a])(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(NHH){1|C<3>,1|N<2>}	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a]){2|N<2>}	N(C[5a]N[5a,6a]N[5a])(H)2	127.2103	0.962	3	127.2103	0.926	3	127.2103	0.926	3	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|H<1>}	N(C[5a]N[5a]2)(H)2	127.1420	0.000	1	127.1420	0.000	1	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|N<2>}	N(C[5a]N[5a]2)(H)2	127.1470	0.000	1	127.4262	0.433	8	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|N<3>}	N(C[5a]N[5a]2)(H)2	127.5138	0.733	5	127.4262	0.433	8	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>,1|N<3>}	N(C[5a]N[5a]2)(H)2	126.7340	0.000	1	127.4262	0.433	8	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<3>}	N(C[5a]N[5a]2)(H)2	127.9600	0.000	1	127.4262	0.433	8	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NHH){2|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]N[5a]2)(H)2	126.1232	0.273	4	126.1232	0.075	4	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(H)2	125.9751	0.347	7	125.9751	0.120	7	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(H)2	125.4810	0.000	1	125.4810	0.000	1	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|N<2>}	N(C[5a]N[5a]2)(H)2	127.1035	0.057	2	127.8073	1.488	3	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|N<3>}	N(C[5a]N[5a]2)(H)2	129.2150	0.000	1	127.8073	1.488	3	126.7406	0.935	24	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a]Li)(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]Li)(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Li<4>}	N(C[5a]N[5a]2)(O)2	122.9200	0.000	1	122.9200	0.000	1	122.9200	0.000	1	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]H)(N[5a]O[5a])(NHH)	N[5a](C[5a]N[5a]N)(O[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]O[5a])(NHH){1|O<1>}	N[5a](C[5a]N[5a]N)(O[5a]C[5a]){1|H<1>,1|O<1>}	N(C[5a]N[5a]2)(H)2	125.1380	0.000	1	125.1380	0.000	1	125.1380	0.000	1	124.5743	5.581	70	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(NC[6])(H)	117.1270	0.000	1	117.1270	0.000	1	117.1270	0.000	1	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NNO){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NC[5a])(O)	118.8480	0.000	1	118.8480	0.000	1	120.7740	6.562	8	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	N(C[5a]C[5a]N[5a])(NC[5a])(O)	121.5910	0.000	1	121.5910	0.000	1	120.7740	6.562	8	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(NC)(O)	120.5473	1.103	3	120.5473	1.216	3	120.7740	6.562	8	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(NC[5a])(O)	122.9450	4.798	2	122.9450	23.025	2	120.7740	6.562	8	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a])(O)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NNO){2|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(NC[5a])(O)	118.2210	0.000	1	118.2210	0.000	1	120.7740	6.562	8	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<3>}	N(C[5a]N[5a]2)(NC)(H)	126.9250	0.000	1	126.9250	0.000	1	124.7665	2.728	4	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(NC)(H)	123.6915	1.101	2	123.6915	1.212	2	124.7665	2.728	4	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:2:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NC[6])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(NC[6])(H)	124.7580	0.000	1	124.7580	0.000	1	124.7665	2.728	4	121.7219	9.958	13	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a,6]-3:N[5a]-2:N-3:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H)	N[5a](C[5a]C[5a,6]N)(S[5a]N[5a,6])	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]S[5a])(NC[5]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6]N)(S[5a]N[5a,6]){2|C<3>}	N(C[5a]C[5a,6]N[5a])(C[5]C[5,6a]N[5])(H)	122.6120	0.000	1	122.6120	0.000	1	122.6120	0.000	1	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<4>}	N(C[5a]C[5a]N[5a])(CCO)(H)	119.2620	0.000	1	119.2620	0.000	1	119.2620	0.000	1	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[5a]H){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])2(H)	119.8510	1.334	2	119.8510	1.778	2	119.8510	1.778	2	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	126.2000	0.000	1	126.4030	0.082	2	126.0214	0.203	5	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]H){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	126.6060	0.000	1	126.4030	0.082	2	126.0214	0.203	5	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	125.4700	0.000	1	125.7670	0.123	3	126.0214	0.203	5	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	125.9155	0.336	2	125.7670	0.123	3	126.0214	0.203	5	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)(H)	125.9940	0.000	1	125.9940	0.000	1	125.9721	1.495	10	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	125.2600	0.000	1	125.2600	0.000	1	125.9721	1.495	10	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NHN){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)(H)	126.2340	0.000	1	126.2340	0.000	1	125.9721	1.495	10	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NHN){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)(H)	126.8110	0.000	1	126.8110	0.000	1	125.9721	1.495	10	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	N(C[5a]C[5a]N[5a])(NOO)(H)	126.2280	0.639	2	126.7710	0.739	4	125.9721	1.495	10	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(NOO)(H)	127.3140	0.793	2	126.7710	0.739	4	125.9721	1.495	10	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	N(C[5a]C[5a]N[5a])(NC[5a]H)(H)	124.1690	0.952	2	124.1690	0.906	2	125.9721	1.495	10	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(CCS)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<2>}	N(C[5a]N[5a]2)(CCS)(H)	124.3080	0.000	1	124.3080	0.000	1	124.2893	14.088	4	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Mn<6>}	N(C[5a]N[5a]2)(CCO)(H)	120.5210	0.000	1	120.5210	0.000	1	124.2893	14.088	4	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|N<2>}	N(C[5a]N[5a]2)(CCC)(H)	122.9210	0.000	1	122.9210	0.000	1	124.2893	14.088	4	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|N<3>}	N(C[5a]N[5a]2)(CCO)(H)	129.4070	0.000	1	129.4070	0.000	1	124.2893	14.088	4	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Fe<6>}	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	122.1210	0.000	1	122.1210	0.000	1	122.4068	0.080	5	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]N[5a]Mg)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mg)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Mg<6>}	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	122.8150	0.000	1	122.8150	0.000	1	122.4068	0.080	5	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Mn<6>}	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	122.2770	0.000	1	122.2770	0.000	1	122.4068	0.080	5	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Zn<6>}	N(C[5a]N[5a]2)(C[5]N[5]2)(H)	122.4105	0.234	2	122.4105	0.055	2	122.4068	0.080	5	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)2(H)	126.5142	2.124	8	126.5142	4.510	8	123.8702	5.928	22	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]N[5a]Ni)(N[5a]N[5a])(NC[5a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Ni)(N[5a]N[5a])(NC[5a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Ni<6>}	N(C[5a]N[5a]2)2(H)	123.2130	0.369	2	123.2130	0.136	2	123.8702	5.928	22	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)2(H)	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(NC[5a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Zn<5>}	N(C[5a]N[5a]2)2(H)	122.2171	0.540	12	122.2171	0.291	12	123.8702	5.928	22	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NC[6a]H){2|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	128.3008	0.917	5	128.3008	0.842	5	127.4579	2.705	7	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	125.3505	0.653	2	125.3505	0.426	2	127.4579	2.705	7	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(NHH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|N<3>}	N(C[5a]N[5a]2)(NHH)(H)	127.5460	0.000	1	127.5460	0.000	1	127.5460	0.000	1	124.5774	7.155	58	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCH){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	123.6400	0.000	1	123.6400	0.000	1	124.2582	0.440	9	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NCH){1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	123.5800	0.000	1	123.5800	0.000	1	124.2582	0.440	9	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	124.0740	0.000	1	124.4434	0.407	7	124.2582	0.440	9	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	124.5050	0.676	6	124.4434	0.407	7	124.2582	0.440	9	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	118.1624	1.374	16	118.1624	1.888	16	118.1624	1.888	16	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:S[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	N[5a](C[5a]C[5a]N)(S[5a]N[5a])	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]N[5a]C)(N[5a]S[5a])(NCH)	N[5a](C[5a]C[5a]N)(S[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(CH3)(H)	122.5980	0.000	1	122.5980	0.000	1	122.5980	0.000	1	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CH3)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(CH3)(H)	126.5660	0.000	1	126.5660	0.000	1	126.5660	0.000	1	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(NC[6]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(NC[6]H){1|H<1>,2|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	125.4020	0.000	1	125.4020	0.000	1	125.4020	0.000	1	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-4:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<3>}	N(C[5a]N[5a]2)(NH3)(H)	127.0590	0.000	1	127.0590	0.000	1	127.0590	0.000	1	121.0534	12.349	29	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:2:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:N-2:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(CH3)(NN)	123.0305	0.221	2	123.0305	0.049	2	123.0305	0.049	2	123.0305	0.049	2	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NCN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	120.1690	0.000	1	120.1690	0.000	1	120.1488	3.791	5	122.9837	10.708	10	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:N-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	119.6765	3.778	2	119.6765	14.274	2	120.1488	3.791	5	122.9837	10.708	10	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	120.6110	0.120	2	120.6110	0.014	2	120.1488	3.791	5	122.9837	10.708	10	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(CCHH)(CCO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<2>}	N(C[5a]N[5a]2)(CCHH)(CCO)	125.5247	0.202	3	125.5247	0.041	3	125.5247	0.041	3	122.9837	10.708	10	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:N-3:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CCCH)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(CCCH)(NOO)	126.4950	0.000	1	126.4950	0.000	1	126.2595	0.111	2	122.9837	10.708	10	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:N-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CH3)(NHH)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(CH3)(NHH)	126.0240	0.000	1	126.0240	0.000	1	126.2595	0.111	2	122.9837	10.708	10	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCC)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(CHHO)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCC){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CHHO)2	120.1500	0.000	1	120.1500	0.000	1	120.1500	0.000	1	120.1500	0.000	1	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5,5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5,5a]N)2	N(C[5a]C[5,5a]N[5a])(O)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5,5a]N)2{2|C<3>}	N(C[5a]C[5,5a]N[5a])(O)2	116.7380	0.000	1	116.7380	0.000	1	116.7380	0.000	1	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C)	N(C[5a]C[5,5a]N[5a])(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NHH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C){2|C<4>}	N(C[5a]C[5,5a]N[5a])(H)2	122.0430	0.078	2	122.0430	0.006	2	122.0430	0.006	2	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|C<4>}	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C){1|C<3>,1|N<3>}	N(C[5a]C[5a,5a]N[5a])(O)2	119.9005	0.537	2	119.8508	0.104	4	120.2557	0.364	10	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C){1|N<2>,1|N<3>}	N(C[5a]C[5a,5a]N[5a])(O)2	119.8010	0.116	2	119.8508	0.104	4	120.2557	0.364	10	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]H)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]H){1|C<3>,1|N<3>}	N(C[5a]C[5a,5a]N[5a])(O)2	120.3806	0.558	5	120.3806	0.311	5	120.2557	0.364	10	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]N)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]N){1|C<3>,1|N<3>}	N(C[5a]C[5a,5a]N[5a])(O)2	121.2510	0.000	1	121.2510	0.000	1	120.2557	0.364	10	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]N)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]N){1|C<3>,1|N<3>,2|N<2>}	N(C[5a]C[5a,5a]N[5a])(O)2	118.5437	0.635	3	118.5437	0.403	3	118.7410	0.424	4	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]N)	N(C[5a]C[5a,5a]N[5a])(O)2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NOO){1|N<2>,3|C<3>}	N[5a](N[5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]N){1|C<3>,1|N<3>,2|N<2>}	N(C[5a]C[5a,5a]N[5a])(O)2	119.3330	0.000	1	119.3330	0.000	1	118.7410	0.424	4	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,6]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a,6]N)(C[5a]N[5a,6]C)	N(C[5a]C[5a,6]N[5a])(O)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a])(NOO){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a,6]N)(C[5a]N[5a,6]C){1|C<3>,1|C<4>}	N(C[5a]C[5a,6]N[5a])(O)2	117.9780	0.000	1	117.9780	0.000	1	117.9780	0.000	1	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)	N(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NOO){1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S){2|C<3>}	N(C[5a]C[5a,6a]N[5a])(O)2	118.2610	0.000	1	118.2610	0.000	1	118.2610	0.000	1	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,6a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>,2|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N){1|N<3>,3|C<3>}	N(C[5a]C[5a,6a]N[5a])(H)2	121.6060	0.000	1	121.6060	0.000	1	121.6060	0.000	1	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	120.0397	0.643	3	120.0397	0.413	3	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NOO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	118.9045	0.578	2	118.9045	0.334	2	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.0450	0.000	1	119.0450	0.000	1	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|Br<1>,1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	119.8371	0.310	7	120.1519	0.349	10	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|Br<1>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	120.6680	0.000	1	120.1519	0.349	10	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|Br<1>,1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	120.9955	0.424	2	120.1519	0.349	10	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<2>,1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	121.0295	0.326	2	120.9265	0.170	6	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	120.8570	0.000	1	120.9265	0.170	6	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<2>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.2050	0.290	2	120.9265	0.170	6	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	120.2330	0.000	1	120.9265	0.170	6	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(NOO){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|Cl<1>,1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	121.9540	0.000	1	121.9540	0.000	1	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.0670	0.543	18	121.3485	0.445	31	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.9687	0.961	3	121.3485	0.445	31	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.3690	0.371	2	121.3485	0.445	31	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.7441	0.599	8	121.3485	0.445	31	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.4563	0.309	6	121.4455	0.093	11	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.5290	0.294	4	121.4455	0.093	11	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|S<4>}	N(C[5a]C[5a]N[5a])(O)2	121.0460	0.000	1	121.4455	0.093	11	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	122.0385	1.231	2	121.2600	0.913	5	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	120.4790	0.000	1	121.2600	0.913	5	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>,1|N<2>}	N(C[5a]C[5a]N[5a])(O)2	120.9520	0.000	1	121.2600	0.913	5	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	120.7920	0.000	1	121.2600	0.913	5	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	120.2330	0.000	1	120.2330	0.000	1	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	121.1650	0.000	1	121.2400	0.011	2	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N){1|N<2>,1|N<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.3150	0.000	1	121.2400	0.011	2	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|C<4>}	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]N){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	121.4740	0.000	1	121.2330	0.116	2	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|H<1>}	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]N){2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	120.9920	0.000	1	121.2330	0.116	2	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.7870	0.000	1	118.7870	0.000	1	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.2370	1.030	2	119.7263	0.703	10	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|N<2>}	N(C[5a]C[5a]N[5a])(O)2	121.1220	0.000	1	119.7263	0.703	10	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	120.0045	0.465	4	119.7263	0.703	10	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.9490	0.000	1	119.7263	0.703	10	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.8500	0.542	2	119.7263	0.703	10	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	121.8390	0.000	1	121.8390	0.000	1	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|C<3>,3|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.6980	0.000	1	119.7910	0.008	5	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){4|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.8143	0.086	4	119.7910	0.008	5	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a])(NOO){1|H<1>,3|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.0088	0.675	5	119.0088	0.455	5	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	120.2150	0.000	1	120.2150	0.000	1	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|H<1>,1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	121.9770	0.000	1	121.9770	0.000	1	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|S<2>}	N(C[5a]C[5a]N[5a])(O)2	119.7820	0.000	1	119.7820	0.000	1	120.6905	1.055	100	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	121.7210	0.000	1	121.7210	0.000	1	121.7846	1.023	13	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	121.7185	0.370	4	121.7185	0.137	4	121.7846	1.023	13	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	120.1350	0.201	2	120.1350	0.040	2	121.7846	1.023	13	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){1|N<2>,3|N<3>}	N(C[5a]C[5a]N[5a])(H)2	121.3680	0.000	1	121.3680	0.000	1	121.7846	1.023	13	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|N<3>}	N(C[5a]C[5a]N[5a])(H)2	122.1710	0.000	1	122.1710	0.000	1	121.7846	1.023	13	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.7880	0.000	1	123.7880	0.000	1	121.7846	1.023	13	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	123.0010	0.000	1	123.0010	0.000	1	121.7846	1.023	13	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]N){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	122.0035	0.670	2	122.0035	0.448	2	121.7846	1.023	13	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.7275	0.565	4	118.2115	0.986	6	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	117.1795	0.882	2	118.2115	0.986	6	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	118.3510	0.000	1	118.3510	0.000	1	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	116.5590	0.000	1	116.5590	0.000	1	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(NOO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	117.6360	0.000	1	117.6360	0.000	1	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|Cl<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	117.5785	0.312	2	117.5785	0.097	2	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	118.2873	0.270	3	118.6811	0.216	18	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	118.7098	0.467	13	118.6811	0.216	18	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.0845	0.337	2	118.6811	0.216	18	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	117.5710	0.000	1	117.5710	0.000	1	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){1|C<3>,1|H<1>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	117.7310	0.000	1	117.3848	0.578	6	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){1|H<1>,1|N<2>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	117.5920	1.202	2	117.3848	0.578	6	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){2|C<3>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	117.9660	0.000	1	117.3848	0.578	6	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]2){2|N<2>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	116.7140	0.000	2	117.3848	0.578	6	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.6298	0.304	4	118.8718	1.226	14	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.9670	0.000	1	118.8718	1.226	14	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	116.8430	0.000	1	118.8718	1.226	14	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.4811	1.068	7	118.8718	1.226	14	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|Cl<1>,1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|Cl<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	117.5080	0.000	1	118.8718	1.226	14	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.5035	1.365	4	118.5696	2.677	8	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.6950	0.000	1	118.5696	2.677	8	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	116.9493	0.508	3	118.5696	2.677	8	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	116.9945	0.544	2	117.9405	1.252	8	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	117.6533	0.582	3	117.9405	1.252	8	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.8583	1.270	3	117.9405	1.252	8	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]O)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|N<3>,1|O<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]O){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.3180	0.000	3	119.3180	0.000	3	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]N){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.7510	0.000	1	118.7510	0.000	1	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	119.9650	0.000	1	119.9650	0.000	1	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(NOO){1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	120.4130	0.000	1	120.4130	0.000	1	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	121.6170	0.000	1	121.6170	0.000	1	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]N){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	120.6150	0.140	2	120.6150	0.020	2	118.5510	1.372	75	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NHH){1|C<3>,1|N<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|N<2>,3|N<3>}	N(C[5a]C[5a]N[5a])(H)2	122.2040	0.000	1	122.2040	0.000	1	122.2040	0.000	1	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(NOO){1|C<3>,1|C<4>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	117.8840	0.846	2	117.8840	0.715	2	117.8840	0.715	2	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NHH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NHH){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|C<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	121.1710	0.158	2	121.1710	0.025	2	121.1710	0.025	2	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<3>,1|N<3>,2|N<2>}	N(C[5a]C[5a]N[5a])(O)2	117.3980	0.000	1	117.3980	0.000	1	117.1997	1.900	3	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO)	N[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(NOO){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N){1|C<3>,1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	117.1005	1.934	2	117.1005	3.740	2	117.1997	1.900	3	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|C<4>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N(C[5a]C[5a]N[5a])(H)2	121.2840	0.000	1	121.3797	0.032	3	121.3797	0.032	3	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	121.4275	0.226	2	121.3797	0.032	3	121.3797	0.032	3	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	118.9487	0.611	6	119.0274	0.290	17	118.7443	0.700	23	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	119.0952	0.542	10	119.0274	0.290	17	118.7443	0.700	23	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N){2|H<1>,2|N<2>}	N(C[5a]C[5a]N[5a])(O)2	118.8210	0.000	1	119.0274	0.290	17	118.7443	0.700	23	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N){2|C<3>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.7957	0.474	3	117.9425	1.108	6	118.7443	0.700	23	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NOO){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N){2|N<2>,2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	117.0893	0.600	3	117.9425	1.108	6	118.7443	0.700	23	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a]H)	N(C[5a]N[5a,5a]N[5a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a]H){2|N<2>}	N(C[5a]N[5a,5a]N[5a])(H)2	127.5490	0.000	1	127.5490	0.000	1	127.5490	0.000	1	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	124.1225	0.230	2	124.1225	0.053	2	124.7495	0.572	6	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,1|P<4>,2|C<3>}	N(C[5a]N[5a]2)(H)2	123.9950	0.000	1	123.9950	0.000	1	124.7495	0.572	6	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,1|S<4>,2|C<3>}	N(C[5a]N[5a]2)(H)2	125.4190	0.230	3	125.4190	0.053	3	124.7495	0.572	6	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(NOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(NOO){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	N(C[5a]N[5a]2)(O)2	121.5740	0.000	1	121.5740	0.000	1	121.5740	0.000	1	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]2)(H)2	125.4650	0.000	1	125.4650	0.000	1	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|H<1>}	N(C[5a]N[5a]2)(H)2	126.8720	0.000	1	126.8720	0.000	1	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|H<1>,3|C<3>}	N(C[5a]N[5a]2)(H)2	125.0895	0.234	2	125.0895	0.055	2	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NHH){1|N<3>,2|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(H)2	125.9360	0.000	1	125.9360	0.000	1	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NHH){1|N<2>,2|C<3>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(H)2	126.0220	0.000	1	125.7670	0.130	2	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NHH){3|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(H)2	125.5120	0.000	1	125.7670	0.130	2	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N){1|C<3>}	N(C[5a]N[5a]2)(H)2	125.9480	0.000	1	125.9480	0.000	1	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(H)2	125.3670	0.000	1	125.6080	0.138	3	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<4>}	N(C[5a]N[5a]2)(H)2	125.7285	0.435	2	125.6080	0.138	3	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH){1|N<3>,2|C<3>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(H)2	126.6130	0.000	1	127.0523	0.168	3	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH){1|N<3>,2|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(H)2	127.2720	0.215	2	127.0523	0.168	3	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]N[5a]2)(H)2	127.1840	0.000	1	126.3315	1.454	2	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	125.4790	0.000	1	126.3315	1.454	2	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(H)2	126.8920	0.000	1	126.0916	0.492	5	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(H)2	125.8915	0.623	4	126.0916	0.492	5	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N){1|H<1>,2|N<3>}	N(C[5a]N[5a]2)(H)2	125.8210	0.000	1	125.8210	0.000	1	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	126.5620	0.000	1	126.5620	0.000	1	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(H)2	127.4540	0.000	1	127.4540	0.000	1	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|S<2>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]S){1|H<1>}	N(C[5a]N[5a]2)(H)2	126.2847	1.046	3	126.2847	1.094	3	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(H)2	125.7805	1.288	2	125.7805	1.658	2	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]S)(N[5a]C[5a])(NHH){1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|S<4>}	N(C[5a]N[5a]2)(H)2	125.8480	0.000	1	125.8480	0.000	1	126.1045	0.601	30	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>}	N(C[5a]N[5a]2)(O)2	122.1870	0.874	7	122.1870	0.763	7	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<4>,1|H<1>}	N(C[5a]N[5a]2)(O)2	122.3770	0.000	1	122.3770	0.000	1	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NOO){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<3>,1|H<1>}	N(C[5a]N[5a]2)(O)2	124.6565	1.026	2	124.6565	1.053	2	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NOO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){2|H<1>}	N(C[5a]N[5a]2)(O)2	123.7620	0.000	1	123.7620	0.000	1	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>,1|N<2>}	N(C[5a]N[5a]2)(O)2	122.4360	0.000	1	123.0483	0.326	3	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>,1|N<3>}	N(C[5a]N[5a]2)(O)2	123.5650	0.000	1	123.0483	0.326	3	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N){2|N<3>}	N(C[5a]N[5a]2)(O)2	123.1440	0.000	1	123.0483	0.326	3	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(NOO){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|B<4>}	N(C[5a]N[5a]2)(O)2	121.6020	0.517	6	121.6020	0.267	6	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NOO){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<4>}	N(C[5a]N[5a]2)(O)2	122.2650	0.932	3	122.2650	0.868	3	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(NOO)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(NOO){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|N<3>}	N(C[5a]N[5a]2)(O)2	123.2990	0.321	8	123.2990	0.103	8	122.6679	1.060	31	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|C<4>,1|O<1>}	N(C[5a]N[5a]2)(O)2	120.1080	0.000	1	120.1080	0.000	1	121.7669	0.846	10	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NOO){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|C<4>,1|O<1>}	N(C[5a]N[5a]2)(O)2	120.1600	0.000	1	120.1600	0.000	1	121.7669	0.846	10	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NOO)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(O)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NOO){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|H<1>,1|O<1>}	N(C[5a]N[5a]2)(O)2	122.1751	0.368	8	122.1751	0.135	8	121.7669	0.846	10	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	N[5,5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH){1|C<3>,1|N<2>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]N){1|N<2>,3|N<3>}	N(C[5a]N[5a]2)(H)2	126.2380	0.000	1	126.4005	0.053	2	126.4005	0.053	2	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	N[5,5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH)	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH){1|C<3>,1|N<2>}	N[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]N){2|N<2>,2|N<3>}	N(C[5a]N[5a]2)(H)2	126.5630	0.000	1	126.4005	0.053	2	126.4005	0.053	2	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	N[5a,5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH)	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH){1|C<3>,1|N<2>}	N[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]N){2|N<2>,2|N<3>}	N(C[5a]N[5a]2)(H)2	126.0830	0.000	1	126.0830	0.000	1	126.0830	0.000	1	120.8857	6.490	324	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	N(C[5a]C[5a,6a]N[5a])(NC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHN){1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]N[5a])(NC)(H)	121.8590	0.000	1	121.8590	0.000	1	121.8590	0.000	1	120.8880	0.716	3	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:2:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]N)(C[5a]S[5a]N)	N(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]S[5a]N){1|C<3>}	N(C[5a]C[5a]N[5a])(NC)(H)	120.4025	0.129	2	120.4025	0.017	2	120.4025	0.017	2	120.8880	0.716	3	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C)	N(C[5a]C[5,5a]N[5a])(CC[6a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NCH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5,5a]N)(N[5a]C[5,5a]C){2|C<4>}	N(C[5a]C[5,5a]N[5a])(CC[6a]O)(H)	118.3770	0.000	1	118.3770	0.000	1	118.3770	0.000	1	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	125.7150	0.000	1	125.7150	0.000	1	125.7150	0.000	1	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	118.2765	0.349	2	118.2765	0.122	2	116.0820	6.545	4	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]N)(C[5a]S[5a]S)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(NCH){1|S<2>}	N[5a](C[5a]C[5a]N)(C[5a]S[5a]S){1|C<3>}	N(C[5a]C[5a]N[5a])(CCO)(H)	113.8875	0.501	2	113.8875	0.251	2	116.0820	6.545	4	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CHN)(H)	123.6740	0.000	1	123.6740	0.000	1	117.8725	11.598	11	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CNO)(H)	122.0260	0.000	1	122.0260	0.000	1	117.8725	11.598	11	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	116.0210	2.448	2	116.9016	2.197	5	117.8725	11.598	11	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	117.4887	0.324	3	116.9016	2.197	5	117.8725	11.598	11	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	113.9000	0.000	1	114.9705	2.292	2	117.8725	11.598	11	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[5]C)(H)	116.0410	0.000	1	114.9705	2.292	2	117.8725	11.598	11	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CNO)(H)	122.2360	0.000	1	122.2360	0.000	1	117.8725	11.598	11	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CNS)(H)	114.2130	0.000	1	114.2130	0.000	1	117.8725	11.598	11	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	116.8695	0.860	4	116.8695	0.740	4	116.8695	0.740	4	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	123.5210	0.000	1	123.5210	0.000	1	123.0288	7.900	10	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	124.0620	0.000	1	124.0620	0.000	1	123.0288	7.900	10	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]S)	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]S){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)(H)	125.1040	0.000	1	125.1040	0.000	1	123.0288	7.900	10	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	120.6612	3.185	4	121.9592	10.137	6	123.0288	7.900	10	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	124.5550	0.187	2	121.9592	10.137	6	123.0288	7.900	10	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	125.8460	0.000	1	125.8460	0.000	1	123.0288	7.900	10	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H)	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H){2|C<3>}	N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|H<1>,1|S<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	123.2190	0.808	2	123.2190	0.652	2	123.2190	0.652	2	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NC[6a]H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(NC[6a]H){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|C<3>,1|C<4>,1|N<2>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	122.9490	0.124	2	122.9490	0.015	2	122.9490	0.015	2	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|Cu<4>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	118.5805	0.346	2	118.5805	0.120	2	122.8009	8.116	15	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CCO)(H)	121.6420	0.000	1	121.6420	0.000	1	122.8009	8.116	15	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[5]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[5]O)(H)	122.0420	0.126	2	122.0420	0.016	2	122.8009	8.116	15	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[5a]O)(H)	128.0590	0.383	2	128.0590	0.147	2	122.8009	8.116	15	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	121.9620	0.606	4	121.9620	0.367	4	122.8009	8.116	15	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CNN)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CNN)(H)	125.3900	0.086	2	125.3900	0.007	2	122.8009	8.116	15	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(COO)(H)	121.2280	0.000	1	121.2280	0.000	1	122.8009	8.116	15	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,1|N<2>,2|C<3>}	N(C[5a]N[5a]2)(CCO)(H)	123.1520	0.000	1	123.1520	0.000	1	122.8009	8.116	15	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	125.1630	0.000	1	125.1630	0.000	1	123.5803	1.950	3	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	122.7890	0.379	2	122.7890	0.144	2	123.5803	1.950	3	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){2|H<1>}	N(C[5a]N[5a]2)(CNO)(H)	126.4315	0.217	2	126.4315	0.047	2	123.2137	3.084	12	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CNO)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){2|H<1>}	N(C[5a]N[5a]2)(CNO)(H)	122.6455	0.058	4	122.6455	0.003	4	123.2137	3.084	12	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CNS)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CNS)(H)	120.8885	0.340	2	120.8885	0.116	2	123.2137	3.084	12	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	123.8590	0.000	1	123.8590	0.000	1	123.2137	3.084	12	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]2)(CC[6a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|S<2>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]S){1|H<1>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	123.7320	0.000	1	123.7320	0.000	1	123.2137	3.084	12	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(CCO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(CCO)(H)	122.8755	0.145	2	122.8755	0.021	2	123.2137	3.084	12	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6a]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6a]H){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){3|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	126.6960	0.000	2	126.6960	0.000	2	124.9677	8.961	3	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H){1|N<2>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	121.5110	0.000	1	121.5110	0.000	1	124.9677	8.961	3	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHN)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHN){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|C<4>}	N(C[5a]N[5a]2)(NOO)(H)	136.2610	0.000	1	136.2610	0.000	1	127.5063	22.740	6	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHN)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(NC[5a]H)(H)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHN){1|N<3>,2|N<2>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(NC[5a]H)(H)	126.7715	0.600	4	126.7715	0.359	4	127.5063	22.740	6	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHN)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NOO)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHN){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(NOO)(H)	121.6910	0.000	1	121.6910	0.000	1	127.5063	22.740	6	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NC[6a]H)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NC[6a]H){1|N<2>,3|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|N<2>,1|O<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	126.8960	0.000	1	126.8960	0.000	1	126.8960	0.000	1	122.0437	16.685	75	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NC[6a]S)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NC[6a]S){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	121.8070	0.000	1	121.8070	0.000	1	121.8070	0.000	1	123.5440	6.034	2	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:4:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:C-4:	C[5a](N[5a]C[5a,6a]Fe)(N[5a]C[5a,6a])(NCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(NFeC)(CH3)	C[5a](N[5a]C[5a,6a]Fe)(N[5a]C[5a,6a])(NCN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|Fe<6>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(NFeC)(CH3)	125.2810	0.000	1	125.2810	0.000	1	125.2810	0.000	1	123.5440	6.034	2	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHS){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C){2|C<3>}	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)(H)	122.3920	0.000	1	122.3920	0.000	1	122.3920	0.000	1	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH){1|N<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]N){3|C<3>}	N(C[5a]C[5a]N[5a])(CC3)(H)	122.7700	0.000	1	122.7700	0.000	1	122.7700	0.000	1	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	120.9080	0.000	1	120.9080	0.000	1	120.9080	0.000	1	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH)	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCH){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<2>,1|S<4>}	N(C[5a]C[5a]N[5a])(CH3)(H)	119.3720	0.000	1	119.3720	0.000	1	119.3720	0.000	1	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NHS){4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	119.7480	0.000	1	119.7480	0.000	1	119.7480	0.000	1	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH)	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NCH){1|N<3>,1|P<4>}	N[5a](N[5a]C[5a]P[6])(C[5a]C[5a]N){1|C<3>,1|N<3>,1|O<1>,2|O<2>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	120.7995	0.230	2	120.7995	0.053	2	120.7995	0.053	2	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]N)	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]N){1|C<3>,1|N<2>}	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	127.7930	0.000	1	127.7930	0.000	1	127.5040	0.167	2	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a,6a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]N)	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH){3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]N){1|N<2>,3|C<3>}	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	127.2150	0.000	1	127.2150	0.000	1	127.5040	0.167	2	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CCCH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CCCH)(H)	125.5560	0.000	1	125.5560	0.000	1	124.6468	0.762	5	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[5a]HH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>,2|C<4>}	N(C[5a]N[5a]2)(CC[5a]HH)(H)	123.6140	0.000	1	123.6140	0.000	1	124.6468	0.762	5	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>,2|C<4>}	N(C[5a]N[5a]2)(CC[6a]HH)(H)	123.8690	0.000	1	123.8690	0.000	1	124.6468	0.762	5	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CCHH)(H)	124.8300	0.000	1	124.8300	0.000	1	124.6468	0.762	5	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[6a]HH)(H)	125.3650	0.000	1	125.3650	0.000	1	124.6468	0.762	5	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-4:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NC[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NC[5]H){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,3|C<3>}	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	126.4005	0.186	2	126.4005	0.035	2	126.4005	0.035	2	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6]H){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){3|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	125.7490	0.000	1	125.7490	0.000	1	125.4805	0.144	2	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6]H){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	125.2120	0.000	1	125.2120	0.000	1	125.4805	0.144	2	123.8218	7.004	18	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:2:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:N-2:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CH3)(NC)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CH3)(NC)	124.3677	0.455	7	124.3677	0.207	7	124.3677	0.207	7	124.3677	0.207	7	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:Si-4:N-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN)	N[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(SiC3)(NSi2)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN){2|Si<4>}	N[5a](N[5a]C[5a]Si)(C[5a]C[5a]N){1|Si<4>,1|N<2>}	N(C[5a]C[5a]N[5a])(SiC3)(NSi2)	121.2935	0.353	2	121.2935	0.125	2	121.2935	0.125	2	122.0818	0.596	5	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CCHH)(COO)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CCHH)(COO)	122.3960	0.000	1	122.3960	0.000	1	122.6073	0.094	3	122.0818	0.596	5	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(CC[5]HH)(COO)	122.7130	0.346	2	122.7130	0.120	2	122.6073	0.094	3	122.0818	0.596	5	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS){1|H<1>,3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	120.8030	0.000	1	120.8030	0.000	1	120.8030	0.000	1	124.8955	6.538	8	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS)	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(NCS){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]C){1|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	120.8390	0.000	1	120.8390	0.000	1	120.8390	0.000	1	124.8955	6.538	8	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CH3)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CH3)2	126.4357	0.407	4	126.4357	0.166	4	126.2537	0.299	6	124.8955	6.538	8	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CH3)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(CH3)2	125.8895	0.773	2	125.8895	0.597	2	126.2537	0.299	6	124.8955	6.538	8	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:	4:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[5]H){2|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<2>,1|H<1>}	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	119.8820	0.000	1	119.8820	0.000	1	119.8820	0.000	1	119.8820	0.000	1	122.2591	7.449	1441	122.2591	7.449	1441
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:S[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]S[5a])(NHH)	N[5a](C[5a]N[5a]N)(S[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]S[5a])(NHH){1|N<3>}	N[5a](C[5a]N[5a]N)(S[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]2)(H)2	121.0410	0.000	1	121.0410	0.000	1	121.0410	0.000	1	126.4153	15.954	6	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH)	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]O[5a])(H)2	129.9250	0.427	2	129.9377	0.092	3	129.9377	0.092	3	126.4153	15.954	6	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH)	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH){1|C<4>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<4>}	N(C[5a]N[5a]O[5a])(H)2	129.9630	0.000	1	129.9377	0.092	3	129.9377	0.092	3	126.4153	15.954	6	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:2:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]S[5a])(H)2	123.8190	0.013	2	123.8190	0.000	2	123.8190	0.000	2	126.4153	15.954	6	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-4:H-1:	C[5a](N[5a]N[5a])2(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a])2(NHN){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(NH3)(H)	121.7890	0.000	1	121.7890	0.000	1	121.7890	0.000	1	125.4315	15.656	4	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(N[5a]O[5a])(NCH)	N[5a](C[5a]N[5a]N)(O[5a]C[5a])	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a])(N[5a]O[5a])(NCH){1|N<3>}	N[5a](C[5a]N[5a]N)(O[5a]C[5a]){1|N<3>}	N(C[5a]N[5a]2)(CCHH)(H)	122.2400	0.000	1	122.2400	0.000	1	122.2400	0.000	1	125.4315	15.656	4	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:2:	3:4:1:	N[5a]-2:O[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH)	N[5a](C[5a]O[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH){1|C<3>}	N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<3>}	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	128.8485	0.405	2	128.8485	0.164	2	128.8485	0.164	2	125.4315	15.656	4	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	122.3510	0.000	1	122.3510	0.000	1	122.3510	0.000	1	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	122.3880	0.000	1	122.3880	0.000	1	121.5144	2.761	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>}	N(C[5a]N[5a]2)(H)2	122.0610	0.000	1	122.2190	0.050	2	121.5144	2.761	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){2|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N){1|H<1>}	N(C[5a]N[5a]2)(H)2	122.3770	0.000	1	122.2190	0.050	2	121.5144	2.761	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(H)2	122.1940	0.000	1	122.1940	0.000	1	121.5144	2.761	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]S[5a])(NHH)	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]S[5a])(NHH){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]S[5a]N)	N(C[5a]N[5a]2)(H)2	118.5520	0.000	1	118.5520	0.000	1	121.5144	2.761	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|H<1>}	N(C[5a]N[5a]2)(H)2	123.5810	0.000	1	123.5810	0.000	1	123.9430	1.733	4	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|C<3>}	N(C[5a]N[5a]2)(H)2	122.8970	0.000	1	124.0637	2.512	3	123.9430	1.733	4	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|N<3>}	N(C[5a]N[5a]2)(H)2	125.8680	0.000	1	124.0637	2.512	3	123.9430	1.733	4	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(NHH){2|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]H){1|H<1>}	N(C[5a]N[5a]2)(H)2	123.4260	0.000	1	124.0637	2.512	3	123.9430	1.733	4	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(NHH){1|C<3>,1|N<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|N<3>,1|O<1>}	N(C[5a]N[5a]2)(H)2	122.1230	0.000	1	122.1230	0.000	1	122.1230	0.000	1	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.4527	0.656	3	124.4527	0.430	3	124.4527	0.430	3	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(H)2	125.0240	0.000	1	124.5545	0.441	2	124.5020	0.235	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<4>}	N(C[5a]N[5a]S[5a])(H)2	124.0850	0.000	1	124.5545	0.441	2	124.5020	0.235	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N){2|C<4>,2|H<1>}	N(C[5a]N[5a]S[5a])(H)2	124.3300	0.000	1	124.3300	0.000	1	124.5020	0.235	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]S[5a]N){1|Fe<10>,1|N<3>,2|C<4>}	N(C[5a]N[5a]S[5a])(H)2	125.0170	0.000	1	125.0170	0.000	1	124.5020	0.235	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(H)2	124.0540	0.000	1	124.0540	0.000	1	124.5020	0.235	5	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:1:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H)	N(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>,1|O<1>}	N[5a](C[5a]S[5a]N)(N[5a]C[5a]H){1|O<1>}	N(C[5a]N[5a]S[5a])(H)2	122.9860	0.000	1	122.9860	0.000	1	122.9860	0.000	1	123.3336	2.590	20	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC)(H)	123.6987	0.585	3	123.6987	0.342	3	123.6987	0.342	3	123.6600	1.248	5	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[4])(C[5a]S[5a]N){2|C<4>,2|H<1>}	N(C[5a]N[5a]S[5a])(NC)(H)	125.0680	0.000	1	125.0680	0.000	1	123.6020	4.298	2	123.6600	1.248	5	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:2:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NC)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NC)(H)	122.1360	0.000	1	122.1360	0.000	1	123.6020	4.298	2	123.6600	1.248	5	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(NHH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]S[5a])(NHH)(H)	123.2440	0.000	1	123.2440	0.000	1	123.2440	0.000	1	123.2440	0.000	1	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(N[5a]O[5a])(NCH)	N[5a](C[5a]N[5a]N)(C[5a]O[5a]N)	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a])(N[5a]O[5a])(NCH){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]O[5a]N)	N(C[5a]N[5a]2)(CCHH)(H)	120.7530	0.000	1	120.7530	0.000	1	120.7530	0.000	1	123.7383	7.043	3	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:N-4:H-1:	C[5a](N[5a]N[5a])2(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]H)	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a])2(NHN){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]H)	N(C[5a]N[5a]2)(NH3)(H)	124.6320	0.000	1	124.6320	0.000	1	124.6320	0.000	1	123.7383	7.043	3	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	3:4:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5a]N[5a]S[5a])(CCHN)(H)	125.8300	0.000	1	125.8300	0.000	1	125.8300	0.000	1	123.7383	7.043	3	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	2:2:3:	3:3:	4:3:1:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:H-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N)	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>}	N(C[5]C[5,6a]O[5]H)(C[5a]N[5a]S[5a])(H)	124.3950	0.000	1	124.3950	0.000	1	124.3950	0.000	1	124.3950	0.000	1	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a]){2|N<3>}	N(C[5a]C[5a]N[5a])(H)2	122.3750	0.000	1	122.3750	0.000	1	122.3750	0.000	1	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.7440	0.000	1	124.7440	0.000	1	124.2466	1.087	9	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.6395	0.827	4	123.6395	0.684	4	124.2466	1.087	9	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	124.4897	1.285	3	124.4897	1.651	3	124.2466	1.087	9	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|O<2>}	N(C[5a]C[5a]N[5a])(H)2	125.4480	0.000	1	125.4480	0.000	1	124.2466	1.087	9	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a,5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])	N(C[5a]N[5a,5a]N[5a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a]){1|N<2>,1|N<3>}	N(C[5a]N[5a,5a]N[5a])(H)2	127.1120	0.000	1	127.1120	0.000	1	127.1120	0.000	1	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|N<3>}	N(C[5a]N[5a]2)(H)2	126.8595	0.523	2	126.6990	0.214	4	126.1777	1.951	10	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<4>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>,1|N<3>}	N(C[5a]N[5a]2)(H)2	126.9030	0.000	1	126.6990	0.214	4	126.1777	1.951	10	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|H<1>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<3>}	N(C[5a]N[5a]2)(H)2	126.1740	0.000	1	126.6990	0.214	4	126.1777	1.951	10	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NHH){2|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]N[5a]2)(H)2	125.7040	0.000	1	125.7040	0.000	1	126.1777	1.951	10	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(H)2	126.2010	0.618	2	126.2010	0.382	2	126.1777	1.951	10	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]Fe)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|Fe<6>}	N(C[5a]N[5a]2)(H)2	122.8410	0.000	1	122.8410	0.000	1	126.1777	1.951	10	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(H)2	125.8600	0.000	1	125.8600	0.000	1	126.1777	1.951	10	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|N<3>}	N(C[5a]N[5a]2)(H)2	128.1740	0.000	1	128.1740	0.000	1	126.1777	1.951	10	125.2135	2.781	21	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHN){2|N<2>}	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>}	N(C[5a]C[5a]N[5a])(NOO)(H)	120.7110	0.000	1	120.7110	0.000	1	120.7110	0.000	1	121.8465	2.579	2	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5]H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	122.9820	0.000	1	122.9820	0.000	1	122.9820	0.000	1	121.8465	2.579	2	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<3>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	124.5400	0.000	1	124.5400	0.000	1	124.5400	0.000	1	121.7395	21.923	12	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	117.3663	0.517	6	117.3663	0.267	6	117.3663	0.267	6	121.7395	21.923	12	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])	N(C[5a]N[5a]2)(CCHH)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NCH){1|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<3>,1|C<4>}	N(C[5a]N[5a]2)(CCHH)(H)	124.6190	0.000	1	124.6190	0.000	1	126.4125	6.433	2	121.7395	21.923	12	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NCH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CC3)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(NCH){2|C<3>}	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<3>}	N(C[5a]N[5a]2)(CC3)(H)	128.2060	0.000	1	128.2060	0.000	1	126.4125	6.433	2	121.7395	21.923	12	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:N-4:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(NH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>}	N(C[5a]N[5a]2)(NH3)(H)	126.4370	0.677	3	126.4370	0.459	3	126.4370	0.459	3	121.7395	21.923	12	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:2:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:N-2:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(CH3)(NN)	124.9830	0.000	1	124.9830	0.000	1	124.9830	0.000	1	124.9830	0.000	1	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a])	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|N<2>}	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	120.2890	0.000	1	120.2890	0.000	1	120.2890	0.000	1	123.0735	15.507	2	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:N-3:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])	N(C[5a]N[5a]2)(CH3)(NOO)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(NCN)	N[5a](C[5a]N[5a]N)(N[5a]N[5a]){1|C<4>}	N(C[5a]N[5a]2)(CH3)(NOO)	125.8580	0.000	1	125.8580	0.000	1	125.8580	0.000	1	123.0735	15.507	2	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O[5a]-2:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS)	N[5a](C[5a]C[5a]N)(O[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS){1|C<4>}	N[5a](C[5a]C[5a]N)(O[5a]C[5a]){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	118.5900	0.000	1	118.5900	0.000	1	118.5900	0.000	1	118.5900	0.000	1	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a,6a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|H<1>,3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N){4|C<3>}	N(C[5a]C[5a,6a]N[5a])(H)2	120.9480	0.000	1	120.9480	0.000	1	120.9480	0.000	1	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	121.1210	0.000	1	121.1210	0.000	1	121.8613	0.423	3	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){2|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.1240	0.000	1	122.1240	0.000	1	121.8613	0.423	3	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|H<1>,1|I<1>}	N(C[5a]C[5a]N[5a])(H)2	122.3390	0.000	1	122.3390	0.000	1	121.8613	0.423	3	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>,1|C<4>}	N(C[5a]N[5a]2)(H)2	124.7533	0.211	3	124.7533	0.044	3	125.7347	0.658	11	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(NHH){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){2|C<3>}	N(C[5a]N[5a]2)(H)2	125.3570	0.000	1	125.3570	0.000	1	125.7347	0.658	11	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|H<1>}	N(C[5a]N[5a]2)(H)2	126.7430	0.199	2	126.7430	0.040	2	125.7347	0.658	11	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|S<2>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]S){1|C<3>}	N(C[5a]N[5a]2)(H)2	126.2090	0.000	1	126.2090	0.000	1	125.7347	0.658	11	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH){1|N<3>,2|C<3>}	N[5a](C[5a]N[5a]N)2{1|C<3>}	N(C[5a]N[5a]2)(H)2	126.3680	0.000	1	126.3680	0.000	1	125.7347	0.658	11	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N){1|H<1>,2|N<3>}	N(C[5a]N[5a]2)(H)2	126.2450	0.000	1	126.2450	0.000	1	125.7347	0.658	11	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)2	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|N<3>}	N[5a](C[5a]N[5a]N)2{1|H<1>}	N(C[5a]N[5a]2)(H)2	125.5785	0.671	2	125.5785	0.450	2	125.7347	0.658	11	124.6409	4.100	15	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){2|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){1|C<2>,1|C<4>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	123.4270	0.000	1	123.4270	0.000	1	122.0545	3.768	2	122.8533	3.798	3	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	120.6820	0.000	1	120.6820	0.000	1	122.0545	3.768	2	122.8533	3.798	3	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	N(C[5a]N[5a]2)(COO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(NCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|C<4>}	N(C[5a]N[5a]2)(COO)(H)	124.4510	0.000	1	124.4510	0.000	1	124.4510	0.000	1	122.8533	3.798	3	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CH3)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,3|C<3>}	N(C[5a]N[5a]2)(CH3)(H)	124.9460	0.000	1	124.9460	0.000	1	124.9460	0.000	1	125.2665	0.509	4	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6]H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	125.7730	0.656	2	125.7730	0.431	2	125.7730	0.431	2	125.2665	0.509	4	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(NC[6]H){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){3|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	124.5740	0.000	1	124.5740	0.000	1	124.5740	0.000	1	125.2665	0.509	4	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NCC)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)2	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NCC){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<4>,1|S<4>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)2	121.1810	0.000	1	121.1810	0.000	1	121.1810	0.000	1	122.0593	5.272	7	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NCS)	N[5a](C[5a]C[5a]N)(C[5a]O[5a]C)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(NCS){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]O[5a]C){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	120.2680	0.000	1	120.2680	0.000	1	120.2680	0.000	1	122.0593	5.272	7	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(NCS){4|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	121.7080	0.000	1	121.7080	0.000	1	121.7080	0.000	1	122.0593	5.272	7	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCC)	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(CH3)2	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(NCC){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<2>,1|S<4>}	N(C[5a]C[5a]N[5a])(CH3)2	119.7870	0.000	1	119.7870	0.000	1	119.7870	0.000	1	122.0593	5.272	7	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	C[5a]-3:N[5a]-2:N-3:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NCS)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(NCS){4|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	120.8770	0.000	1	120.8770	0.000	1	120.8770	0.000	1	122.0593	5.272	7	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	125.2540	0.000	1	125.2540	0.000	1	125.2540	0.000	1	122.0593	5.272	7	123.9025	7.822	108	123.9025	7.822	108
727	519	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:	3:4:4:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	N(C[5a]N[5a]2)(CH3)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CH3)2	125.3400	0.000	1	125.3400	0.000	1	125.3400	0.000	1	122.0593	5.272	7	123.9025	7.822	108	123.9025	7.822	108
727	519	976	0:SP2_SP2_SP2	C[5,5a]	N[5a]	O[5]	3:2:2:	3:2:	3:3:	N[5,5a]-3:O[5]-2:N[5a]-2:	C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,6a]-3:	C[5,5a](N[5,5a]C[5,6a]C[5a])(O[5]C[5,6a])(N[5a]S[5a])	N[5a](C[5,5a]N[5,5a]O[5])(S[5a]C[5a])	O[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])	C[5,5a](N[5,5a]C[5,6a]C[5a])(O[5]C[5,6a])(N[5a]S[5a]){1|N<2>,2|C<3>}	N[5a](C[5,5a]N[5,5a]O[5])(S[5a]C[5a]){1|N<2>,2|C<3>}	O[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|S<2>,3|C<3>}	127.7230	0.000	1	127.7230	0.000	1	127.7230	0.000	1	127.7230	0.000	1	128.9975	3.249	2	128.9975	3.249	2
727	519	976	0:SP2_SP2_SP2	C[5,5a]	N[5a]	O[5]	3:2:2:	3:3:	3:4:	N[5,5a]-3:N[5a]-2:O[5]-2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(O[5]C[5])	N[5a](C[5,5a]N[5,5a]O[5])(C[5a]C[5a]Br)	O[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(O[5]C[5]){1|Br<1>,1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5,5a]N[5,5a]O[5])(C[5a]C[5a]Br){1|C<3>,2|C<4>}	O[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH){2|C<3>,2|H<1>}	130.2720	0.000	1	130.2720	0.000	1	130.2720	0.000	1	130.2720	0.000	1	128.9975	3.249	2	128.9975	3.249	2
727	519	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	2:2:1:	3:2:	3:	N[5a]-2:O[5a]-2:S-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(O[5a]C[5a])(S)	N[5a](C[5a]O[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]O[5a])	C[5a](N[5a]N[5a])(O[5a]C[5a])(S){1|C<4>}	N[5a](C[5a]O[5a]S)(N[5a]C[5a]){1|C<4>}	S(C[5a]N[5a]O[5a])	132.1960	0.000	1	132.1960	0.000	1	132.1960	0.000	1	127.3522	8.884	5	127.5239	4.341	10	127.5239	4.341	10
727	519	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	2:2:1:	3:2:	3:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|N<3>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|N<3>}	S(C[5a]N[5a]S[5a])	126.0690	0.000	1	126.1412	2.070	4	126.1412	2.070	4	127.3522	8.884	5	127.5239	4.341	10	127.5239	4.341	10
727	519	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	2:2:1:	3:2:	3:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|O<2>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|O<2>}	S(C[5a]N[5a]S[5a])	127.9040	0.000	1	126.1412	2.070	4	126.1412	2.070	4	127.3522	8.884	5	127.5239	4.341	10	127.5239	4.341	10
727	519	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	2:2:1:	3:2:	3:	N[5a]-2:S[5a]-2:S-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	N[5a](C[5a]S[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|S<2>}	N[5a](C[5a]S[5a]S)(N[5a]C[5a]){1|S<2>}	S(C[5a]N[5a]S[5a])	125.2960	1.291	2	126.1412	2.070	4	126.1412	2.070	4	127.3522	8.884	5	127.5239	4.341	10	127.5239	4.341	10
727	519	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	2:2:1:	3:3:	3:	N[5a]-2:S[5a]-2:S-1:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(S){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S){1|H<1>,2|C<3>}	S(C[5a]N[5a]S[5a])	126.8495	0.496	2	126.8495	0.246	2	126.8495	0.246	2	126.8495	0.246	2	127.5239	4.341	10	127.5239	4.341	10
727	519	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:S-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(S)	N[5a](C[5a]N[5a]S)(N[5a]C[5a])	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(S){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]S)(N[5a]C[5a]){1|C<3>,1|C<4>}	S(C[5a]N[5a]2)	128.8500	0.000	1	128.8500	0.000	1	128.5085	0.233	2	128.5085	0.233	2	127.5239	4.341	10	127.5239	4.341	10
727	519	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:2:	3:	N[5a]-3:N[5a]-2:S-1:	C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(S)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])	S(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(S)	N[5a](C[5a]N[5a]S)(N[5a]N[5a]){1|C<4>}	S(C[5a]N[5a]2)	128.1670	0.000	1	128.1670	0.000	1	128.5085	0.233	2	128.5085	0.233	2	127.5239	4.341	10	127.5239	4.341	10
727	519	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:	3:	N[5a]-3:N[5a]-2:S-1:	C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(S){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>,1|H<1>}	S(C[5a]N[5a]2)	127.7620	0.000	1	127.7620	0.000	1	127.7620	0.000	1	127.7620	0.000	1	127.5239	4.341	10	127.5239	4.341	10
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	2:2:2:	3:2:	3:1:	N[5a]-2:N[5a]-2:C-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-1:	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN)	N[5a](C[5a]N[5a]C)(O[5a]C[5a])	C(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN){1|C<3>}	N[5a](C[5a]N[5a]C)(O[5a]C[5a]){1|C<3>}	C(C[5a]N[5a]2)(N)	121.9900	0.000	1	121.9900	0.000	1	121.9900	0.000	1	121.4255	0.637	2	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	2:2:2:	3:2:	3:1:	N[5a]-2:S[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C(C[5a]N[5a]S[5a])(N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN){1|N<2>}	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|N<2>}	C(C[5a]N[5a]S[5a])(N)	120.8610	0.000	1	120.8610	0.000	1	120.8610	0.000	1	121.4255	0.637	2	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	2:2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC)	N[5a](C[5a]S[5a]C)(N[5a]C[5a])	C(C[5a]N[5a]S[5a])(CC[6a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC){1|C<2>}	N[5a](C[5a]S[5a]C)(N[5a]C[5a]){1|C<2>}	C(C[5a]N[5a]S[5a])(CC[6a])	123.2530	1.271	2	123.2530	1.616	2	123.2530	1.616	2	123.2530	1.616	2	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	2:2:2:	3:3:	3:1:	N[5a]-2:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN)	N[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C)	C(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN){1|C<3>}	N[5a](C[5a]O[5a]C[5])(C[5a]N[5a]C){1|C<3>,1|N<2>}	C(C[5a]N[5a]2)(N)	122.0880	0.000	1	122.0880	0.000	1	122.0880	0.000	1	122.0880	0.000	1	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC)	N[5a](C[5a]N[5a]C)2	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC){1|C<3>,1|C<4>}	N[5a](C[5a]N[5a]C)2{1|C<4>}	C(C[5a]N[5a]2)(CC[6a])	123.2585	0.903	2	123.2585	0.815	2	123.2585	0.815	2	123.9065	4.745	6	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	2:2:2:	3:3:	3:2:	N[5a]-2:N[5a]-2:C-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC)	N[5a](C[5a]N[5a]C)(N[5a]C[5a]C)	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC){1|C<3>,1|C<4>}	N[5a](C[5a]N[5a]C)(N[5a]C[5a]C){1|C<3>}	C(C[5a]N[5a]2)(CC[6a])	122.0105	0.940	2	122.0105	0.883	2	122.0105	0.883	2	123.9065	4.745	6	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	2:2:2:	3:3:	3:2:	N[5a]-2:O[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)	C(C[5a]N[5a]O[5a])(CSi)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C){1|H<1>,2|C<3>}	C(C[5a]N[5a]O[5a])(CSi)	127.1760	0.000	1	127.1760	0.000	1	127.1760	0.000	1	123.9065	4.745	6	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	2:2:2:	3:3:	3:2:	N[5a]-2:S[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)	C(C[5a]N[5a]S[5a])(CC)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>}	C(C[5a]N[5a]S[5a])(CC)	125.7250	0.000	1	125.7250	0.000	1	125.7250	0.000	1	123.9065	4.745	6	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CN){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(N)	123.0580	0.000	1	123.0580	0.000	1	122.4493	0.396	3	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]N[5a])(CN){2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]N[5a])(N)	122.1450	0.485	2	122.1450	0.235	2	122.4493	0.396	3	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CN){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(N)	121.9230	0.000	1	121.9230	0.000	1	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(N)	121.8540	0.777	4	121.8540	0.701	7	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(N)	120.6140	0.000	1	121.8540	0.701	7	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){2|C<3>}	C(C[5a]C[5a]N[5a])(N)	122.4740	0.294	2	121.8540	0.701	7	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<2>,1|C<4>}	C(C[5a]C[5a]N[5a])(N)	122.9770	0.000	1	122.9770	0.000	1	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CN){1|C<2>,1|H<1>,1|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(N)	121.5140	0.000	1	121.5140	0.000	1	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|N<3>}	C(C[5a]C[5a]N[5a])(N)	122.4257	1.486	3	121.9832	2.255	4	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|N<2>}	C(C[5a]C[5a]N[5a])(N)	120.6560	0.000	1	121.9832	2.255	4	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]S[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]S[5a]N[6])(N[5a]N[5a])(CN){2|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]S[5a]){1|N<3>}	C(C[5a]C[5a]N[5a])(N)	116.6060	0.000	1	116.6060	0.000	1	121.5954	2.783	15	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CN)	N[5a](C[5a]C[5a]C)(O[5a]C[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CN){3|C<3>}	N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<3>}	C(C[5a]C[5a]N[5a])(N)	117.7980	0.000	1	117.7980	0.000	1	122.2941	4.157	7	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:O[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	N[5a](C[5a]C[5a]C)(O[5a]N[5a]){1|O<2>}	C(C[5a]C[5a]N[5a])(N)	123.0435	0.521	6	123.0435	0.272	6	122.2941	4.157	7	121.8935	2.836	25	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:2:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-2:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(CC){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a]){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[6a])	123.1850	0.000	1	123.1850	0.000	1	123.1850	0.000	1	122.1708	0.924	14	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[6a])	122.8695	1.433	2	122.8695	2.054	2	122.0928	0.909	13	122.1708	0.924	14	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<2>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[6a])	122.7020	0.034	2	122.7020	0.001	2	122.0928	0.909	13	122.1708	0.924	14	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-2:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC)	121.6935	0.585	4	121.6935	0.342	4	122.0928	0.909	13	122.1708	0.924	14	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-2:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a])	121.4385	0.694	4	121.4385	0.482	4	122.0928	0.909	13	122.1708	0.924	14	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:2:	3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C-2:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CC){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|I<1>}	C(C[5a]C[5a]N[5a])(CC)	123.5350	0.000	1	123.5350	0.000	1	122.0928	0.909	13	122.1708	0.924	14	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a,6]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)	C(C[5a]C[5a,6]N[5a])(N)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CN){2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<4>,1|N<3>}	C(C[5a]C[5a,6]N[5a])(N)	122.4638	0.423	6	122.4638	0.179	6	122.4638	0.179	6	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CN){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H){1|C<3>,1|N<2>}	C(C[5a]C[5a,6a]N[5a])(N)	122.7380	0.000	1	122.7380	0.000	1	122.7380	0.000	1	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a,6a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CN){3|C<3>}	N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(N)	121.3825	1.201	2	121.3825	1.443	2	121.3825	1.443	2	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(CN){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C(C[5a]C[5a]N[5a])(N)	124.2250	1.230	2	124.2250	1.514	2	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<2>,1|H<1>}	C(C[5a]C[5a]N[5a])(N)	123.1420	0.000	1	123.1537	0.534	6	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|Li<4>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|Li<4>,1|C<2>}	C(C[5a]C[5a]N[5a])(N)	123.9920	0.359	2	123.1537	0.534	6	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|Li<5>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|Li<5>,1|C<2>}	C(C[5a]C[5a]N[5a])(N)	122.5987	0.323	3	123.1537	0.534	6	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<2>,1|C<4>}	C(C[5a]C[5a]N[5a])(N)	122.9640	0.000	1	122.9640	0.000	1	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<2>,1|H<1>}	C(C[5a]C[5a]N[5a])(N)	121.7440	0.000	1	121.7440	0.000	1	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CN){1|C<3>,1|H<1>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	122.6305	0.957	4	122.6305	0.915	4	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){1|Ni<6>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|Ni<6>,1|H<1>}	C(C[5a]C[5a]N[5a])(N)	122.2797	0.457	3	122.2287	0.150	4	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>}	C(C[5a]C[5a]N[5a])(N)	122.0760	0.000	1	122.2287	0.150	4	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CN){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|N<3>}	C(C[5a]C[5a]N[5a])(N)	122.4370	0.000	1	122.4370	0.000	1	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(CN){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	121.6840	0.000	1	121.6840	0.000	1	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	122.2375	0.459	2	122.2375	0.211	2	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN)	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<4>}	N[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<4>}	C(C[5a]C[5a]N[5a])(N)	123.0030	0.000	1	123.0030	0.000	1	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CN)	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CN){1|C<3>}	N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	120.6940	0.000	1	120.6940	0.000	1	122.6587	0.912	24	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]C){1|C<3>}	C(C[5a]C[5a]N[5a])(N)	120.1290	0.000	1	120.1290	0.000	1	120.7800	0.148	6	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<2>}	C(C[5a]C[5a]N[5a])(N)	120.8102	0.104	4	120.9102	0.058	5	120.7800	0.148	6	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:N[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CN){1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a]H){1|C<3>}	C(C[5a]C[5a]N[5a])(N)	121.3100	0.000	1	120.9102	0.058	5	120.7800	0.148	6	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CN)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CN){1|C<3>,1|N<2>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<2>}	C(C[5a]C[5a]N[5a])(N)	119.2010	0.000	1	119.2010	0.000	1	119.2010	0.000	1	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Br<1>,1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	119.9873	0.603	4	119.9873	0.364	4	119.6676	1.010	39	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	120.3000	0.819	2	120.3000	0.670	2	119.6676	1.010	39	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	120.1599	1.056	11	119.6098	1.065	29	119.6676	1.010	39	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	119.2737	0.884	18	119.6098	1.065	29	119.6676	1.010	39	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|I<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	117.4960	0.000	1	117.4960	0.000	1	119.6676	1.010	39	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|I<1>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|I<1>,1|S<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	120.1390	0.000	1	120.2810	0.040	2	119.6676	1.010	39	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,1|S<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	120.4230	0.000	1	120.2810	0.040	2	119.6676	1.010	39	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	C[5a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN)	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CN){3|C<3>}	N[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C(C[5a]C[5a]N[5a])(N)	119.7450	0.000	1	119.7450	0.000	1	119.6676	1.010	39	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:1:	N[5a]-3:N[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C(C[5a]N[5a]2)(N)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>}	C(C[5a]N[5a]2)(N)	123.1010	0.000	1	123.1010	0.000	1	123.1010	0.000	1	120.9764	2.807	80	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC)	N[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C){1|S<2>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[6a])	124.3840	0.000	1	124.3840	0.000	1	123.9845	0.319	2	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	C[5a,6a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC)	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC){1|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[6a])	123.5850	0.000	1	123.5850	0.000	1	123.9845	0.319	2	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	C[5a,6a]-3:N[5a]-2:C-2:	N[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC)	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]N[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>}	N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(C[5a]C[5a,6a]N[5a])(CC)	121.5180	0.000	1	121.5180	0.000	1	121.5180	0.000	1	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CC)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CC){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a])	122.6700	0.000	1	122.6700	0.000	1	122.6700	0.000	1	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC)	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC){3|C<3>}	N[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C){3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a])	120.0070	0.000	1	120.0070	0.000	1	123.0021	3.339	7	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<2>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[6a])	123.5013	1.383	6	123.5013	1.913	6	123.0021	3.339	7	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C(C[5a]N[5a]2)(CSi)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C(C[5a]N[5a]2)(CSi)	122.7480	0.000	1	122.7480	0.000	1	122.7480	0.000	1	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]2)(CC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C(C[5a]N[5a]2)(CC)	124.6935	0.792	4	124.6935	0.627	4	125.6373	1.509	14	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<2>,1|H<1>}	C(C[5a]N[5a]2)(CC[6a])	128.2360	0.000	1	126.9837	1.311	3	125.6373	1.509	14	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]2)(CC[6a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C(C[5a]N[5a]2)(CC[6a])	126.3575	0.518	2	126.9837	1.311	3	125.6373	1.509	14	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C(C[5a]N[5a]2)(CI)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>}	C(C[5a]N[5a]2)(CI)	125.5996	1.008	7	125.5996	1.017	7	125.6373	1.509	14	124.4170	3.578	26	121.9588	4.381	156	121.9588	4.381	156
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	2:2:4:	3:2:	3:3:3:2:	N[5a]-2:S[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:N-2:	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2N)	N[5a](C[5a]S[5a]P)(N[5a]C[5a])	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2(NP)	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2N){1|N<3>}	N[5a](C[5a]S[5a]P)(N[5a]C[5a]){1|N<3>}	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2(NP)	125.3140	0.000	1	125.3140	0.000	1	125.3140	0.000	1	125.3140	0.000	1	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	2:2:4:	3:3:	3:3:3:1:	N[5a]-2:S[5a]-2:P-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P){1|H<1>,2|C<3>}	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2(O)	126.6480	0.000	1	126.6480	0.000	1	126.6480	0.000	1	126.8650	0.094	2	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	2:2:4:	3:3:	3:3:3:1:	N[5a]-2:S[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[6a]2O)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]P)	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[6a]2O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]P){1|H<1>}	P(C[5a]N[5a]S[5a])(C[6a]C[6a]2)2(O)	127.0820	0.000	1	127.0820	0.000	1	127.0820	0.000	1	126.8650	0.094	2	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:2:	3:3:2:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]CO)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]CO){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)(O)	120.3160	0.000	1	120.3160	0.000	1	120.3160	0.000	1	120.3160	0.000	1	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:2:	3:3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(PC[6a]2O)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(PC[6a]2O){1|C<3>,1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|C<4>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	124.9565	1.112	2	124.9565	1.237	2	124.8167	0.677	3	123.2065	10.822	4	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:2:	3:3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2O)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2O){1|C<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<4>,1|H<1>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	124.5370	0.000	1	124.5370	0.000	1	124.8167	0.677	3	123.2065	10.822	4	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:2:	3:3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:S-1:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PC[6a]2S)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(S)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PC[6a]2S){1|Ir<6>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|Ir<6>,1|P<4>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(S)	118.3760	0.000	1	118.3760	0.000	1	118.3760	0.000	1	123.2065	10.822	4	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:2:	3:3:3:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:B-4:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2B)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(BH3)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2B){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(BH3)	122.6160	0.000	1	122.6160	0.000	1	122.6160	0.000	1	122.6160	0.000	1	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:2:	3:4:4:4:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:B-4:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PBCC)	N[5a](C[5a]C[5a]P)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(CCHH)2(BH3)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PBCC){1|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]){1|C<3>,1|H<1>}	P(C[5a]C[5a]N[5a])(CCHH)2(BH3)	122.1753	0.930	3	122.1753	0.865	3	122.1753	0.865	3	122.1753	0.865	3	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:2:2:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(PO3)	N[5a](C[5a]C[5a]P)(N[5a]C[5a]H)	P(C[5a]C[5a]N[5a])(OC)2(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(PO3){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]C[5a]H){2|C<3>}	P(C[5a]C[5a]N[5a])(OC)2(O)	119.9190	0.000	1	119.9190	0.000	1	119.9190	0.000	1	120.5685	0.844	2	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:2:2:1:	C[5a]-3:N[5a]-2:P-4:	N[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(PO3)	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	P(C[5a]C[5a]N[5a])(OC)2(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(PO3){2|C<3>}	N[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){1|N<3>,1|O<1>,2|C<3>}	P(C[5a]C[5a]N[5a])(OC)2(O)	121.2180	0.000	1	121.2180	0.000	1	121.2180	0.000	1	120.5685	0.844	2	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:2:2:2:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-2:O-2:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PO3)	N[5a](C[5a]C[5a]P)(N[5a]N[5a]B)	P(C[5a]C[5a]N[5a])(OB)(OC)2	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PO3){1|B<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]B){1|P<4>}	P(C[5a]C[5a]N[5a])(OB)(OC)2	123.1070	1.438	2	123.1070	2.069	2	123.2353	1.304	4	123.2353	1.304	4	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:2:2:2:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:N[5a]-3:	C[5a]-3:O-2:O-2:O-2:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PO3)	N[5a](C[5a]C[5a]P)(N[5a]N[5a]B)	P(C[5a]C[5a]N[5a])(OB)2(OC)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(PO3){1|B<4>}	N[5a](C[5a]C[5a]P)(N[5a]N[5a]B){1|P<4>}	P(C[5a]C[5a]N[5a])(OB)2(OC)	123.3635	1.333	2	123.3635	1.777	2	123.2353	1.304	4	123.2353	1.304	4	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:3:3:1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(PC[6a]2O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(PC[6a]2O){1|C<3>,1|C<4>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P){2|C<3>,2|C<4>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	120.1820	0.000	1	120.1820	0.000	1	120.1820	0.000	1	120.7877	17.933	7	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(PC[6a]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(PC[6a]2H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|C<4>,1|H<1>,2|C<3>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(H)	125.2340	0.000	1	125.2340	0.000	1	125.2340	0.000	1	120.7877	17.933	7	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<4>,1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(O)	117.1420	0.000	1	117.1420	0.000	1	117.1420	0.000	1	120.7877	17.933	7	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:S-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(S)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2S){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<4>,1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(S)	116.4590	0.000	1	116.4590	0.000	1	116.4590	0.000	1	120.7877	17.933	7	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:Se-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Se)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(Se)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[6a]2Se){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<4>,1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(Se)	122.1657	4.987	3	122.1657	24.869	3	122.1657	24.869	3	120.7877	17.933	7	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:3:3:4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2C)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(CH3)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PC[6a]2C){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(CH3)	121.0630	0.000	1	121.0630	0.000	1	121.0630	0.000	1	121.0630	0.000	1	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:4:1:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:O-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCHO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(CC3)(H)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCHO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	P(C[5a]N[5a]2)(CC3)(H)(O)	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1	121.0120	0.000	1	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:4:4:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:O-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(CC3)2(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(PCCO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|C<3>,1|H<1>}	P(C[5a]N[5a]2)(CC3)2(O)	121.5280	0.000	1	121.5280	0.000	1	121.5280	0.000	1	121.5280	0.000	1	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:4:4:4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(CC3)2(CH3)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<3>}	P(C[5a]N[5a]2)(CC3)2(CH3)	115.2910	0.000	1	115.2910	0.000	1	116.7913	1.790	3	116.7913	1.790	3	121.7709	10.667	31	121.7709	10.667	31
727	519	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:	3:4:4:4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	P(C[5a]N[5a]2)(CPdHH)(CC3)2	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>,1|P<4>}	P(C[5a]N[5a]2)(CPdHH)(CC3)2	117.5415	0.450	2	117.5415	0.203	2	116.7913	1.790	3	116.7913	1.790	3	121.7709	10.667	31	121.7709	10.667	31
727	537	537	0:SP2_SP2_SP2	C[5a,5a]	O[5a]	O[5a]	3:2:2:	3:3:	3:3:	C[5a,5a]-3:O[5a]-2:O[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a](C[5a,5a]C[5a,6a]2)(O[5a]C[5a,6a])2	O[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6a]C[5a,6a]C[6a])	O[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]2)(O[5a]C[5a,6a])2{4|C<3>}	O[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	O[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	125.1850	0.000	1	125.1850	0.000	1	125.1850	0.000	1	125.1850	0.000	1	125.1850	0.000	1	125.1850	0.000	1
727	537	537	5:SP2_SP2_SP2	C[5a]	O[5a]	O[5a]	2:2:1:	3:3:	3:3:	O[5a]-2:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a](O[5a]C[5a,6a])2(O)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	C[5a](O[5a]C[5a,6a])2(O){2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){1|H<1>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){1|H<1>,2|C<3>}	110.0430	0.000	1	110.0430	0.000	1	110.0430	0.000	1	110.0430	0.000	1	110.0430	0.000	1	110.0430	0.000	1
727	537	542	0:SP2_SP2_SP2	C[5a]	O[5a]	N[5]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:N[5]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(N[5]C[5]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	N[5](C[5a]N[5a]O[5a])(C[5]N[5]Pd)(C[5]C[5]H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(N[5]C[5]2){1|Pd<4>,1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|H<1>,4|C<3>}	N[5](C[5a]N[5a]O[5a])(C[5]N[5]Pd)(C[5]C[5]H){1|H<1>,3|C<3>}	116.6810	0.000	1	116.6810	0.000	1	116.6810	0.000	1	116.6810	0.000	1	115.8507	1.443	3	115.8507	1.443	3
727	537	542	0:SP2_SP2_SP2	C[5a]	O[5a]	N[5]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(N[5]C[5]2)	O[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H)	N[5](C[5a]C[5a]O[5a])(C[5]C[5]H)(C[5]N[5]H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(N[5]C[5]2){1|C<3>,1|N<3>,4|H<1>}	O[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	N[5](C[5a]C[5a]O[5a])(C[5]C[5]H)(C[5]N[5]H){1|C<4>,2|C<3>,2|H<1>}	114.4730	0.000	1	114.4730	0.000	1	114.4730	0.000	1	114.4730	0.000	1	115.8507	1.443	3	115.8507	1.443	3
727	537	542	0:SP2_SP2_SP2	C[5a]	O[5a]	N[5]	3:2:3:	3:3:	3:4:3:	C[5a]-3:O[5a]-2:N[5]-3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(N[5]C[5]2)	O[5a](C[5a]C[5a]N[5])(C[5a]C[5a]C)	N[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(N[5]C[5]2){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	O[5a](C[5a]C[5a]N[5])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O){2|H<1>,5|C<3>}	116.3980	0.000	1	116.3980	0.000	1	116.3980	0.000	1	116.3980	0.000	1	115.8507	1.443	3	115.8507	1.443	3
727	537	542	0:SP2_SP2_SP3	C[5a]	O[5a]	N[5]	3:3:2:	3:3:	3:3:4:	C[5a]-3:N[5]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:C[5]-4:	C[5a](C[5a]C[6a]N[5a])(N[5]C[5,6a]C[5])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5])(C[5a]N[5a]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]O[5a])(C[5]C[5]HH)	C[5a](C[5a]C[6a]N[5a])(N[5]C[5,6a]C[5])(O[5a]C[5a]){2|C<4>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]N[5])(C[5a]N[5a]C){1|C<4>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]O[5a])(C[5]C[5]HH){1|N<2>,3|H<1>,4|C<3>}	116.6610	0.000	1	116.6610	0.000	1	116.6610	0.000	1	116.6610	0.000	1	116.6610	0.000	1	116.6610	0.000	1
727	537	622	0:SP2_SP2_SP2	C[5a,6]	O[5a]	O[6]	3:2:2:	3:2:	3:4:	C[5a,6]-3:O[5a]-2:O[6]-2:	C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:	C[5a,6](C[5a,6]C[6,6]C[5a])(O[5a]N[5a])(O[6]C[6])	O[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a])	O[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6,6]CC)	C[5a,6](C[5a,6]C[6,6]C[5a])(O[5a]N[5a])(O[6]C[6]){2|C<3>,4|C<4>}	O[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]){1|C<3>,2|C<4>}	O[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6,6]CC){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6,6]-3:C[6,6a]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]C[5a,6]C[6a])	C[6,6a](C[5a,6]C[5a,6,6]O[5a])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(O[5a]C[5a]){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]C[5a,6]C[6a]){2|C<4>,4|C<3>}	C[6,6a](C[5a,6]C[5a,6,6]O[5a])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	127.4330	0.000	1	127.4330	0.000	1	127.4330	0.000	1	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6,6a]-3:O[5a]-2:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[6,6a]C[6,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[6,6a]C[6,6a]C[6a])(O[5a]C[5a,6a]){1|Cd<4>,1|H<1>,5|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<1>,1|N<3>,2|H<1>,3|C<3>}	124.2730	0.000	1	124.2730	0.000	1	124.2730	0.000	1	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a])	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	121.2820	0.000	1	120.8525	0.107	4	121.6309	3.314	12	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a])	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a]){1|H<1>,1|O<1>,5|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	120.7093	0.195	3	120.8525	0.107	4	121.6309	3.314	12	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	121.3137	0.098	4	121.3320	0.009	5	121.6309	3.314	12	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H){1|C<4>,1|H<1>,2|F<1>,4|C<3>}	121.4050	0.000	1	121.3320	0.009	5	121.6309	3.314	12	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a,6a]C[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a,6a]C[6])(C[6a]C[6a]H){1|H<1>,1|O<1>,5|C<3>}	120.8060	0.000	1	120.8060	0.000	1	121.6309	3.314	12	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){4|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]C){1|O<1>,2|H<1>,4|C<3>}	121.3650	0.000	1	121.3650	0.000	1	121.6309	3.314	12	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(O[5a]C[5a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]N[6a]O[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(O[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>,4|H<1>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]N[6a]O[6])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>}	127.3300	0.000	1	127.3300	0.000	1	121.6309	3.314	12	122.2341	5.539	14	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6]	O[5a]	C[6,6a]	3:3:2:	3:4:	3:3:3:	C[6,6a]-3:C[5a,6]-3:O[5a]-2:	C[5a,6]-3:B[5a]-4:	C[5a,6]-3:C[6,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]O[5a]C[6])(O[5a]B[5a])	O[5a](C[5a,6]C[5a,6]C[6,6a])(B[5a]O[5a]FF)	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]O[5a]C[6])(O[5a]B[5a]){1|H<1>,1|O<2>,2|F<1>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(B[5a]O[5a]FF){3|C<3>}	C[6,6a](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|B<4>,1|O<2>,2|C<3>,2|H<1>}	126.5640	0.000	1	126.5640	0.000	1	126.5640	0.000	1	126.5640	0.000	1	122.5227	6.393	15	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6,6,6a]	3:3:2:	3:3:	3:3:4:	C[6,6,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6,6a]-3:C[3x6]-4:	C[5a,6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[5a]C[5a]2)	C[6,6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6,6a]C[3x6]C[6a])(C[3x6]C[6,6,6a]2H)	C[5a,6a](C[6,6,6a]C[6,6,6a]C[3x6])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	O[5a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[6,6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6,6a]C[3x6]C[6a])(C[3x6]C[6,6,6a]2H){2|H<1>,7|C<3>}	125.7278	0.340	4	125.7278	0.116	4	125.7278	0.116	4	125.7278	0.116	4	125.7278	0.116	4	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:N[6]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6,6a]N[6])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6a]C[6])(N[6]C[6]Zn)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6,6a]N[6])(O[5a]C[5a]){1|Zn<5>,2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6a]C[6])(N[6]C[6]Zn){1|C<4>,2|H<1>,4|C<3>}	124.9115	0.279	2	124.9115	0.078	2	124.9115	0.078	2	124.2260	0.653	4	124.3645	0.327	8	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:3:	C[6,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6]-3:N[6,6a]-3:	C[5a,6a](C[6,6a]C[5a,6]N[6,6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]O)	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[5a,6]C[5a,6]N[5a])(N[6,6a]C[6a]C[6])	C[5a,6a](C[6,6a]C[5a,6]N[6,6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]O){1|N<3>,3|C<3>}	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[5a,6]C[5a,6]N[5a])(N[6,6a]C[6a]C[6]){1|C<4>,4|H<1>,5|C<3>}	123.5405	0.050	2	123.5405	0.003	2	123.5405	0.003	2	124.2260	0.653	4	124.3645	0.327	8	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:C[6]-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6,6a]C[6])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C)	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6a]C[6])(C[6]C[6,6a]CO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6,6a]C[6])(O[5a]C[5a]){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6a]C[6])(C[6]C[6,6a]CO){1|O<1>,1|O<2>,5|C<3>}	124.7900	0.000	1	124.7900	0.000	1	124.5030	0.059	4	124.5030	0.059	4	124.3645	0.327	8	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:C[6]-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6,6a]C[6])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[4x6]C[6a])(C[6]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6,6a]C[6])(O[5a]C[5a]){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[4x6]C[6a])(C[6]C[5,6]HH){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	124.4285	0.255	2	124.4285	0.065	2	124.5030	0.059	4	124.5030	0.059	4	124.3645	0.327	8	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6,6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:C[6]-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6,6a]C[6])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H)	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[5,6,6]C[6a])(C[6]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6,6a]C[6,6a]C[6])(O[5a]C[5a]){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6,6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[5,6,6]C[6a])(C[6]C[5,6]HH){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	124.3650	0.000	1	124.3650	0.000	1	124.5030	0.059	4	124.5030	0.059	4	124.3645	0.327	8	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[6a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a]){1|N<2>,1|N<3>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	127.3050	0.000	1	127.3050	0.000	1	127.2635	0.003	2	127.2635	0.003	2	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:2:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:N[6a]-2:	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	127.2220	0.000	1	127.2220	0.000	1	127.2635	0.003	2	127.2635	0.003	2	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C[6a])	C[6a,6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C[6a]){1|C<4>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	127.4160	0.413	2	127.4160	0.171	2	127.4160	0.171	2	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]N[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]N[5a]){6|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|B<3>,1|N<3>,2|H<1>,3|C<3>}	123.3500	0.000	1	123.3500	0.000	1	125.6623	4.056	3	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]O[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]O[5a]){5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|B<3>,1|O<2>,2|H<1>,3|C<3>}	126.8185	0.303	2	126.8185	0.092	2	125.6623	4.056	3	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6]){1|H<1>,2|C<4>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6]){2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	122.9640	0.000	1	122.9640	0.000	1	122.9640	0.000	1	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(O[5a]C[5a,6a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H){1|H<1>,6|C<3>}	121.6260	0.000	1	121.5930	0.144	5	121.5930	0.144	5	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(O[5a]C[5a,6a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H){1|C<4>,6|C<3>}	121.5847	0.438	4	121.5930	0.144	5	121.5930	0.144	5	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O[5a]C[5a,6a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2){3|H<1>,6|C<3>}	124.4363	0.212	3	124.4363	0.045	3	124.4363	0.045	3	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	124.9810	0.000	1	124.9810	0.000	1	123.6827	0.589	12	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a]){1|H<1>,1|O<2>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	122.9010	0.000	1	122.9010	0.000	1	123.6827	0.589	12	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	122.6510	0.000	1	123.8910	0.660	5	123.6827	0.589	12	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a]){1|N<2>,2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){1|H<1>,5|C<3>}	123.8060	0.143	2	123.8910	0.660	5	123.6827	0.589	12	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a]){1|N<2>,2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	124.5960	0.269	2	123.8910	0.660	5	123.6827	0.589	12	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a]){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	123.6320	0.000	1	123.1300	0.193	3	123.6827	0.589	12	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a]){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|O<2>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	122.8790	0.088	2	123.1300	0.193	3	123.6827	0.589	12	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])2	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a,6a]){2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])2{6|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	123.7330	0.130	2	123.7330	0.017	2	123.6827	0.589	12	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	122.6900	0.000	1	122.6900	0.000	1	122.6900	0.000	1	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[6a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	123.2430	0.000	1	122.9365	0.188	2	122.9365	0.188	2	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[6a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]C[5a]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	122.6300	0.000	1	122.9365	0.188	2	122.9365	0.188	2	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5,5a]C[5,6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a]){1|C<4>,1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,5a]C[5,5a]C[5,6a]){1|C<4>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	123.0820	0.024	2	123.0820	0.001	2	123.0820	0.001	2	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6]){1|O<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	122.6810	0.211	2	123.5352	0.992	4	123.5352	0.992	4	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6]){2|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6]){2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,2|O<2>,4|C<3>}	124.3100	0.000	1	123.5352	0.992	4	123.5352	0.992	4	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6]){2|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6]){2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	124.4690	0.000	1	123.5352	0.992	4	123.5352	0.992	4	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])2	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])2{6|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	124.4887	0.339	4	124.4887	0.115	4	124.4887	0.115	4	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|S<2>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	124.2410	0.000	1	124.2800	0.062	7	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|S<3>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|S<3>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	124.1700	0.000	1	124.2800	0.062	7	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|S<4>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	124.5187	0.085	3	124.2800	0.062	7	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	124.0710	0.000	1	124.2800	0.062	7	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|O<2>,4|C<3>}	123.9220	0.000	1	124.2800	0.062	7	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	125.0750	0.000	1	125.0750	0.000	1	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	123.4380	0.823	3	123.6768	0.463	5	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	123.8520	0.000	1	123.6768	0.463	5	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	124.2180	0.000	1	123.6768	0.463	5	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|S<3>,2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|S<3>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	124.2070	0.000	1	123.7855	0.355	2	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	123.3640	0.000	1	123.7855	0.355	2	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	124.3440	0.000	1	124.3440	0.000	1	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	124.7950	0.000	1	124.7950	0.000	1	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	123.8075	0.272	2	123.8075	0.074	2	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N){1|C<4>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,2|H<1>,4|C<3>}	125.4590	0.000	1	125.4590	0.000	1	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(O[5a]C[5a]){1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N){4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	124.7640	0.000	1	124.7640	0.000	1	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	127.5980	0.000	1	127.5980	0.000	1	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C){3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	128.6810	0.000	1	127.9875	0.962	2	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C){3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	127.2940	0.000	1	127.9875	0.962	2	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]N[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C){3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]N[6a]2)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|N<2>,3|C<3>}	127.0440	0.000	1	127.0440	0.000	1	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]O)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]O){1|C<4>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>}	124.3900	0.000	1	125.1970	1.302	2	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:3:	3:3:3:	C[6a,6a]-3:C[5a,6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]O)	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(O[5a]C[5a]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]O){1|C<4>,3|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	126.0040	0.000	1	125.1970	1.302	2	124.7770	1.975	27	124.1826	2.389	66	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:4:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[3x6a]C[6a])(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a])	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[3x6a]C[6a])(O[5a]B[5a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a]){7|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H){1|B<4>,1|H<1>,1|O<2>,4|C<3>}	125.3097	0.405	4	125.3097	0.164	4	125.2448	0.241	6	124.9827	1.324	16	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:4:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[3x6a]C[6a])(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a])	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]P)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[3x6a]C[6a])(O[5a]B[5a]){1|P<4>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a]){7|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]P){1|B<4>,1|H<1>,1|O<2>,4|C<3>}	125.1150	0.815	2	125.1150	0.664	2	125.2448	0.241	6	124.9827	1.324	16	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:4:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2N[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a]){1|H<1>,7|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2N[5a]){8|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<3>,2|H<1>,3|C<3>}	123.1660	0.000	1	122.4175	1.121	2	124.8254	2.000	10	124.9827	1.324	16	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:4:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2N[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a]){2|H<1>,7|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2N[5a]){1|H<1>,8|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<4>,2|H<1>,3|C<3>}	121.6690	0.000	1	122.4175	1.121	2	124.8254	2.000	10	124.9827	1.324	16	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:4:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a]){7|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|B<4>,1|O<2>,2|H<1>,3|C<3>}	125.3377	0.567	7	125.3377	0.322	7	124.8254	2.000	10	124.9827	1.324	16	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a,6a]	3:3:2:	3:4:	3:3:3:	C[5a,6a]-3:C[6a,6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a])	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]P)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O[5a]B[5a]){1|P<4>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a]C[6a]2O[5a]){7|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]P){1|B<4>,1|O<2>,2|H<1>,3|C<3>}	126.0550	0.000	1	126.0550	0.000	1	124.8254	2.000	10	124.9827	1.324	16	124.4083	2.411	84	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:2:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-2:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]C){3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,2|C<3>,2|N<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a])(CH3){1|N<2>,3|C<3>}	129.8120	0.000	1	129.8120	0.000	1	129.8120	0.000	1	129.8120	0.000	1	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H)	O[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H){1|Ge<4>,1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a,6a]C[5a,6a]C[6a]){1|Ge<4>,1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2270	0.000	1	125.3330	0.022	2	124.9797	0.386	3	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H)	O[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a,6a]C[5a,6a]C[6a]){1|Si<4>,1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4390	0.000	1	125.3330	0.022	2	124.9797	0.386	3	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H)	O[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H){1|B<3>,2|C<3>,2|H<1>}	O[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.2730	0.000	1	124.2730	0.000	1	124.9797	0.386	3	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(H){1|H<1>,5|C<3>}	124.3140	0.000	1	124.3140	0.000	1	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|N<3>,2|C<3>}	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Br)(H){1|H<1>,3|C<3>}	123.9460	0.000	1	123.9460	0.000	1	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	124.0870	0.000	1	124.0870	0.000	1	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.6230	0.000	1	124.5590	0.008	3	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,3|C<3>}	124.4540	0.000	1	124.5590	0.008	3	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	O[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.6000	0.000	1	124.5590	0.008	3	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.5370	0.547	2	123.5370	0.300	2	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	124.3700	0.250	2	124.3700	0.063	2	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]N[5a,5a]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,5a]N[5a,5a]C[5,5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	125.6605	0.081	2	125.6605	0.007	2	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(O[5a]C[5a,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	O[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.0450	0.000	1	127.0450	0.000	1	124.6311	0.979	13	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(O[5a]C[5a,6])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(H){1|O<2>,3|C<3>}	122.6830	0.000	1	122.6830	0.000	1	122.6830	0.000	1	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H){1|Ge<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|Ge<4>,1|H<1>,1|O<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.8530	0.000	1	124.9176	0.072	7	124.8019	0.169	8	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|H<1>,1|O<2>,1|P<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.9283	0.292	6	124.9176	0.072	7	124.8019	0.169	8	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(O[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.9920	0.000	1	123.9920	0.000	1	124.8019	0.169	8	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6]){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.5695	0.667	6	124.5695	0.444	6	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	124.4230	0.000	1	124.4230	0.000	1	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.7060	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2160	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2335	0.272	4	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|H<1>,3|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	124.7110	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.8837	0.139	4	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,3|C<3>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	126.0170	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,3|C<3>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.3110	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.6420	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.3620	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.1390	0.062	2	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.3630	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.1060	0.000	1	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.0990	0.421	2	124.6847	0.653	21	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	121.7720	0.000	1	122.5055	1.076	2	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(O[5a]C[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(O[5a]C[5a,6])(C[6a]C[6a]H){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.2390	0.000	1	122.5055	1.076	2	124.5077	0.864	30	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:Br-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]Br)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]Br){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|Br<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(Br){1|H<1>,3|C<3>}	125.1820	0.000	1	125.1820	0.000	1	125.1820	0.000	1	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]C)(H){1|O<2>,3|C<3>}	125.1120	0.443	2	125.1120	0.196	2	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	123.3904	1.534	5	123.3904	2.352	5	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]N[5a,6a]C[6a])(H){6|C<3>}	123.9260	0.000	1	123.9260	0.000	1	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H){4|C<3>}	122.8900	1.766	2	123.8327	1.453	6	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H){1|C<4>,3|C<3>}	123.7670	0.375	2	123.8327	1.453	6	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H){4|C<3>}	124.8410	0.430	2	123.8327	1.453	6	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	122.1986	0.764	22	122.1986	0.583	22	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.4475	0.377	2	123.4475	0.142	2	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.3180	0.000	1	124.4815	0.218	13	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.4117	0.411	12	124.4815	0.218	13	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>}	124.8070	0.000	1	123.5985	2.921	2	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	122.3900	0.000	1	123.5985	2.921	2	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.7470	0.000	1	124.7470	0.000	1	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.6360	0.051	2	124.4058	1.367	5	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.6540	0.626	2	124.4058	1.367	5	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	123.4490	0.000	1	124.4058	1.367	5	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	124.4553	0.177	4	124.4553	0.031	4	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]F)(H){1|H<1>,3|C<3>}	124.2940	0.000	1	124.2940	0.000	1	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4120	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	124.4300	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,2|C<3>,2|N<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7790	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.9169	0.332	12	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.1370	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.0320	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>}	125.1100	0.267	2	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.0630	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.6653	0.312	6	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.2240	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.4168	0.521	13	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	123.7390	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	124.3320	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2546	0.995	7	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	124.7630	0.472	2	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>}	124.7530	0.120	2	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.4068	0.580	17	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>}	123.9840	0.134	2	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	124.3900	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|P<4>,3|C<3>}	124.3015	0.029	2	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	126.0580	0.000	1	124.6780	0.413	76	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H){1|H<1>,3|C<3>}	124.2535	0.032	2	124.2535	0.001	2	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	123.8890	0.000	1	123.8890	0.000	1	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]O[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]O[6a]C)(H){3|C<3>}	123.9866	0.281	5	123.9866	0.079	5	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]O[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]O[6a]H)(H){3|C<3>}	125.0830	0.000	1	125.0830	0.000	1	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<3>,2|C<3>}	126.0570	0.000	1	126.0570	0.000	1	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<3>,2|C<3>}	126.8320	0.000	1	126.8040	0.002	2	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.7760	0.000	1	126.8040	0.002	2	124.1863	1.356	152	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a]2)(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]O){4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a]2)(O){1|N<2>,1|N<3>,4|C<3>}	123.7260	0.372	6	123.6766	0.113	8	123.6756	0.098	11	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a]2)(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]O){4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a]2)(O){1|N<2>,1|O<2>,4|C<3>}	123.5285	0.192	2	123.6766	0.113	8	123.6756	0.098	11	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a]C)(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]O){1|C<4>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,2|C<3>}	123.3360	0.000	1	123.6730	0.096	3	123.6756	0.098	11	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a]C)(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a,6a])(C[6a]N[6a]O){1|C<4>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a]C)(O){1|N<2>,1|O<2>,2|C<3>}	123.8415	0.146	2	123.6730	0.096	3	123.6756	0.098	11	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:1:	N[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[6a](C[5a,6a]N[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|O<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]N[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	126.4620	0.000	1	126.4620	0.000	1	126.4620	0.000	1	124.2721	1.209	220	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]O){1|C<3>,1|H<1>,3|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC){1|H<1>,3|C<3>}	123.5830	0.000	1	123.5830	0.000	1	124.3525	1.184	2	124.0785	0.498	6	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|H<1>,2|O<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OH){1|H<1>,3|C<3>}	125.1220	0.000	1	125.1220	0.000	1	124.3525	1.184	2	124.0785	0.498	6	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(OC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]O){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(OC){4|C<3>}	123.1020	0.000	1	123.1020	0.000	1	123.9415	0.360	4	124.0785	0.498	6	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]O){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|O<2>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OC){1|O<2>,3|C<3>}	124.3015	0.317	2	124.3015	0.101	2	123.9415	0.360	4	124.0785	0.498	6	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:2:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]O)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]O){2|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OC){1|O<2>,3|C<3>}	124.0610	0.000	1	124.0610	0.000	1	123.9415	0.360	4	124.0785	0.498	6	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(CC[5a]C[6a])(C[6a]C[6a]H){1|H<1>,3|C<3>}	126.6400	0.000	1	126.6400	0.000	1	126.6400	0.000	1	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:B-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]B)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(BC[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]B){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|B<3>,1|P<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(BC[6a]2){1|H<1>,3|C<3>}	124.4870	0.000	1	124.4870	0.000	1	124.4870	0.000	1	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[5a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|Br<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[5a]2){1|H<1>,3|C<3>}	123.7710	0.000	1	124.4203	0.416	3	124.9348	1.891	8	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[5a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[5a]2){1|H<1>,3|C<3>}	124.7450	0.447	2	124.4203	0.416	3	124.9348	1.891	8	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[6a]C[5])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	127.5350	0.000	1	127.5350	0.000	1	124.9348	1.891	8	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHN){1|H<1>,3|C<3>}	122.8990	0.000	1	122.8990	0.000	1	124.9348	1.891	8	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHP)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHP){1|H<1>,3|C<3>}	124.8370	0.000	1	124.8370	0.000	1	124.9348	1.891	8	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(COO){1|H<1>,3|C<3>}	125.4730	0.344	2	125.4730	0.118	2	124.9348	1.891	8	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|Br<1>,1|H<1>,6|C<3>}	124.0890	0.000	1	124.7973	1.298	20	124.7973	1.298	20	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,6|C<3>}	123.1110	0.000	1	124.7973	1.298	20	124.7973	1.298	20	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	126.3840	0.000	1	124.7973	1.298	20	124.7973	1.298	20	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,5|C<3>}	124.1840	0.595	3	124.7973	1.298	20	124.7973	1.298	20	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,5|C<3>}	124.9864	1.125	14	124.7973	1.298	20	124.7973	1.298	20	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(NCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(NCH){1|H<1>,5|C<3>}	123.7100	0.000	1	123.7100	0.000	1	125.2790	6.085	17	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NAlC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NAlC){1|H<1>,3|C<3>}	125.2540	1.023	4	125.2540	1.047	4	125.2790	6.085	17	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NCC){1|H<1>,3|C<3>}	124.8325	0.029	2	124.8325	0.001	2	125.2790	6.085	17	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NOO){1|C<4>,3|C<3>}	128.8710	0.000	1	127.9435	0.270	6	125.2790	6.085	17	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NOO){1|Cl<1>,3|C<3>}	127.6130	0.000	1	127.9435	0.270	6	125.2790	6.085	17	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NOO){1|F<1>,3|C<3>}	127.5620	0.081	2	127.9435	0.270	6	125.2790	6.085	17	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NOO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NOO){1|O<2>,3|C<3>}	128.0265	0.264	2	127.9435	0.270	6	125.2790	6.085	17	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NZnC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NZnC){1|H<1>,3|C<3>}	121.9228	0.884	4	121.9228	0.781	4	125.2790	6.085	17	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PCC){1|H<1>,3|C<3>}	124.8730	0.214	2	124.8730	0.046	2	123.9046	0.481	7	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|B<3>,1|P<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2){1|H<1>,3|C<3>}	123.5560	0.000	1	123.5172	0.054	5	123.9046	0.481	7	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2){1|H<1>,3|C<3>}	123.5075	0.267	4	123.5172	0.054	5	123.9046	0.481	7	124.8820	2.848	54	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(CC3)	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]C){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(CC3){1|N<3>,3|C<3>}	125.0785	0.132	2	125.1805	0.022	4	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(CC3)	C[5a,6a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a,6a])(C[6a]C[6a]C){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(CC3){1|O<2>,3|C<3>}	125.2825	0.091	2	125.1805	0.022	4	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(CC3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(CC3){1|O<2>,3|C<3>}	125.3455	0.383	2	125.3455	0.146	2	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|H<1>,3|C<3>}	121.4450	0.000	1	121.4450	0.000	1	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CAlNN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CAlNN){1|H<1>,3|C<3>}	124.3095	0.732	2	124.3095	0.536	2	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3){1|O<2>,3|C<3>}	124.1840	0.228	2	124.1840	0.052	2	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CCHN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CCHN){1|H<1>,3|C<3>}	123.4195	0.081	2	123.4195	0.007	2	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|N<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHN){1|H<1>,3|C<3>}	123.6380	0.566	2	123.7663	0.081	6	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHN){1|H<1>,3|C<3>}	123.8305	0.109	4	123.7663	0.081	6	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHS)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHS){1|H<1>,3|C<3>}	126.0030	0.455	2	126.0030	0.207	2	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CN[5a]2H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CN[5a]2H){1|H<1>,3|C<3>}	123.9945	0.820	2	123.9945	0.672	2	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CTiNN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CTiNN){1|H<1>,3|C<3>}	123.3005	0.158	2	123.3005	0.025	2	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]N[6a]O)(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]C){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]N[6a]O)(CH3){1|C<4>,3|C<3>}	124.0790	0.000	1	124.0790	0.000	1	124.2291	1.070	26	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NCuCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|N<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NCuCC){1|H<1>,3|C<3>}	124.4835	1.865	2	125.2051	1.899	8	123.6806	6.302	12	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NCuCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|N<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NCuCC){1|H<1>,3|C<3>}	125.4457	1.298	6	125.2051	1.899	8	123.6806	6.302	12	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NZnCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|N<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(NZnCH){1|H<1>,3|C<3>}	120.6315	0.289	4	120.6315	0.084	4	123.6806	6.302	12	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2Cu)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2Cu){1|H<1>,3|C<3>}	125.1123	0.441	4	125.1123	0.194	4	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2N)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2N){1|H<1>,3|C<3>}	124.2020	0.000	1	124.0600	1.739	12	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2N)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]2N){1|H<1>,3|C<3>}	124.0471	1.382	11	124.0600	1.739	12	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]BC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]BC){1|H<1>,3|C<3>}	124.4560	0.426	5	124.4560	0.182	5	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]BO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]BO){1|H<1>,3|C<3>}	124.5273	0.613	4	124.8103	0.337	7	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]BO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]BO){1|H<1>,3|C<3>}	125.1877	0.273	3	124.8103	0.337	7	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]CN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]CN){1|H<1>,3|C<3>}	124.1540	0.677	6	124.2227	0.353	8	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]CN)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]CN){1|H<1>,3|C<3>}	124.4290	0.267	2	124.2227	0.353	8	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:P-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]RuC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(PC[6a]RuC){1|H<1>,3|C<3>}	124.3790	0.000	1	124.3790	0.000	1	124.4130	0.828	37	124.2321	1.767	75	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:3:	3:4:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:P-4:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P)	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(PC[6a]C[5]B)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(PC[6a]C[5]B)(C[6a]C[6a]H){1|H<1>,3|C<3>}	124.3000	0.000	1	124.3000	0.000	1	124.3000	0.000	1	124.3000	0.000	1	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5,5a]C[5,6a]2N[5a,6])	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(O[5a]B[5,5a])(C[6a]C[6a]H){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5,5a]C[5,6a]2N[5a,6]){1|H<1>,7|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	129.5270	0.349	3	129.5270	0.121	3	129.5270	0.121	3	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a,6]C[5a,6]2N[5a,6])	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(O[5a]B[5a,6])(C[6a]C[6a]H){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a,6]C[5a,6]2N[5a,6]){1|H<1>,1|S<2>,6|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	129.5630	0.000	1	129.5630	0.000	1	129.5504	0.051	7	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a,6]C[6,6a]2N[5a,6])	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(O[5a]B[5a,6])(C[6a]C[6a]H){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a,6]C[6,6a]2N[5a,6]){1|H<1>,7|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	129.5483	0.248	6	129.5483	0.061	6	129.5504	0.051	7	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[4,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[4,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]N[4,5]2O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[4,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]N[4,5]2O[5a]){1|B<4>,1|H<1>,2|C<3>,4|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.8885	0.151	4	127.8885	0.023	4	127.9125	0.060	8	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[4,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[4,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]O[5a]N[4]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[4,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[4,5a]O[5a]N[4]2){1|B<4>,1|H<1>,2|C<3>,2|N<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.9365	0.341	4	127.9365	0.117	4	127.9125	0.060	8	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]N[5]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]N[5]2){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.0302	0.407	4	128.0302	0.165	4	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]N[5]O[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]N[5]O[5]){1|H<1>,1|N<2>,1|P<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.6393	0.216	4	127.6393	0.047	4	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,1|O<2>,1|O<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2){1|Ag<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.1510	0.000	1	127.1510	0.000	1	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,1|O<2>,1|O<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2){1|Li<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.2325	0.275	2	128.0870	0.050	11	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,1|O<2>,1|O<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2){1|Ni<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.0320	0.000	1	128.0870	0.050	11	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2){1|C<4>,1|H<1>,1|P<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.1960	0.455	2	128.0870	0.050	11	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2){1|H<1>,1|P<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.9215	0.059	4	128.0870	0.050	11	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.1910	0.089	2	128.0870	0.050	11	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]S[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,1|O<2>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]S[5]){1|H<1>,1|P<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.8060	0.177	2	127.8060	0.031	2	127.9272	0.117	22	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,5a]-4:	C[5a,6a]-3:C[6a]-3:Cl-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]Cl)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(Cl)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]Cl){2|Cl<1>,1|C<3>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3){1|Cl<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(Cl){1|Cl<1>,1|B<4>,1|C<3>,1|O<2>}	127.9352	0.576	4	127.9352	0.332	4	127.9352	0.332	4	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.3405	0.794	2	127.3405	0.631	2	127.9789	0.183	57	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.3353	0.151	3	128.0021	0.163	55	127.9789	0.183	57	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|O<2>}	128.0440	0.711	2	128.0021	0.163	55	127.9789	0.183	57	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.9805	0.401	50	128.0021	0.163	55	127.9789	0.183	57	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]N[6]F)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(O[5a]B[5a,6])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]N[6]F){1|H<1>,1|N<2>,1|S<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){1|B<4>,1|N<3>,2|C<3>}	123.9320	0.000	1	123.9320	0.000	1	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5,6]2O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5,6]2O[5a]){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.2720	0.066	2	128.2720	0.004	2	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.4560	0.000	1	128.4560	0.000	1	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7903	0.579	4	128.0477	0.313	11	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|O<2>,2|C<3>}	127.7100	0.000	1	128.0477	0.313	11	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.2757	0.536	6	128.0477	0.313	11	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]O[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]N[6]O[6]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.1865	0.105	2	128.1865	0.011	2	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2){1|H<1>,1|N<2>,1|P<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.0100	0.600	2	127.8166	0.139	18	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.9585	0.217	10	127.8166	0.139	18	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|H<1>,2|C<3>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.5157	0.389	6	127.8166	0.139	18	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]P[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,1|O<2>,1|P<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]P[6]){1|H<1>,1|O<2>,1|P<4>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.9120	0.354	2	127.9120	0.125	2	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]N[6]F)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|F<1>,1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]N[6]F){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|N<3>}	125.5190	0.000	1	125.5190	0.000	1	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]N[6]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]N[6]O){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	125.0045	0.293	2	125.0045	0.086	2	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]O[6]F)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|Cl<1>,1|F<1>,1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]O[6]F){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	125.0795	0.169	2	125.0795	0.029	2	127.5248	1.342	42	127.9420	0.724	143	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]2){2|H<1>,2|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2){5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|B<4>,1|O<2>,3|C<3>,3|H<1>}	127.5292	0.333	6	127.5292	0.111	6	127.5292	0.111	6	127.5292	0.111	6	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5,5a]-4:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]C){1|C<3>,1|O<2>,1|O<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5,5a]O[5a]O[5]2){1|Ag<4>,1|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3){1|B<4>,1|C<3>,1|C<4>,1|O<2>}	128.0650	0.000	1	128.0650	0.000	1	128.0650	0.000	1	127.2920	0.243	5	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	3:4:	3:3:4:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:B[5a,5a]-4:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]C)	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHP)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,5a])(C[6a]C[6a]C){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3){1|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHP){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.0987	0.273	4	127.0987	0.074	4	127.0987	0.074	4	127.2920	0.243	5	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6,6a]-3:O[5a]-2:C[6a]-3:	B[5,5a]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](B[5,5a]C[5,6a]N[5a,6]O[5])(C[5a,6a]C[5a,6,6a]C[6a])	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(O[5a]B[5,5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>}	O[5a](B[5,5a]C[5,6a]N[5a,6]O[5])(C[5a,6a]C[5a,6,6a]C[6a]){1|B<3>,1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	129.5030	0.000	1	129.5030	0.000	1	129.5030	0.000	1	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[4,5a]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[4,5a])(C[6a]C[6a]H)	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[4,5a])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|N<4>,2|H<1>}	O[5a](B[4,5a]N[4,5,5]O[5a]N[4])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<5>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.6680	0.617	2	127.6680	0.380	2	127.6680	0.380	2	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5,5a]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](B[5,5a]C[5,6a]N[4,5]O[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|N<4>,2|C<3>,2|H<1>}	O[5a](B[5,5a]C[5,6a]N[4,5]O[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,3|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.8517	0.252	4	127.8517	0.063	4	127.7675	0.328	11	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5,5a]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](B[5,5a]C[5,6a]O[5a]N[5])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	O[5a](B[5,5a]C[5,6a]O[5a]N[5])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H){1|Cl<1>,1|B<4>,1|C<3>,1|O<2>}	127.6377	0.911	4	127.6377	0.830	4	127.7675	0.328	11	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5,5a]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](B[5,5a]N[5,6]O[5a]C[5])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|N<4>,2|C<3>,2|H<1>}	O[5a](B[5,5a]N[5,6]O[5a]C[5])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.6810	0.000	1	127.6810	0.000	1	127.7675	0.328	11	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5,5a]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H)	O[5a](B[5,5a]N[5,6]O[5a]O[5])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5,5a])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O[5a](B[5,5a]N[5,6]O[5a]O[5])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,1|P<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.9020	0.682	2	127.9020	0.465	2	127.7675	0.328	11	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5a,5a]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(O[5a]B[5a,5a])(C[6a]C[6a]H)	O[5a](B[5a,5a]N[5a,5a]C[6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(O[5a]B[5a,5a])(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	O[5a](B[5a,5a]N[5a,5a]C[6a]O[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	125.6980	0.000	1	125.6980	0.000	1	125.6980	0.000	1	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5a,6]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](B[5a,6]C[6,6a]O[5a]N[6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	O[5a](B[5a,6]C[6,6a]O[5a]N[6])(C[5a,6a]C[5a,6a]C[6a]){2|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7315	0.465	2	127.7315	0.216	2	127.6321	0.499	17	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5a,6]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](B[5a,6]C[6,6a]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	O[5a](B[5a,6]C[6,6a]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.8375	0.296	2	127.7954	0.066	5	127.6321	0.499	17	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5a,6]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](B[5a,6]C[6,6a]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	O[5a](B[5a,6]C[6,6a]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7673	0.291	3	127.7954	0.066	5	127.6321	0.499	17	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5a,6]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](B[5a,6]N[5,6]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O[5a](B[5a,6]N[5,6]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,2|P<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.3435	0.224	2	128.3435	0.050	2	127.6321	0.499	17	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5a,6]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](B[5a,6]N[6,6]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O[5a](B[5a,6]N[6,6]O[5a]O[6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7038	0.645	6	127.7038	0.416	6	127.6321	0.499	17	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5a,6]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](B[5a,6]N[5a,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	O[5a](B[5a,6]N[5a,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	126.3750	0.000	1	126.3750	0.000	1	127.6321	0.499	17	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:2:3:	4:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	B[5a,6]-4:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H)	O[5a](B[5a,6]N[5a,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(O[5a]B[5a,6])(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O[5a](B[5a,6]N[5a,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	126.0200	0.000	1	126.0200	0.000	1	127.6321	0.499	17	127.6789	0.614	32	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:2:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[6a]-2:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]N[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(O[5a]N[5a]){1|C<4>,1|N<3>,1|O<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|C<3>,1|N<2>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]N[6a])(CH3){1|N<2>,3|C<3>}	126.4500	0.000	1	126.4500	0.000	1	126.4500	0.000	1	126.4500	0.000	1	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(O[5a]N[5a]){1|C<3>,1|C<4>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6])(H){1|N<2>,2|O<2>,4|C<3>}	125.5760	0.000	1	125.5760	0.000	1	125.5760	0.000	1	125.9683	0.199	13	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]N[5a]){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,2|C<3>}	125.7103	0.367	6	125.7103	0.135	6	126.0010	0.202	12	125.9683	0.199	13	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	126.3388	0.411	4	126.2917	0.107	6	126.0010	0.202	12	125.9683	0.199	13	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]N[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	126.1975	0.032	2	126.2917	0.107	6	126.0010	0.202	12	125.9683	0.199	13	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N-3:	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]N)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6])	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(NOO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]N)(O[5a]N[5a]){1|C<3>,1|H<1>,2|C<4>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6]){1|C<4>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(NOO){1|H<1>,1|N<2>,2|C<3>}	132.4320	0.000	1	132.4320	0.000	1	132.4320	0.000	1	127.6810	45.144	2	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O[6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a]){1|O<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O[6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,6|C<3>}	122.9300	0.000	1	122.9300	0.000	1	122.9300	0.000	1	127.6810	45.144	2	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]N[5a]){1|C<3>,1|H<1>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(CH3){1|H<1>,1|N<2>,2|C<3>}	124.6250	0.000	1	124.6250	0.000	1	123.9050	1.037	2	123.9050	1.037	2	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]N[5a]){1|O<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O[6a])(CH3){1|N<2>,4|C<3>}	123.1850	0.000	1	123.1850	0.000	1	123.9050	1.037	2	123.9050	1.037	2	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:2:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[6a]C[6a])(H){4|C<3>}	126.4940	0.079	2	126.4940	0.006	2	126.4940	0.006	2	126.4940	0.006	2	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	128.8890	0.093	2	128.8890	0.009	2	127.7214	1.481	10	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	127.4295	1.190	8	127.4295	1.416	8	127.7214	1.481	10	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)	C[6a](C[5a,6a]C[5a,6a,6a]O[5a])(C[6a]N[6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]O[5a])(C[6a]N[6a]H)(H){3|C<3>}	130.1130	0.000	1	130.1130	0.000	1	128.7980	3.458	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	127.4830	0.000	1	127.4830	0.000	1	128.7980	3.458	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(O[5a]B[5a]){1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H){1|C<3>,2|B<3>,2|O<2>}	127.2775	0.202	2	127.2775	0.041	2	127.3222	0.045	12	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Cl)	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(O[5a]B[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Cl){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H){1|C<3>,2|B<3>,2|O<2>}	127.1190	0.468	2	127.1190	0.219	2	127.3222	0.045	12	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Fe)	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(O[5a]B[5a]){1|Fe<8>,1|C<3>,1|H<1>,1|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Fe){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H){1|C<3>,2|B<3>,2|O<2>}	127.3570	0.134	6	127.3570	0.018	6	127.3222	0.045	12	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(O[5a]B[5a]){1|C<3>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H){1|C<3>,2|B<3>,2|O<2>}	127.4655	0.081	2	127.4655	0.007	2	127.3222	0.045	12	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<3>,1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	128.0570	0.000	1	127.5765	0.462	2	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<3>,1|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	127.0960	0.000	1	127.5765	0.462	2	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a]Pt)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Pt<4>,1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a]Pt){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	127.1255	0.284	2	127.1255	0.080	2	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<3>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a]){1|H<1>,2|C<3>,2|N<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.7650	0.173	2	128.6153	0.103	8	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<3>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a]){1|H<1>,2|C<3>,2|O<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.3235	0.271	2	128.6153	0.103	8	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<4>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a]){1|H<1>,2|O<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.6863	0.356	4	128.6153	0.103	8	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a]O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a]O[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.5450	0.527	4	128.5450	0.277	4	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6,6]O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6,6]O[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.6370	0.226	4	128.6370	0.051	4	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.5464	0.346	10	128.5464	0.120	10	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]B)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<3>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]B){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.7480	0.199	4	128.7310	0.107	6	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]B)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<4>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]B){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.6970	0.642	2	128.7310	0.107	6	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]B[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<3>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]B[5]){1|H<1>,2|C<3>,2|N<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.8990	0.000	1	128.8990	0.000	1	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Br)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Br<1>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Br){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.6190	0.000	1	128.6190	0.000	1	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<4>,1|H<1>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.2880	0.047	4	128.2880	0.002	4	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<2>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.9575	0.622	2	128.6535	0.263	24	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|C<4>,1|O<2>}	129.4398	0.205	4	128.6535	0.263	24	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.4450	0.351	18	128.6535	0.263	24	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C[5]){1|B<3>,1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.5673	0.282	4	128.4077	0.190	10	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C[5]){1|H<1>,2|C<3>,2|N<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.3013	0.510	6	128.4077	0.190	10	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C[6]){1|C<4>,1|H<1>,1|P<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.5785	0.561	2	128.5785	0.314	2	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Cl)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Cl<1>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Cl){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.5430	0.000	1	128.5430	0.000	1	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Co)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Co<5>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Co){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.4048	0.308	4	128.4048	0.095	4	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Ir)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Ir<5>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Ir){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.9027	0.489	4	128.9027	0.239	4	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|N<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.3870	0.017	2	128.1393	0.260	11	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.2627	0.268	6	128.1393	0.260	11	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|N<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	127.7273	0.872	3	128.1393	0.260	11	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N[6]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.8705	0.009	2	128.8705	0.000	2	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Ni)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Ni<4>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Ni){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.6573	0.294	4	128.6573	0.086	4	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	127.8978	0.786	6	127.8978	0.618	6	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Os)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Os<5>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Os){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.8315	0.757	2	128.5735	0.226	20	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Os)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Os<6>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Os){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.5337	0.485	16	128.5735	0.226	20	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Os)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Os<7>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Os){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.6330	0.171	2	128.5735	0.226	20	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]P)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|P<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]P){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.2595	0.336	2	128.2595	0.113	2	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Pd)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Pd<5>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Pd){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.5175	0.035	2	128.5175	0.001	2	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Pt)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Pt<4>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Pt){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.6633	0.397	14	128.6633	0.158	14	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Rh)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Rh<5>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Rh){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.7524	0.251	10	128.7524	0.063	10	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Ru)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Ru<6>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Ru){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.5471	0.362	8	128.6414	0.160	12	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Ru)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Ru<8>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Ru){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.8300	0.460	4	128.6414	0.160	12	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Si)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Si<3>,1|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]Si){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|O<2>}	128.6520	0.478	2	128.6520	0.228	2	128.5255	0.240	172	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a]){1|C<4>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|S<4>,5|C<3>}	122.6130	0.091	2	123.2002	0.311	5	123.6772	1.001	9	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|H<1>,5|C<3>}	123.7450	0.000	1	123.2002	0.311	5	123.6772	1.001	9	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|S<4>,5|C<3>}	123.3560	0.000	1	123.2002	0.311	5	123.6772	1.001	9	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a]){1|N<3>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|S<4>,5|C<3>}	123.6740	0.000	1	123.2002	0.311	5	123.6772	1.001	9	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]2)(H){1|N<3>,5|C<3>}	123.9955	0.149	2	123.7170	0.244	3	123.6772	1.001	9	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]2)(H){1|O<2>,5|C<3>}	123.1600	0.000	1	123.7170	0.244	3	123.6772	1.001	9	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a,6a]){4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|C<4>,1|N<3>,2|C<3>,2|N<2>}	125.9430	0.000	1	125.9430	0.000	1	123.6772	1.001	9	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6,6a]H)(O[5a]C[5a,6a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	125.7670	0.000	1	125.3045	0.428	2	125.3045	0.428	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6,6a]H)(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	124.8420	0.000	1	125.3045	0.428	2	125.3045	0.428	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	123.9930	0.000	1	124.7070	0.485	3	124.7070	0.485	3	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	125.3840	0.000	1	124.7070	0.485	3	124.7070	0.485	3	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a]){5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	124.7440	0.000	1	124.7070	0.485	3	124.7070	0.485	3	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:N[5,6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]N[5,6a]O)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[5,6a]C[5,6a]C[5])(O)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]N[5,6a]O)(O[5a]C[5a,6a]){1|C<4>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	124.2120	0.000	1	124.2120	0.000	1	124.2120	0.000	1	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5,6a]C[5,5,6]C[5,6a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5,6a]C[5,5,6]C[5,6a])(C[5a,6a]C[5a,6a]O[5a])(H){1|H<1>,3|C<3>,3|C<4>}	124.7030	0.017	2	124.7030	0.000	2	124.7030	0.000	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|O<2>,3|C<3>}	124.3980	0.000	1	124.5404	0.024	5	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,1|S<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|O<2>,3|C<3>}	124.6330	0.000	1	124.5404	0.024	5	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,1|S<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|O<2>,3|C<3>}	124.4280	0.000	1	124.5404	0.024	5	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|O<2>,3|C<3>}	124.4750	0.000	1	124.5404	0.024	5	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|O<2>,3|C<3>}	124.7680	0.000	1	124.5404	0.024	5	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,1|S<3>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|O<2>,3|C<3>}	124.0260	0.123	6	124.2047	0.236	7	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|O<2>,3|C<3>}	125.2770	0.000	1	124.2047	0.236	7	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(H){1|O<2>,5|C<3>}	124.3020	0.000	1	123.6515	0.846	2	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|H<1>,1|O<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(H){2|O<2>,4|C<3>}	123.0010	0.000	1	123.6515	0.846	2	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]O[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	127.8850	0.000	1	127.8850	0.000	1	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(O[5a]C[5a]){1|O<1>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(H){1|O<1>,2|N<3>,3|C<3>}	123.8430	0.000	1	123.8430	0.000	1	124.4479	1.084	16	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:Br-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Br)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(Br)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Br)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(Br){1|H<1>,1|O<2>,4|C<3>}	126.3310	0.000	1	126.3310	0.000	1	126.3310	0.000	1	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:Cl-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(Cl)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]Cl)(O[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|Cl<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(Cl){1|N<2>,1|O<2>,3|C<3>}	127.5020	0.000	1	127.5020	0.000	1	127.5020	0.000	1	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|O<2>,1|S<2>,4|C<3>}	124.8000	0.000	1	124.7717	0.184	3	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|O<2>,5|C<3>}	124.7575	0.606	2	124.7717	0.184	3	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|O<2>,5|C<3>}	124.6362	0.218	5	124.6362	0.048	5	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|O<2>,5|C<3>}	124.9353	0.370	3	124.7652	0.207	4	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|O<2>,5|C<3>}	124.2550	0.000	1	124.7652	0.207	4	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])2(H){2|N<2>,3|C<3>}	127.4715	0.213	2	127.4715	0.045	2	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|N<2>,1|O<2>,3|C<3>}	126.9060	0.000	1	127.4795	0.658	2	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|N<2>,1|O<2>,3|C<3>}	128.0530	0.000	1	127.4795	0.658	2	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(H){1|N<2>,1|O<2>,3|C<3>}	126.0920	0.000	1	126.0920	0.000	1	125.4442	1.579	17	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a,6a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6,6a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a,6a]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	125.3820	0.000	1	125.3820	0.000	1	126.0830	0.983	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]N[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]N[6])(H){3|C<3>,3|N<2>}	126.7840	0.000	1	126.7840	0.000	1	126.0830	0.983	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	126.2380	0.000	1	126.2380	0.000	1	124.7837	4.142	6	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]O[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a]){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]O[6a])(H){5|C<3>}	123.5505	0.372	4	123.5505	0.138	4	124.7837	4.142	6	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(O[5a]C[5a]){1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	128.2620	0.000	1	128.2620	0.000	1	124.7837	4.142	6	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[5a,6a](C[5a,6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[5a,6a](C[5a,6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(O[5a]C[5a]){1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|O<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|O<2>,4|C<3>}	123.9500	0.000	1	123.9500	0.000	1	123.9500	0.000	1	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:Br-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|Br<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(Br){1|C<4>,1|N<2>,2|C<3>}	128.9325	0.455	2	128.9325	0.207	2	128.9325	0.207	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:Cl-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(Cl)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(O[5a]C[5a]){1|Cl<1>,1|C<3>,1|N<3>,2|C<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(Cl){1|O<2>,3|C<3>}	125.0930	0.000	1	125.0930	0.000	1	125.3975	0.185	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:Cl-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(Cl)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|Cl<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(Cl){1|O<2>,3|C<3>}	125.7020	0.000	1	125.7020	0.000	1	125.3975	0.185	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5,6a]H)(H)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3]){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5,6a]H)(H){1|O<2>,3|C<3>}	125.6680	0.000	1	125.6680	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|O<2>,1|S<2>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]C)(H){4|C<3>}	124.8190	0.000	1	124.8190	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|S<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]C[6a])(H){1|O<2>,5|C<3>}	122.8350	0.000	1	122.8350	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(H){1|O<2>,3|C<3>}	124.6090	0.000	1	124.6090	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.8920	0.000	1	125.6315	0.095	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7750	0.000	1	125.6315	0.095	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.9030	0.000	1	125.6315	0.095	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4185	0.312	4	125.6315	0.095	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.8080	0.000	1	125.6315	0.095	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H){1|O<2>,3|C<3>}	124.3320	0.000	1	124.3320	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	124.5640	0.000	1	124.5640	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|H<1>,1|S<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|C<4>,3|C<3>}	125.3930	0.000	1	124.4560	0.310	23	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|C<4>,3|C<3>}	126.1360	0.000	1	124.4560	0.310	23	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<3>,3|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|Br<1>,3|C<3>}	124.6030	0.116	5	124.4560	0.310	23	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<3>,3|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|C<4>,3|C<3>}	124.1655	0.138	4	124.4560	0.310	23	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<3>,3|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|Cl<1>,3|C<3>}	124.4107	0.303	3	124.4560	0.310	23	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<3>,3|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	123.9911	0.149	7	124.4560	0.310	23	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	125.0555	0.047	2	124.4560	0.310	23	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.0910	0.359	2	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5750	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	126.8210	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.0146	0.780	8	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|P<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7225	0.136	2	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	125.9690	0.331	2	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	126.3040	0.310	8	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>}	125.7200	0.443	3	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	125.9861	0.273	9	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	125.6181	0.394	14	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.8026	0.347	21	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,3|C<3>}	125.6538	0.248	9	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>}	125.5153	0.411	6	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5640	0.074	2	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|I<1>,3|C<3>}	125.5066	0.297	10	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	126.0738	0.089	4	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	125.5760	0.290	4	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.8727	0.530	32	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,3|C<3>}	125.3948	0.239	8	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>}	125.4843	0.232	6	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|I<1>,3|C<3>}	125.7870	0.443	2	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.6670	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.6727	1.161	6	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5382	0.053	5	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	125.2520	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5131	0.341	8	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.7290	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2860	0.628	5	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	125.5793	0.669	3	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.6060	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	124.4090	0.990	3	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.6626	0.697	5	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	124.9513	0.411	4	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|I<1>,3|C<3>}	124.7830	0.255	2	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5670	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	125.3638	0.340	4	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.8714	0.881	32	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>}	126.2510	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	126.0600	0.000	1	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.2265	1.750	10	125.5929	0.562	248	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	124.5510	0.158	2	124.8793	0.336	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>}	125.5360	0.000	1	124.8793	0.336	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.3105	0.084	2	125.5460	0.121	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.0390	0.000	1	125.5460	0.121	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.0930	0.000	1	125.5460	0.121	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,3|C<3>,3|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.9385	0.124	2	125.5460	0.121	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|Cl<1>,2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7980	0.000	1	125.5460	0.121	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2690	0.000	1	125.5460	0.121	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.3570	0.000	1	125.5460	0.121	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4060	0.000	1	125.5460	0.121	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|Se<2>,1|N<2>,2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H){1|O<2>,3|C<3>}	123.9820	0.000	1	123.9820	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|H<1>,2|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	124.8800	0.000	1	125.4802	0.176	5	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|P<4>,2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5240	0.000	1	125.4802	0.176	5	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2770	0.000	1	125.4802	0.176	5	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.8600	0.102	2	125.4802	0.176	5	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){4|C<3>}	125.1455	0.702	2	125.3520	0.374	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){4|C<3>}	125.7650	0.000	1	125.3520	0.374	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Br)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Br<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Br)(H){1|H<1>,3|C<3>}	124.5080	0.000	1	124.5080	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|C<4>,3|C<3>}	126.2690	0.407	3	126.2690	0.166	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|B<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.7550	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	126.7440	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.3695	0.018	2	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>}	125.6450	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	126.3000	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	126.3860	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2510	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	126.0113	0.237	4	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.5400	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	126.4810	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.5640	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	125.0600	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.8150	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	126.0926	0.467	16	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,3|C<3>}	125.4927	0.344	10	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.7243	0.241	10	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,3|C<3>}	125.4263	0.243	9	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>}	125.3065	0.320	11	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.9950	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|I<1>,3|C<3>}	125.2315	0.310	8	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	125.8590	0.331	2	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	125.4070	0.222	2	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|I<1>,3|C<3>}	125.0900	0.126	2	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.1610	0.249	2	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.8487	0.733	10	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	125.9130	0.161	2	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>}	125.7900	0.288	2	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.2258	0.396	6	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|S<4>,3|C<3>}	125.1125	0.347	2	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4930	0.000	1	125.5136	0.303	113	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>}	124.8050	0.725	4	124.5181	1.297	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	125.3550	0.066	2	124.5181	1.297	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	124.0530	0.000	1	124.5181	1.297	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	122.1620	0.000	1	124.5181	1.297	8	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]N[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]N[6a]H)(H){3|C<3>}	127.1410	0.000	1	127.1410	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Co)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Co<4>,1|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Co){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.8980	0.000	1	125.8980	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|H<1>,3|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	124.3610	0.000	1	125.3267	0.725	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>}	125.8095	0.227	2	125.3267	0.725	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	126.0810	0.059	2	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.9053	0.218	3	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	126.8130	0.000	1	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	125.4850	0.456	3	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,4|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	126.0740	0.000	1	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Si<4>,1|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Si<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5575	0.405	2	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>}	126.0690	0.000	1	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.9575	0.377	2	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>}	125.3810	0.000	1	125.7313	0.275	16	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	123.6080	0.000	1	123.6080	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Ir)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Ir<8>,1|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Ir){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.5155	0.482	2	125.5155	0.232	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.7710	0.000	1	124.0426	0.966	9	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.6380	0.344	2	124.0426	0.966	9	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>}	124.2640	0.000	1	124.0426	0.966	9	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<1>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	123.6410	0.537	4	124.0426	0.966	9	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	122.5080	0.000	1	124.0426	0.966	9	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H){1|H<1>,3|C<3>}	125.5525	0.303	2	125.5525	0.092	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Cl<1>,1|H<1>,1|P<4>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H){1|H<1>,3|C<3>}	125.0760	0.102	2	125.0760	0.010	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|P<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.3810	0.000	1	125.4435	0.046	4	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.4643	0.258	3	125.4435	0.046	4	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,1|P<4>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	124.9895	0.064	2	124.9895	0.004	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Br<1>,1|C<3>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){1|Br<1>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	124.8210	0.000	1	124.9470	0.032	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	125.0730	0.000	1	124.9470	0.032	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Sn)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Sn<4>,1|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Sn){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>}	126.3970	1.526	4	126.3970	2.329	4	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H){1|O<2>,3|C<3>}	124.6440	0.000	1	124.6440	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6,6a]H)(H){1|C<4>,3|C<3>}	124.2520	0.000	1	124.2520	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]Br)(H){4|C<3>}	124.3810	0.000	1	124.0877	0.083	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]Br)(H){4|C<3>}	124.0760	0.000	1	124.0877	0.083	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]Br)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Br<1>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]Br)(H){4|C<3>}	123.8060	0.000	1	124.0877	0.083	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.9920	0.136	2	123.3602	0.814	21	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|S<3>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.7182	0.102	4	123.3602	0.814	21	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	122.3247	0.327	8	123.3602	0.814	21	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.8200	0.000	1	123.3602	0.814	21	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.6180	0.000	1	123.3602	0.814	21	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.9690	0.000	1	123.3602	0.814	21	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	124.0570	0.000	1	123.3602	0.814	21	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	124.5487	0.330	3	123.3602	0.814	21	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){3|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	124.9740	0.000	1	124.9740	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.2870	0.000	1	123.4995	0.430	19	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.5440	0.000	1	123.4995	0.430	19	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.6740	0.000	1	123.4995	0.430	19	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.5830	0.323	4	123.4995	0.430	19	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|S<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.2180	0.396	8	123.4995	0.430	19	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	123.4667	0.879	3	123.4995	0.430	19	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	125.5100	0.000	1	123.4995	0.430	19	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(H){4|C<3>}	124.3480	0.505	3	124.3480	0.255	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]S)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|S<4>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]S)(H){1|N<2>,3|C<3>}	128.2910	0.581	2	128.2910	0.338	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5]N[5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.6540	0.000	1	128.6540	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a]){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,2|C<3>}	127.6820	0.000	1	127.6820	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	127.0430	0.123	2	127.9687	0.582	7	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.0390	0.270	2	127.9687	0.582	7	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>}	128.8810	0.027	2	127.9687	0.582	7	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	127.8550	0.000	1	127.9687	0.582	7	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]F)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|F<1>,1|H<1>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,2|C<3>}	127.6370	0.000	1	127.6370	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.1456	1.087	5	128.1994	0.811	37	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>}	128.5130	0.066	2	128.1994	0.811	37	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>}	128.8035	0.350	2	128.1994	0.811	37	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.1434	0.929	28	128.1994	0.811	37	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,2|C<3>}	127.3370	0.000	1	127.3370	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N[5])(H){1|H<1>,2|N<2>,3|C<3>}	127.6580	0.000	1	127.6580	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Br<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	126.8470	0.000	1	127.4080	0.168	5	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	127.3690	0.318	2	127.4080	0.168	5	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|N<2>,3|C<3>}	127.7275	0.220	2	127.4080	0.168	5	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.3100	0.000	1	128.3100	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.5290	0.000	1	128.5185	0.483	34	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.0973	0.897	3	128.5185	0.483	34	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.3690	0.378	3	128.5185	0.483	34	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>}	128.5593	0.134	3	128.5185	0.483	34	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>}	128.4293	0.224	3	128.5185	0.483	34	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.4636	0.799	21	128.5185	0.483	34	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,2|C<3>}	127.7970	0.124	2	127.7970	0.015	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>}	127.7990	0.000	1	127.7990	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4]){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>}	128.0553	0.259	4	128.3009	0.241	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4]){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.4647	0.560	6	128.3009	0.241	10	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>}	127.3680	0.000	1	128.4253	1.185	6	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.7890	0.000	1	128.4253	1.185	6	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,2|C<3>,2|N<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.3487	0.987	4	128.4253	1.185	6	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	129.5390	0.000	1	129.5390	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	126.8935	0.414	2	126.8935	0.171	2	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>}	128.0010	0.000	1	127.6610	0.108	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	127.4910	0.206	2	127.6610	0.108	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	127.1700	0.000	1	127.1700	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,2|C<3>}	127.2635	0.278	2	127.5593	0.301	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|Cl<1>,1|N<3>,2|C<3>}	128.1510	0.000	1	127.5593	0.301	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.1170	0.000	1	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Br<1>,1|N<3>,2|C<3>}	129.5510	0.000	1	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>}	128.0198	0.333	4	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<3>,2|C<3>}	127.6207	0.611	3	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.5588	0.541	5	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.8320	0.000	1	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<3>,2|C<3>}	128.0410	0.475	2	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.5380	0.000	1	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>}	127.5790	0.000	1	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.5500	0.000	1	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Ni<6>,1|C<3>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|Ni<6>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.6790	0.000	1	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.2634	0.732	15	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	127.7730	0.141	2	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Si<4>,1|C<3>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|Si<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.4300	0.318	8	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Si<5>,1|C<3>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|Si<5>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.4815	0.132	2	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Si<6>,1|C<3>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|Si<6>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>}	126.9520	0.000	1	126.9697	0.850	49	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]I[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|I<3>,1|O<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]I[5])(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	127.6830	0.000	1	127.6830	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>}	126.3230	0.000	1	126.3230	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|S<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<2>,2|C<3>}	127.2410	0.000	1	127.2410	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>}	128.1800	0.000	1	128.0556	0.580	13	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>}	128.3330	0.000	1	128.0556	0.580	13	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>}	128.0191	0.828	11	128.0556	0.580	13	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,2|C<3>}	129.0470	0.000	1	129.0470	0.000	1	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){1|H<1>,1|S<2>,2|C<3>}	121.7523	0.517	3	121.7523	0.267	3	125.9283	2.258	719	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:1:	N[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[6a](C[5a,6a]N[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(O[5a]C[5a,6a]){1|O<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a,6a]N[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,5|C<3>}	126.9410	0.055	2	126.9410	0.003	2	126.9410	0.003	2	126.3624	2.988	982	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N[6a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(N[6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(O[5a]C[5a,6a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(N[6a]C[6a]){2|H<1>,6|C<3>}	128.4500	0.000	1	128.4500	0.000	1	128.4500	0.000	1	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(O[5a]C[5a]){1|N<3>,2|C<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){2|C<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(CC){1|C<2>,1|O<2>,4|C<3>}	122.6235	0.250	2	122.6235	0.062	2	124.6778	5.851	4	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-2:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(CC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C)(O[5a]C[5a]){1|C<2>,1|N<2>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]O[5a])(CC){1|N<2>,1|O<2>,3|C<3>}	126.7320	0.782	2	126.7320	0.612	2	124.6778	5.851	4	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6,6])(OH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]O)(O[5a]C[5a]){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6,6])(OH){3|C<4>,4|C<3>}	124.0570	0.000	1	124.0570	0.000	1	125.1400	2.346	2	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6,6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6])(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]O)(O[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6,6a]C[6,6a]C[6])(OC){1|C<4>,1|H<1>,4|C<3>}	126.2230	0.000	1	126.2230	0.000	1	125.1400	2.346	2	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]O[6a])(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]O)(O[5a]C[5a]){1|C<3>,1|O<2>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]O[6a])(OC){5|C<3>}	124.8380	0.478	2	124.3057	0.964	3	124.3057	0.964	3	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]O[6a])(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]O)(O[5a]C[5a]){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]O[6a])(OC){5|C<3>}	123.2410	0.000	1	124.3057	0.964	3	124.3057	0.964	3	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC){1|H<1>,3|C<3>}	124.9380	0.000	1	124.7187	0.561	7	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|N<3>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC){1|H<1>,3|C<3>}	124.3132	0.489	4	124.7187	0.561	7	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC){1|H<1>,3|C<3>}	126.1130	0.000	1	124.7187	0.561	7	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC){1|H<1>,3|C<3>}	124.7270	0.000	1	124.7187	0.561	7	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|O<2>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(OC){1|H<1>,3|C<3>}	124.6510	0.000	1	124.6510	0.000	1	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OC){1|H<1>,3|C<3>}	124.7780	0.000	1	124.7780	0.000	1	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OH){1|H<1>,3|C<3>}	122.8880	0.000	1	122.8880	0.000	1	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(O[5a]C[5a]){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(OH){1|H<1>,3|C<3>}	124.0260	0.000	1	124.0260	0.000	1	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]O)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]O)(OC)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]O)(O[5a]C[5a]){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]O)(OC){4|C<3>}	125.0220	0.000	1	125.0220	0.000	1	124.5330	0.626	12	124.7615	2.090	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6])	C[6a](C[5a,6a]C[5a,6a,6a]O[5a])(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|N<3>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6]){6|C<3>}	C[6a](C[5a,6a]C[5a,6a,6a]O[5a])(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H){1|O<2>,2|H<1>,5|C<3>}	130.2260	0.000	1	130.2260	0.000	1	130.2260	0.000	1	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6]C[6]N[6])(C[6a]C[6a]Ir)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(O[5a]C[5a,6a]){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6]C[6]N[6])(C[6a]C[6a]Ir){2|H<1>,5|C<3>}	125.2825	0.047	2	125.2825	0.002	2	125.0867	0.095	7	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6]C[5a,6]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(O[5a]C[5a,6a]){2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6]C[5a,6]2)(C[6a]C[6a]H){1|H<1>,2|N<3>,5|C<3>}	125.0420	0.249	2	125.0420	0.062	2	125.0867	0.095	7	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6]C[6]N[6])(C[6a]C[6a]Pt)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(O[5a]C[5a,6a]){1|Pt<4>,1|H<1>,1|N<3>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6]C[6]N[6])(C[6a]C[6a]Pt){2|H<1>,5|C<3>}	124.9860	0.444	3	124.9860	0.197	3	125.0867	0.095	7	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[5a]C[6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[5a]C[6a])(O[5a]C[5a,6a]){1|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]2){1|S<2>,2|H<1>,5|C<3>}	123.2360	0.000	1	123.2360	0.000	1	123.2360	0.000	1	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:N[5]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Ir)(N[5]C[5]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(O[5a]C[5a,6a]){1|Ir<6>,1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]Ir)(N[5]C[5]2){1|N<3>,2|H<1>,4|C<3>}	126.7577	0.523	3	126.7577	0.274	3	126.7577	0.274	3	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:Si[4]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]Si[4])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(Si[4]N[4]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]Si[4])(O[5a]C[5a,6a]){2|H<1>,2|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])2{2|Si<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(Si[4]N[4]2){1|H<1>,2|C<4>,4|C<3>}	124.0565	0.035	2	124.0565	0.001	2	124.0565	0.001	2	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(O[5a]C[5a]){1|C<2>,1|N<3>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2){1|C<2>,1|O<2>,2|H<1>,6|C<3>}	122.1220	0.000	1	122.1220	0.000	1	122.1220	0.000	1	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C[6a])(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C[6a])(O[5a]C[5a]){2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a]){1|H<1>,1|O<2>,8|C<3>}	124.7070	0.665	2	124.7070	0.442	2	124.7070	0.442	2	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[6a]O){4|C<3>}	123.8380	0.000	1	123.8380	0.000	1	126.1740	10.914	2	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CCO){1|H<1>,1|N<2>,2|C<3>}	128.5100	0.000	1	128.5100	0.000	1	126.1740	10.914	2	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	122.7860	0.000	1	122.7860	0.000	1	125.5591	3.456	7	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<2>,2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,5|C<3>}	125.1970	0.000	1	124.6840	0.238	3	125.5591	3.456	7	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,5|C<3>}	124.4275	0.284	2	124.6840	0.238	3	125.5591	3.456	7	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|O<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|H<1>,5|C<3>}	127.6550	0.175	2	127.6550	0.031	2	125.5591	3.456	7	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|H<1>,5|C<3>}	126.7660	0.000	1	126.7660	0.000	1	125.5591	3.456	7	125.3943	3.364	26	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]C)(O[5a]C[5a]){2|C<4>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[5,6a]C[5,6a]C[5])(CCHH){2|H<1>,5|C<3>}	123.3300	0.000	1	123.3300	0.000	1	123.3300	0.000	1	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])2(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,1|S<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])2(CH3){5|C<3>}	123.6735	0.165	2	123.6735	0.027	2	124.0350	0.406	3	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(CCHH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(O[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]O[5a])(CCHH){1|H<1>,1|O<2>,4|C<3>}	124.7580	0.000	1	124.7580	0.000	1	124.0350	0.406	3	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(CH3){1|H<1>,3|C<3>}	124.3670	0.000	1	123.1044	0.404	7	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|S<3>,3|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(CH3){1|H<1>,3|C<3>}	122.8940	0.336	6	123.1044	0.404	7	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[5a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[5a]HH){1|C<4>,3|C<3>}	125.5455	0.360	2	125.5455	0.130	2	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[6a]HH){1|C<4>,3|C<3>}	125.5430	0.245	3	125.5430	0.060	3	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|C<4>,3|C<3>}	125.2830	0.000	1	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|F<1>,3|C<3>}	124.6580	0.356	2	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|Br<1>,3|C<3>}	124.5758	0.499	5	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|C<4>,3|C<3>}	124.8178	0.261	8	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|Cl<1>,3|C<3>}	124.4810	0.221	2	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|I<1>,3|C<3>}	124.6772	0.113	6	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|Br<1>,3|C<3>}	124.3045	0.130	4	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|C<4>,3|C<3>}	124.9121	0.119	8	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|Cl<1>,3|C<3>}	124.5447	0.229	3	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|I<1>,3|C<3>}	124.1773	0.267	4	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|H<1>,1|S<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|S<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|H<1>,3|C<3>}	122.8470	0.000	1	124.6080	0.187	44	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(CH3){1|H<1>,3|C<3>}	121.1900	0.000	1	121.1900	0.000	1	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[6a]HH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC[6a]HH){1|C<4>,3|C<3>}	125.0220	0.000	1	125.0220	0.000	1	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<2>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|C<4>,3|C<3>}	124.9470	0.000	1	124.1639	0.103	24	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|Br<1>,3|C<3>}	124.0557	0.273	6	124.1639	0.103	24	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|C<4>,3|C<3>}	124.1610	0.684	2	124.1639	0.103	24	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|Cl<1>,3|C<3>}	124.1942	0.221	6	124.1639	0.103	24	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|F<1>,3|C<3>}	124.2420	0.000	1	124.1639	0.103	24	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|S<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<3>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|I<1>,3|C<3>}	124.1154	0.288	8	124.1639	0.103	24	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|H<1>,1|I<1>,2|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|I<1>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|N<2>,3|C<3>}	127.2240	0.000	1	127.2240	0.000	1	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|H<1>,1|O<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O){1|C<4>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	125.2700	0.072	2	125.2700	0.005	2	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]O)(CC3)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a,6a]O)(CC3){4|C<3>}	124.5190	0.000	1	124.5190	0.000	1	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|N<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3){1|C<4>,1|N<2>,2|C<3>}	128.1930	0.000	1	128.2620	0.010	2	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3){1|C<4>,1|N<2>,2|C<3>}	128.3310	0.000	1	128.2620	0.010	2	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CC3){1|C<4>,1|N<2>,2|C<3>}	128.2433	0.174	3	128.2433	0.030	3	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(CC[6]HH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(CC[6]HH){1|N<2>,1|O<2>,2|C<3>}	127.5780	0.123	2	127.5780	0.015	2	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]C)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHO)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]C)(O[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CHHO){1|C<3>,1|C<4>,2|N<2>}	128.4930	0.083	2	128.4930	0.007	2	124.7792	1.799	95	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:Si-4:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Si)(O[5a]C[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(SiC3)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Si)(O[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|Si<4>,1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(SiC3){1|H<1>,1|N<3>,2|C<3>}	126.1270	0.000	1	126.1270	0.000	1	126.1270	0.000	1	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]N[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|I<1>,1|N<3>,2|C<3>}	123.3080	0.000	1	123.7045	0.314	2	123.7045	0.314	2	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:4:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]N[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]N[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CH3){1|N<3>,3|C<3>}	124.1010	0.000	1	123.7045	0.314	2	123.7045	0.314	2	124.7353	1.761	102	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:Br-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]Br)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(Br)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]Br)(O[5a]B[5a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2){1|Br<1>,7|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(Br){1|Br<1>,1|B<4>,1|C<3>,1|N<3>}	130.1180	0.000	1	130.1180	0.000	1	130.1180	0.000	1	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[5a]2)	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(O[5a]B[5a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[5a]2){1|H<1>,2|S<2>,5|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	130.2280	0.513	2	130.2280	0.264	2	129.4588	0.778	30	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(O[5a]B[5a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2){1|H<1>,7|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	129.4054	0.929	25	129.4151	0.832	26	129.4588	0.778	30	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(O[5a]B[5a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2){1|H<1>,7|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|N<3>}	129.6570	0.000	1	129.4151	0.832	26	129.4588	0.778	30	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]O)	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(O[5a]B[5a]){1|H<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]O){1|H<1>,5|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	129.2580	0.447	2	129.2580	0.200	2	129.4588	0.778	30	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:I-1:	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]I)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(I)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]I)(O[5a]B[5a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2){1|I<1>,7|C<3>}	C[6a](C[5a,6a]C[5a,6,6a]O[5a])(C[6a]C[6a]H)(I){1|B<4>,1|C<3>,1|I<1>,1|N<3>}	129.1980	0.190	2	129.1980	0.036	2	129.1980	0.036	2	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a,5a]-4:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(O[5a]B[5a,5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(O[5a]B[5a,5a]){2|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|B<4>,1|H<1>,1|O<2>,3|C<3>}	128.2287	0.512	18	128.2287	0.262	18	128.2287	0.262	18	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(O[5a]B[5a,6])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]2)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(O[5a]B[5a,6]){1|H<1>,2|C<3>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]2)(H){1|B<4>,1|O<2>,4|C<3>}	128.3165	0.491	6	128.3165	0.241	6	128.2158	0.223	8	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(O[5a]B[5a,6])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(O[5a]B[5a,6]){1|H<1>,2|C<3>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]O[5a]O[6]2){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|B<4>,1|H<1>,1|O<2>,3|C<3>}	127.9135	0.333	2	127.9135	0.111	2	128.2158	0.223	8	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a,6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]N[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(O[5a]B[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]N[6]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|B<4>,1|H<1>,1|O<2>,3|C<3>}	127.8130	0.100	2	127.8130	0.010	2	127.8130	0.010	2	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a]C[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a]C[5]){1|H<1>,2|C<3>,2|N<3>,2|O<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.4768	0.312	4	127.4768	0.097	4	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a]N[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a]N[6]){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7435	0.455	2	127.7435	0.207	2	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]N[5])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]N[5]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7025	0.345	11	127.7025	0.119	11	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]N[6])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]N[6]){1|H<1>,6|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.3092	0.333	4	128.3092	0.111	4	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]O[5a]O){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7259	0.345	12	127.7259	0.119	12	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C[6]O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]C[6]O){1|B<3>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.6975	0.071	2	127.6975	0.005	2	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]ClN)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Cl<1>,1|C<3>,1|N<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]ClN){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7940	0.198	2	127.7940	0.039	2	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]ClP)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Cl<1>,1|C<3>,1|P<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]ClP){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	128.1307	0.774	9	128.1307	0.600	9	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N[6]C)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]N[6]C){1|H<1>,4|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.9277	0.228	10	127.9277	0.052	10	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]OO)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]OO){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.9545	0.090	2	127.9545	0.008	2	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-4:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]PdN)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Pd<5>,1|C<3>,1|N<4>,2|H<1>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]PdN){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	127.7190	0.185	2	127.7190	0.034	2	127.8475	0.193	60	128.3686	0.813	121	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a,5a]-4:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]C[6a])(O[5a]B[5a,5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C[6a,6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]C[6a])(O[5a]B[5a,5a]){1|H<1>,2|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,5a]O[5a]3){5|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]C[6a,6a]){1|B<4>,1|H<1>,2|O<2>,6|C<3>}	127.5524	0.445	16	127.5524	0.198	16	127.5524	0.198	16	127.4173	0.258	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:4:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a,6]-4:	C[5a,6a]-3:C[6]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C[6])(O[5a]B[5a,6])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6]C[5a,6]2)(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C[6])(O[5a]B[5a,6]){2|H<1>,2|N<3>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a,6]N[5a,6]2O[5a]){7|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6]C[5a,6]2)(C[6a]C[6a]H){1|B<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	127.0570	0.526	6	127.0570	0.277	6	127.0570	0.277	6	127.4173	0.258	22	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:5:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-5:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]FeHH)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Fe<9>,1|C<3>,2|H<1>,2|H<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]FeHH){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|O<2>}	128.2505	0.425	2	128.2505	0.181	2	128.4348	0.128	4	128.4348	0.128	4	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a,6a]	O[5a]	C[6a]	3:3:2:	3:5:	3:3:1:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:B[5a]-5:	C[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]OsHH)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(O[5a]B[5a]){1|Os<7>,1|C<3>,2|H<1>,2|H<2>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]OsHH){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|O<2>}	128.6190	0.257	2	128.6190	0.066	2	128.4348	0.128	4	128.4348	0.128	4	126.1499	3.676	1842	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6])(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	118.8815	0.166	2	118.8815	0.028	2	118.8815	0.028	2	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,3|C<3>}	116.4760	0.000	1	116.4760	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.0160	0.000	1	118.0160	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,5|C<3>}	118.4990	0.000	1	118.4990	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	119.1800	0.000	1	119.1800	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){4|C<3>}	117.3105	4.310	2	117.3105	18.575	2	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,4|C<3>}	119.0660	0.000	1	119.0660	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]F)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|F<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]F){1|F<1>,1|H<1>,1|N<2>,4|C<3>}	114.6390	0.000	1	114.6390	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){7|C<3>}	121.8770	0.000	1	121.8770	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|O<2>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]O){1|N<2>,2|F<1>,4|C<3>}	116.8150	0.000	1	116.8150	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	115.6540	0.000	1	115.4188	0.041	4	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	115.3403	0.158	3	115.4188	0.041	4	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)2{2|H<1>,3|C<3>}	116.8780	0.000	1	116.8780	0.000	1	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	116.2067	0.317	3	116.2067	0.100	3	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	118.5870	0.000	1	117.9097	0.482	3	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|I<1>,3|C<3>}	117.5710	0.525	2	117.9097	0.482	3	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<2>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.8860	2.059	2	117.5617	1.664	30	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|Br<1>,3|C<3>}	119.7790	0.000	1	117.5617	1.664	30	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.4250	1.155	26	117.5617	1.664	30	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	116.2480	0.000	1	117.5617	1.664	30	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]O)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]O)2{2|H<1>,3|C<3>}	119.6980	2.167	2	119.6980	4.694	2	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	2:2:3:	3:3:	3:3:3:	N[5a]-2:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.0080	1.482	2	117.0080	2.197	2	117.4610	2.665	55	117.5108	2.639	57	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a])	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>,2|N<2>}	118.4960	0.273	2	118.4960	0.074	2	117.9986	3.284	25	117.9986	3.284	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a])	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){1|Cl<1>,1|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	118.2055	3.529	2	118.2055	12.455	2	117.9986	3.284	25	117.9986	3.284	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a])	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>}	116.8540	0.000	1	116.8540	0.000	1	117.9986	3.284	25	117.9986	3.284	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a])	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	120.6300	0.293	2	117.5850	4.345	13	117.9986	3.284	25	117.9986	3.284	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a])	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,2|H<1>}	117.0314	1.736	11	117.5850	4.345	13	117.9986	3.284	25	117.9986	3.284	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a])	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]N){1|H<1>,1|N<2>,2|C<3>}	117.6545	0.187	2	117.6545	0.035	2	117.9986	3.284	25	117.9986	3.284	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a])	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	118.5080	0.000	1	119.1586	0.756	5	117.9986	3.284	25	117.9986	3.284	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:2:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a])	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	119.3212	0.912	4	119.1586	0.756	5	117.9986	3.284	25	117.9986	3.284	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:2:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	118.8240	0.000	1	118.8240	0.000	1	118.8240	0.000	1	118.8240	0.000	1	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	117.5250	0.000	1	118.5508	3.623	5	118.5508	3.623	5	118.7908	1.660	14	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,4|C<3>}	118.8072	2.096	4	118.5508	3.623	5	118.5508	3.623	5	118.7908	1.660	14	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[6a](C[5a]N[5a]O[5a])(C[6a]N[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){2|C<3>,2|N<2>}	C[6a](C[5a]N[5a]O[5a])(C[6a]N[6a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,2|C<3>}	119.2880	0.000	1	119.2880	0.000	1	119.0746	0.190	7	118.7908	1.660	14	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){1|C<3>,1|N<2>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>}	118.6080	0.000	1	118.6080	0.000	1	119.0746	0.190	7	118.7908	1.660	14	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){1|C<3>,1|N<2>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>}	118.3940	0.000	1	118.3940	0.000	1	119.0746	0.190	7	118.7908	1.660	14	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]N[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])2{2|C<3>,2|N<2>}	C[6a](C[5a]N[5a]O[5a])(C[6a]N[6a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,2|C<3>}	119.3080	0.256	4	119.3080	0.066	4	119.0746	0.190	7	118.7908	1.660	14	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:2:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O[6a]-2:	C[5a](C[6a]C[6a]O[6a])(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(O[6a]C[6a])	C[5a](C[6a]C[6a]O[6a])(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){1|C<3>,1|O<2>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(O[6a]C[6a]){1|N<2>,1|O<1>,3|C<3>}	118.3975	2.188	2	118.3975	4.790	2	118.3975	4.790	2	118.7908	1.660	14	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	118.4570	0.000	1	117.9575	0.499	2	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	117.4580	0.000	1	117.9575	0.499	2	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	120.3840	0.752	2	120.3840	0.566	2	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|Br<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.0990	0.000	1	118.7761	4.435	30	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<2>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.5540	0.000	1	118.7761	4.435	30	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	122.4965	7.589	2	118.7761	4.435	30	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<3>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.3005	0.586	2	118.7761	4.435	30	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,4|C<3>}	119.8645	1.676	4	118.7761	4.435	30	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.6538	1.281	10	118.7761	4.435	30	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.0039	0.853	10	118.7761	4.435	30	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|C<2>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.3760	0.000	1	117.0437	0.279	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.3200	0.000	1	117.0437	0.279	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	116.4350	0.000	1	117.0437	0.279	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|C<2>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	116.0580	1.522	2	116.9748	1.387	5	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|O<2>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.3420	0.272	2	116.9748	1.387	5	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|S<2>,4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.0740	0.000	1	116.9748	1.387	5	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	117.5860	0.000	1	117.5860	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H){2|H<1>,3|C<3>}	120.6420	0.000	1	120.6420	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	116.8360	0.157	2	116.8360	0.025	2	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,3|C<3>}	118.7470	0.000	1	118.7470	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.3720	0.000	1	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.1370	0.000	1	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|S<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	119.2460	0.000	1	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|O<2>,3|C<3>}	118.4440	0.000	1	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.7455	0.391	8	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|O<2>,3|C<3>}	118.3510	0.000	1	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.5485	0.521	2	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.7986	1.020	8	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|S<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.3460	0.000	1	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	119.1870	0.000	1	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.6930	0.000	1	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.8880	0.047	2	117.8572	0.529	28	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]N[6a]Cl)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]N[6a]Cl)(C[6a]C[6a]H){1|H<1>,3|C<3>}	114.5760	0.000	1	114.5760	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Cl)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Cl){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.4890	0.000	1	117.4890	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){4|C<3>}	122.0230	0.000	1	122.0230	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.8190	0.267	2	117.5107	0.321	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	116.8940	0.000	1	117.5107	0.321	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|C<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	116.9660	0.085	2	117.4935	0.191	6	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.6645	0.117	2	117.4935	0.191	6	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.8500	0.259	2	117.4935	0.191	6	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	117.3180	0.000	1	117.3180	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	118.5210	0.000	1	118.5210	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[3x6]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[3x6]N[5a])(C[5a]C[6a]N[5a]){2|C<3>,3|C<4>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	119.0957	0.466	3	119.0957	0.218	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>}	119.1890	0.000	1	119.1890	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|F<1>,1|H<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	117.2200	0.000	1	117.2200	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]F)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|F<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]F)2{1|N<2>,2|C<3>,2|F<1>}	119.2250	0.659	2	119.2250	0.434	2	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|O<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>}	118.4170	0.148	2	117.9997	0.534	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>}	117.1650	0.000	1	117.9997	0.534	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,2|H<1>}	116.4870	0.000	1	116.4870	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|Br<1>,1|N<2>,2|C<3>}	121.0760	0.000	1	121.0760	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,1|H<1>,1|N<2>,2|C<3>}	119.4770	0.000	1	119.1196	0.332	12	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	119.0002	0.570	4	119.1196	0.332	12	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	119.4692	0.359	4	119.1196	0.332	12	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	118.6820	1.034	2	119.1196	0.332	12	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a]){4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	118.7160	0.000	1	119.1196	0.332	12	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	119.4720	0.000	1	119.4720	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	121.6930	0.000	1	121.6930	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>}	117.9130	0.000	1	117.9130	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,2|H<1>}	121.7800	0.000	1	121.7800	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>}	118.5665	0.162	2	118.5665	0.026	2	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>}	119.3160	0.000	1	118.9613	0.201	14	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	118.7200	0.000	1	118.9613	0.201	14	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,3|C<3>}	118.6080	0.246	2	118.9613	0.201	14	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	118.9708	0.482	9	118.9613	0.201	14	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	119.4690	0.000	1	118.9613	0.201	14	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5]){1|Fe<10>,2|C<3>,2|C<4>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	119.1223	0.566	4	119.1223	0.321	4	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>}	118.0240	1.459	3	118.0240	2.129	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	118.9410	0.000	1	118.7072	0.547	15	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){1|N<3>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	117.8950	0.072	2	118.7072	0.547	15	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|N<2>}	118.8231	0.746	12	118.7072	0.547	15	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	119.4080	0.000	1	119.4080	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	114.9405	0.380	2	114.9405	0.144	2	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,3|C<3>}	118.5560	0.000	1	118.2898	0.138	5	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	118.2233	0.394	4	118.2898	0.138	5	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>}	121.9300	0.000	1	121.9300	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){1|H<1>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<3>,2|C<3>,2|H<1>}	118.2470	0.000	1	118.2470	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<3>,2|C<3>}	118.5100	0.000	1	118.5100	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){1|C<4>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|H<1>}	118.8345	0.520	2	118.9373	0.167	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|H<1>}	119.1430	0.000	1	118.9373	0.167	3	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>}	117.9760	0.000	1	117.9760	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<3>,1|N<2>,1|S<2>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>}	118.5150	0.000	1	118.5150	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|N<2>}	119.4150	1.406	4	119.1688	0.914	11	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	119.0281	0.687	7	119.1688	0.914	11	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|N<2>}	119.2360	1.325	6	119.2831	1.280	8	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>,2|N<2>}	119.4245	0.361	2	119.2831	1.280	8	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|N<2>,3|C<3>}	121.8978	0.678	5	121.8978	0.460	5	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<2>,3|C<3>}	118.3200	0.000	1	118.3200	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,5|C<3>}	120.5680	0.000	1	119.1875	2.614	4	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	118.7273	1.628	3	119.1875	2.614	4	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	116.6432	0.918	5	116.6432	0.843	5	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|C<4>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)2{1|N<2>,2|C<3>,2|H<1>}	119.6370	0.284	2	118.7656	1.035	8	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|C<4>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)2{1|N<2>,4|C<3>}	118.4752	1.014	6	118.7656	1.035	8	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]F)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|F<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]F)2{1|N<2>,2|C<3>,2|F<1>}	119.2630	0.000	1	119.2630	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>}	117.9260	0.000	1	117.9260	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	116.8710	0.819	4	117.8491	4.297	9	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,2|H<1>}	118.6316	2.524	5	117.8491	4.297	9	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>}	118.7540	0.000	1	118.7540	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|N<2>,2|C<3>}	118.6580	0.249	2	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|N<2>}	119.2696	0.587	29	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>}	119.5433	0.462	9	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|N<3>,2|C<3>}	119.0110	0.896	7	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	119.7030	0.373	2	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,3|C<3>}	118.6945	1.069	6	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|Ir<6>,1|H<1>,1|N<2>,2|C<3>}	117.4287	1.308	3	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,1|N<3>,3|C<3>}	120.3030	0.000	1	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|C<4>}	118.8870	0.000	1	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>}	118.9636	0.876	104	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,4|C<3>}	119.6300	0.584	3	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|Pt<4>,1|H<1>,1|N<2>,2|C<3>}	119.8447	0.937	9	119.0787	0.769	176	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]N[6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,4|C<3>}	122.6660	0.000	1	122.6660	0.000	1	118.7927	1.726	402	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]O[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]O[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,2|N<2>,3|C<3>}	117.0320	0.000	1	117.0320	0.000	1	116.7287	0.454	4	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]N[5a]O[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,4|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5a]N[5a]O[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,4|C<3>}	115.8780	0.000	1	115.8780	0.000	1	116.7287	0.454	4	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[5a]N[5a]O[5a])(C[6a]C[6a]Cl)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]N[5a])(O[5a]C[5a]){1|Cl<1>,1|N<2>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[5a]N[5a]O[5a])(C[6a]C[6a]Cl){1|H<1>,1|N<2>,4|C<3>}	117.0025	0.630	2	117.0025	0.397	2	116.7287	0.454	4	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])2	C[6a](C[6a]C[6a,6a]N[6])(C[5a]N[5a]O[5a])(C[6a]N[6a]H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	O[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[6a](C[6a]C[6a,6a]N[6])(C[5a]N[5a]O[5a])(C[6a]N[6a]H){1|N<2>,2|C<4>,3|C<3>}	119.0830	0.000	2	119.0830	0.000	2	119.0830	0.000	2	118.7739	1.746	408	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	3:4:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	C[5a]-3:B[5a]-4:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]B[5a])	O[5a](C[5a]C[6a]N[5a])(B[5a]N[5a]FF)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]B[5a]){2|F<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(B[5a]N[5a]FF){3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|B<4>,1|C<3>,1|N<3>,2|H<1>}	118.4257	0.364	9	118.4257	0.133	9	118.4257	0.133	9	118.4257	0.133	9	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:2:	4:3:	3:3:3:	C[6a]-3:N[5a]-2:O[5a]-2:	B[5a]-4:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]B[5a])	O[5a](B[5a]C[6a]2N[5a])(C[5a]C[6a]N[5a])	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]B[5a]){4|C<3>,4|H<1>}	O[5a](B[5a]C[6a]2N[5a])(C[5a]C[6a]N[5a]){2|H<1>,6|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|B<4>,1|C<3>,1|N<4>,2|H<1>}	118.1915	0.534	2	118.1915	0.285	2	118.1915	0.285	2	118.1915	0.285	2	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6,6]C[5,6])(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]C[5a,6]C[6a])	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6,6]C[5,6])(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	O[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]C[5a,6]C[6a]){2|C<4>,4|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.4610	0.000	1	114.4610	0.000	1	114.7553	0.418	3	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6,6]C[5,6])(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]C[6a])	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6,6]C[5,6])(O[5a]C[5a,6])(C[6a]C[6a]2){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	O[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]C[6a]){2|C<3>,2|H<1>,3|C<4>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.3080	0.000	1	114.3080	0.000	1	114.7553	0.418	3	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]C[6a])	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	O[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]C[6a]){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	115.4970	0.000	1	115.4970	0.000	1	114.7553	0.418	3	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[5,6])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C[6a])	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6,6a]C[5,6])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,7|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C[6a]){1|C<4>,5|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	113.0965	1.129	2	113.0965	1.275	2	111.7585	2.918	4	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a])	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6,6a]C[6,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	110.4205	0.564	2	110.4205	0.318	2	111.7585	2.918	4	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a,6a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.3170	0.000	1	114.3170	0.000	1	114.3170	0.000	1	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(C[6a]C[6a]2)	O[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.2534	0.908	16	115.2534	0.825	16	115.2534	0.825	16	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]Br)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]Br)(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|Br<1>,2|C<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,2|H<1>,3|C<3>}	114.7380	0.000	1	114.7380	0.000	1	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	113.8440	0.000	1	113.8440	0.000	1	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	113.6910	0.000	1	113.6910	0.000	1	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.5007	0.671	3	114.5007	0.451	3	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|O<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.6580	0.000	1	114.6580	0.000	1	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|C<4>,3|C<3>,3|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.5600	0.000	1	115.9394	0.251	13	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.2005	0.564	4	115.9394	0.251	13	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.8538	0.324	4	115.9394	0.251	13	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.6088	0.456	4	115.9394	0.251	13	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>}	117.3190	0.000	1	117.4230	0.022	2	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>}	117.5270	0.000	1	117.4230	0.022	2	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	O[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>}	117.6380	0.000	1	117.6380	0.000	1	115.6578	1.279	23	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]B[5,5])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]B[5,5])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|N<4>,2|H<1>,2|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|B<4>,2|H<1>,3|C<3>}	111.6500	0.000	1	111.6500	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|O<2>,3|C<3>}	112.6160	0.000	1	112.6160	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,1|F<1>,1|H<1>,3|C<3>}	116.0780	0.000	1	114.7539	1.262	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>}	116.1672	0.414	4	114.7539	1.262	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>}	114.9500	0.000	1	114.7539	1.262	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.9600	0.000	1	114.7539	1.262	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|O<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|O<2>,3|C<3>}	113.9050	0.000	1	114.7539	1.262	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|Cl<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.1830	0.000	1	114.7539	1.262	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.0090	0.789	8	114.7539	1.262	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|C<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.6590	0.000	1	114.6590	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.8460	0.000	1	115.1880	0.483	3	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.9880	0.000	1	115.1880	0.483	3	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.7300	0.000	1	115.1880	0.483	3	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.7710	0.000	1	113.7710	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,7|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>}	113.8280	0.000	1	113.8280	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,1|H<1>,4|C<3>}	114.0060	0.000	1	114.1026	0.640	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.0855	0.849	15	114.1026	0.640	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|O<2>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.4560	0.000	1	114.1026	0.640	17	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.3825	0.339	2	113.3825	0.115	2	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.3540	0.034	2	116.3540	0.001	2	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.5290	0.000	1	115.5290	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	114.9330	0.000	1	114.9330	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){1|H<1>,2|O<2>,3|C<3>}	113.3980	0.000	1	113.3980	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	116.3340	0.000	1	116.3340	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){3|C<3>,3|H<1>}	116.2470	0.000	1	116.2470	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,3|H<1>}	114.6120	0.000	1	114.6120	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.1753	0.460	3	115.5908	0.535	19	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.2780	0.560	2	115.5908	0.535	19	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	116.2440	0.000	1	115.5908	0.535	19	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,2|H<1>,3|C<3>}	115.9500	0.000	1	115.5908	0.535	19	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.6625	0.829	12	115.5908	0.535	19	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]N[6a]H)(C[6a]N[6a]O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	113.4765	0.805	2	113.4765	0.649	2	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.9940	0.000	1	115.9940	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]I)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]I)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|I<1>,1|N<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|I<1>,2|H<1>,3|C<3>}	114.8340	0.000	1	114.8340	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]I)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]I)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]C[5a]C[6a]){1|I<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|I<1>,2|H<1>,3|C<3>}	114.0700	0.000	1	114.0700	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	117.6630	0.000	1	115.9815	5.655	2	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	114.3000	0.000	1	115.9815	5.655	2	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.0110	0.000	1	115.8066	0.886	7	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	115.9392	0.957	6	115.8066	0.886	7	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|O<2>,2|H<1>,3|C<3>}	115.8210	0.000	1	115.8210	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|S<3>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<3>,2|H<1>,3|C<3>}	114.7140	0.000	1	114.7140	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	113.0738	1.028	4	113.0738	1.056	4	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	114.0280	0.000	1	114.0280	0.000	1	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|S<3>,2|H<1>,3|C<3>}	113.6875	0.142	2	114.0637	0.143	6	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	114.6670	0.000	1	114.0637	0.143	6	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|S<3>,2|H<1>,3|C<3>}	114.1133	0.140	3	114.0637	0.143	6	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	114.0900	0.000	1	114.6701	0.475	103	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,1|H<1>,1|S<3>,3|C<3>}	114.3150	0.000	1	114.6701	0.475	103	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|S<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<3>,2|H<1>,3|C<3>}	114.4228	0.436	20	114.6701	0.475	103	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,1|H<1>,1|S<2>,3|C<3>}	113.5940	0.000	1	114.6701	0.475	103	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	114.4050	0.491	14	114.6701	0.475	103	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,1|H<1>,1|S<3>,3|C<3>}	115.0844	0.914	8	114.6701	0.475	103	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<3>,2|H<1>,3|C<3>}	114.8977	0.639	54	114.6701	0.475	103	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:2:3:	3:3:	3:3:3:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<4>,2|H<1>,3|C<3>}	113.4343	0.205	4	114.6701	0.475	103	114.7071	0.952	201	114.7819	1.213	248	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a]){3|H<1>,4|C<3>}	O[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){4|C<3>}	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	116.2897	0.577	4	116.2897	0.333	4	116.4370	0.358	5	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a]){1|H<1>,2|O<2>,4|C<3>}	O[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){4|C<3>}	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]O)2{1|N<2>,2|H<1>,3|C<3>}	117.0260	0.000	1	117.0260	0.000	1	116.4370	0.358	5	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|Br<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,1|N<2>,2|C<3>,2|H<1>}	115.7880	0.000	1	115.7880	0.000	1	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	113.4300	0.000	1	114.7403	1.649	7	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a]){2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	114.3190	0.000	1	114.7403	1.649	7	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	115.9725	0.610	2	114.7403	1.649	7	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	114.4960	1.485	3	114.7403	1.649	7	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a]){1|H<1>,1|N<3>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|H<1>,3|C<3>}	117.0680	0.000	1	117.0680	0.000	1	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.4537	0.724	3	115.1728	0.782	9	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	114.8806	1.020	5	115.1728	0.782	9	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]N[5a]){3|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.7910	0.000	1	115.1728	0.782	9	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]N)	C[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,1|N<3>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|Cl<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]N){1|Cl<1>,1|N<2>,2|C<3>,2|H<1>}	117.3980	0.000	1	117.3980	0.000	1	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,3|H<1>}	116.7000	0.000	1	116.7000	0.000	1	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]N[6a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,3|C<4>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]N[6a]C){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	115.8580	0.000	1	115.8580	0.000	1	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,3|H<1>}	116.2790	0.397	2	116.2790	0.158	2	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,3|H<1>}	114.8570	0.000	1	114.6623	0.038	3	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,3|H<1>}	114.5650	0.140	2	114.6623	0.038	3	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	118.2250	0.000	1	116.6638	0.443	25	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	116.0530	0.011	2	116.6638	0.443	25	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	117.1360	0.000	1	116.6638	0.443	25	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	116.4770	0.000	1	116.6638	0.443	25	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	116.7780	0.000	1	116.6638	0.443	25	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,1|O<2>,2|C<3>,2|H<1>}	117.7110	0.000	1	116.6638	0.443	25	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	116.5645	0.590	18	116.6638	0.443	25	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]N[6a])(C[6a]C[6a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,1|N<2>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]N[6a])(C[6a]C[6a]C){1|H<1>,1|N<2>,5|C<3>}	115.7240	0.000	1	115.7240	0.000	1	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]N[6a])(C[6a]N[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]N[6a])(C[6a]N[6a]H){1|H<1>,1|N<2>,4|C<3>}	116.4630	0.000	1	116.4630	0.000	1	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(O[5a]N[5a]){1|Cl<1>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|Cl<1>,1|I<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|I<1>,1|N<2>,2|C<3>,2|H<1>}	114.9910	0.000	1	114.9910	0.000	1	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|S<4>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|C<3>,2|H<1>}	115.3330	0.000	1	115.3730	0.003	2	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:2:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,1|S<2>,2|C<3>,2|H<1>}	115.4130	0.000	1	115.3730	0.003	2	115.9574	1.209	56	115.9967	1.149	61	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:2:2:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:N[6a]-2:	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(N[6a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(O[5a]C[5a]){2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|H<1>,2|N<2>}	C[6a](C[5a]C[5a]O[5a])(N[6a]C[6a])2{1|H<1>,1|N<3>,1|S<2>,3|C<3>}	120.4900	0.000	1	120.4900	0.000	1	120.4900	0.000	1	120.4900	0.000	1	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:N[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(N[6a]C[6a,6a])(N[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,1|N<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(N[6a]C[6a,6a])(N[6a]C[6a]2){1|H<1>,1|O<1>,6|C<3>}	112.7280	0.000	1	112.7280	0.000	1	112.7280	0.000	1	115.0758	1.835	5	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a]C[5a]O[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(O[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[6a](C[5a]C[5a]O[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	115.3310	0.000	1	115.3310	0.000	1	115.3310	0.000	1	115.0758	1.835	5	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:2:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:O[6a]-2:C[6a]-3:	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(O[6a]C[6a,6a])(C[6a]C[6a]O)	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(O[6a]C[6a,6a])(C[6a]C[6a]O){1|H<1>,1|O<1>,4|C<3>}	115.7733	0.388	3	115.7733	0.151	3	115.7733	0.151	3	115.0758	1.835	5	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]O[5a])(N[6a]C[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]O[5a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>,4|C<3>}	117.3580	0.000	1	117.3580	0.000	1	117.1170	0.116	2	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(N[6a]C[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|N<2>,4|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	116.8760	0.000	1	116.8760	0.000	1	117.1170	0.116	2	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,1|N<2>,3|C<3>}	O[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>}	117.6520	0.000	1	117.6520	0.000	1	117.6520	0.000	1	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5,6a]C[5,6a]C[5])(C[5a]C[5a]O[5a])(N[6a]N[6a])	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5,6a]C[5,6a]C[5])(C[5a]C[5a]O[5a])(N[6a]N[6a]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	114.9973	0.475	4	114.9973	0.225	4	115.9967	1.997	7	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5,6a]C[5,6a]2)(C[5a]C[5a]O[5a])(N[6a]N[6a])	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5,6a]C[5,6a]2)(C[5a]C[5a]O[5a])(N[6a]N[6a]){1|H<1>,6|C<3>}	116.7650	0.272	2	116.7650	0.074	2	115.9967	1.997	7	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]Pt)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5,6a]C[5,6a]N[5])(C[5a]C[5a]O[5a])(N[6a]C[6a])	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]Pt)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pt<6>,1|C<3>,1|H<1>,1|N<2>}	C[6a](C[5,6a]C[5,6a]N[5])(C[5a]C[5a]O[5a])(N[6a]C[6a]){1|Pt<6>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	118.4580	0.000	1	118.4580	0.000	1	115.9967	1.997	7	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[6a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]O[5a])(N[6a]N[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]O[5a])(N[6a]N[6a]){1|H<1>,6|C<3>}	119.9257	0.825	4	119.9257	0.681	4	118.5525	2.850	10	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(N[6a]C[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(N[6a]C[6a]){1|N<3>,2|C<3>,2|N<2>,3|H<1>}	117.0780	0.000	1	117.0780	0.000	1	118.5525	2.850	10	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(N[6a]N[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(N[6a]N[6a]){3|H<1>,5|C<3>}	117.4095	3.190	2	117.4095	10.175	2	118.5525	2.850	10	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(N[6a]C[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	117.9310	0.301	2	117.9750	0.051	3	118.5525	2.850	10	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(N[6a]C[6a])	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	118.0630	0.000	1	117.9750	0.051	3	118.5525	2.850	10	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|O<2>,5|C<3>}	117.8040	0.000	1	117.8040	0.000	1	116.7300	0.896	4	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]N[6a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	115.6330	0.000	1	115.6330	0.000	1	116.7300	0.896	4	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]N[6a])(N[6a]N[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|H<1>,2|N<2>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]N[6a])(N[6a]N[6a]){1|H<1>,1|O<2>,4|C<3>}	117.1480	0.000	1	117.1480	0.000	1	116.7300	0.896	4	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[6a]-2:	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	116.3350	0.000	1	116.3350	0.000	1	116.7300	0.896	4	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:2:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:N[6a]-2:	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]O[5a])(N[6a]C[6a,6a])	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]O[5a])(N[6a]C[6a,6a]){2|C<4>,3|H<1>,4|C<3>}	113.9830	0.000	1	113.9830	0.000	1	113.9830	0.000	1	117.2116	3.346	25	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5,5a]C[6a])2	C[6a](C[5a]C[5,5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	O[5a](C[5a]C[5,5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5,5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	116.5950	0.556	4	116.5950	0.309	4	115.8003	1.701	6	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5,5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5,5a]C[6a])2	C[6a](C[5a]C[5,5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5,5a]C[5,5a]S[5])(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|O<2>,1|S<2>,4|C<3>}	O[5a](C[5a]C[5,5a]C[6a])2{2|S<2>,4|C<3>}	C[6a](C[5a]C[5,5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<2>,2|H<1>,3|C<3>}	114.2110	0.037	2	114.2110	0.001	2	115.8003	1.701	6	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,5a]C[6a])2	C[6a](C[5a]C[5a,5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|O<2>,1|S<2>,4|C<3>}	O[5a](C[5a]C[5a,5a]C[6a])2{2|S<2>,4|C<3>}	C[6a](C[5a]C[5a,5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<2>,2|H<1>,3|C<3>}	113.1045	0.230	2	113.1045	0.053	2	113.1045	0.053	2	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6]C[5,6])(C[6a]C[6a]2)(O[5a]C[5a]){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){2|C<3>,2|C<4>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	113.2715	0.009	2	113.2715	0.000	2	114.8000	1.624	8	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,4|C<3>,4|H<1>}	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	115.6960	0.000	1	115.6960	0.000	1	114.8000	1.624	8	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,4|C<3>,4|H<1>}	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){2|C<3>,2|C<4>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	115.3790	0.000	1	114.6395	1.094	2	114.8000	1.624	8	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.9000	0.000	1	114.6395	1.094	2	114.8000	1.624	8	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,4|C<3>,4|H<1>}	O[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.9510	0.000	1	114.9510	0.000	1	114.8000	1.624	8	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6]C[6a])2	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,1|N<3>,3|H<1>,4|C<3>}	O[5a](C[5a]C[5a,6]C[6a])2{1|C<4>,1|N<2>,4|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.9640	0.000	1	114.9640	0.000	1	114.8000	1.624	8	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6]C[6a])2	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a,6]C[6a])2{1|C<4>,1|N<2>,4|C<3>}	C[6a](C[5a]C[5a,6]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	116.9670	0.000	1	116.9670	0.000	1	114.8000	1.624	8	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,6|C<3>}	O[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){4|C<3>}	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.4430	0.000	1	113.4430	0.000	1	115.4202	0.912	11	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[6a])	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){3|H<1>,5|C<3>}	O[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[6a]){1|O<2>,5|C<3>}	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.4240	0.000	1	115.4240	0.000	1	115.4202	0.912	11	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6a]C[6a])2	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.6260	0.000	1	115.6394	0.597	9	115.4202	0.912	11	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a,6a]C[6a])2	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){3|H<1>,5|C<3>}	O[5a](C[5a]C[5a,6a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a,6a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.8911	0.175	8	115.6394	0.597	9	115.4202	0.912	11	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|N<3>,6|C<3>}	O[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){2|H<1>,4|C<3>}	117.1090	0.000	1	117.1090	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|O<2>,6|C<3>}	O[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>}	117.0180	1.776	2	117.0180	3.155	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,6|C<3>}	O[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<3>,4|C<3>}	114.6305	0.199	2	114.8470	0.133	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,6|C<3>}	O[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.0635	0.414	2	114.8470	0.133	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|Br<1>,1|C<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,1|H<1>,1|O<2>,3|C<3>}	115.8050	0.000	1	115.1373	0.295	7	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){1|F<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|Br<1>,1|F<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,2|H<1>,3|C<3>}	115.4380	0.000	1	115.1373	0.295	7	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){1|I<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|Br<1>,1|I<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,2|H<1>,3|C<3>}	114.5960	0.000	2	115.1373	0.295	7	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])2{1|Br<1>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,2|H<1>,3|C<3>}	115.1753	0.566	3	115.1373	0.295	7	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|H<1>,4|C<3>}	114.1785	0.745	2	114.1785	0.554	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>}	116.3610	0.000	1	116.3610	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	115.4810	1.133	4	115.4156	0.874	9	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.5470	0.422	3	115.4156	0.874	9	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|C<4>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	113.9700	0.000	1	115.4156	0.874	9	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	116.2050	0.000	1	115.4156	0.874	9	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|H<1>,2|N<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.7290	0.000	1	115.7290	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|C<4>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.3770	0.000	1	113.9543	0.306	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.7430	0.587	2	113.9543	0.306	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|I<1>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){2|C<3>,2|C<4>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	115.2580	0.000	1	115.2580	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|C<2>,1|C<4>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.8920	0.636	6	114.6800	1.290	11	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|C<4>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	115.8130	0.000	1	114.6800	1.290	11	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.0670	0.000	1	114.6800	1.290	11	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.0827	1.985	3	114.6800	1.290	11	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.4520	0.109	2	114.4520	0.012	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.9080	0.000	1	113.9080	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>}	114.5870	1.238	3	114.5870	1.532	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|Br<1>,1|C<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	114.8150	0.000	1	114.8150	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])2{1|C<2>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.4540	0.000	1	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,1|C<4>,1|H<1>,3|C<3>}	114.0440	0.000	1	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.9332	1.312	6	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])2{2|C<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|O<2>,3|C<3>}	114.4000	0.000	1	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|F<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|C<2>,1|F<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>}	116.1950	0.000	1	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])2{1|S<2>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.3310	0.000	1	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|C<2>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>}	116.5695	0.900	4	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|C<4>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	115.8750	0.829	5	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|O<2>,4|C<3>}	114.4900	0.000	1	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.1774	0.950	9	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	115.2150	0.000	1	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	113.7660	0.000	1	115.3045	1.201	32	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,3|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.4230	0.000	1	114.4230	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|C<4>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	113.8220	0.000	1	113.8220	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.6320	0.000	1	114.6320	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){3|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.3800	0.000	1	114.9675	0.340	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){4|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.5550	0.000	1	114.9675	0.340	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,2|C<4>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|C<4>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>}	115.3690	0.000	1	115.3690	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<2>,2|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|C<2>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.3107	1.163	3	115.1602	0.690	27	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|C<4>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.8335	0.386	4	115.1602	0.690	27	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|F<1>,2|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|F<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.9890	0.000	1	115.1602	0.690	27	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,6|C<3>}	O[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.9937	0.787	15	115.1602	0.690	27	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){3|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	115.0415	1.117	4	115.1602	0.690	27	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Cl<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Cl<1>,2|H<1>,3|C<3>}	115.7100	0.000	1	115.7100	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|Br<1>,1|F<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,2|H<1>,3|C<3>}	117.5090	0.000	1	118.1775	0.312	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|C<2>,1|F<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,2|H<1>,3|C<3>}	118.0980	0.000	1	118.1775	0.312	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|F<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,2|H<1>,3|C<3>}	118.8690	0.000	1	118.1775	0.312	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|F<1>,2|H<1>,3|C<3>}	118.2340	0.000	1	118.1775	0.312	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.4890	0.000	1	116.2870	1.274	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	117.0850	0.000	1	116.2870	1.274	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]C[6a])2{1|H<1>,2|O<2>,7|C<3>}	117.2073	0.341	3	117.2073	0.116	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]O){1|H<1>,4|C<3>}	115.3670	0.000	1	115.3670	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>}	119.2690	0.000	1	119.2690	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]O){3|C<3>,3|H<1>}	114.6800	0.000	1	114.6800	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){3|C<3>,3|H<1>}	114.1110	0.000	1	114.1110	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){3|C<3>,3|H<1>}	114.3300	0.000	1	114.3300	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.5302	0.405	4	116.7027	0.797	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	117.3620	0.000	1	116.7027	0.797	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.1860	0.861	3	116.7027	0.797	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	117.2470	0.000	1	116.7027	0.797	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	117.5445	1.009	2	116.7027	0.797	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.5732	1.205	5	116.7027	0.797	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){3|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.3740	0.000	1	115.3740	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	117.0145	1.269	2	116.9143	0.836	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,4|C<3>}	116.7140	0.000	1	116.9143	0.836	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5a]C[6a])2{1|H<1>,2|O<2>,7|C<3>}	116.1470	0.533	3	116.1470	0.284	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	117.9280	0.000	1	118.0525	0.031	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	118.1770	0.000	1	118.0525	0.031	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,4|C<3>}	120.3210	0.000	1	119.4720	1.442	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	118.6230	0.000	1	119.4720	1.442	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|N<2>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,4|C<3>}	117.4985	1.549	2	117.4985	2.400	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<2>,3|C<3>}	117.8190	0.000	1	117.0075	0.232	8	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	116.7995	0.131	2	117.0075	0.232	8	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,4|C<3>}	116.7210	0.000	1	117.0075	0.232	8	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,5|C<3>}	116.9420	0.000	1	117.0075	0.232	8	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	117.6850	0.000	1	117.0075	0.232	8	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.6470	0.239	2	117.0075	0.232	8	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]O)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,2|H<1>,2|O<2>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]O)2{1|H<1>,5|C<3>}	116.9613	1.052	6	116.9613	1.106	6	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]N[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|N<2>,4|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]O[5a])(C[6a]N[6a]H)2{1|H<1>,3|C<3>}	118.7525	1.860	2	118.7525	3.461	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	115.9330	1.194	2	116.1610	0.868	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.6170	0.000	1	116.1610	0.868	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	117.8350	0.000	1	117.8350	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,1|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H){3|C<3>,3|H<1>}	114.6400	0.000	1	114.6400	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>}	112.9945	0.022	2	112.9945	0.000	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]I)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|I<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]I){3|C<3>,3|H<1>}	113.6150	0.000	1	113.6150	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,3|H<1>}	114.7390	0.160	2	114.7390	0.026	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|Br<1>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.8917	0.988	3	117.1724	0.795	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|F<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	117.4880	0.000	1	117.1724	0.795	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.5370	0.000	1	117.1724	0.795	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	116.4730	0.615	2	117.1724	0.795	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	117.8743	1.732	3	117.1724	0.795	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>}	117.2482	0.271	6	117.1724	0.795	16	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|Br<1>,1|I<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|I<1>,2|H<1>,3|C<3>}	114.4130	0.000	2	114.4130	0.000	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|N<3>,3|C<3>}	114.0940	0.000	1	114.2310	0.038	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	114.3680	0.000	1	114.2310	0.038	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.7320	0.000	1	115.5562	0.373	11	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	115.5000	0.252	2	115.5562	0.373	11	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	115.0740	0.000	1	115.5562	0.373	11	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	115.6160	0.749	7	115.5562	0.373	11	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]Br)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	116.7290	0.000	1	116.7290	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.6130	0.000	1	115.6130	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|O<2>,2|H<1>,3|C<3>}	117.7400	0.000	1	117.7400	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<4>,2|H<1>,3|C<3>}	115.3530	0.000	1	114.8094	0.236	5	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|S<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<4>,2|H<1>,3|C<3>}	114.7090	0.000	1	114.8094	0.236	5	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	114.6617	0.535	3	114.8094	0.236	5	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])2{1|S<2>,5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	115.2740	0.000	1	115.4957	0.602	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])2	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])2{1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|S<2>,2|H<1>,3|C<3>}	115.6065	1.063	2	115.4957	0.602	3	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	116.3231	0.966	12	116.3231	0.933	12	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	116.2124	1.093	7	116.2835	1.065	8	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,5|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	116.7810	0.000	1	116.2835	1.065	8	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){3|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	114.7905	1.778	2	114.7905	3.163	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.2190	0.000	1	115.2190	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	115.8740	0.000	1	115.8740	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(O[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S){3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.5370	0.000	1	115.5370	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]2)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]2)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	117.1440	0.000	1	117.1440	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|Br<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,1|N<2>,2|C<3>,2|H<1>}	117.0610	0.000	1	117.0610	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O){1|Br<1>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|Br<1>,1|N<3>,2|C<3>,2|H<1>}	115.5040	2.191	2	115.5040	4.799	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<2>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,1|N<2>,2|C<3>,2|H<1>}	117.0950	0.000	1	117.9060	4.045	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	118.5840	3.203	2	117.9060	4.045	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{2|Cl<1>,1|N<2>,3|C<3>}	117.3610	0.000	1	117.9060	4.045	4	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	116.5410	0.000	1	115.9405	0.721	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.3400	0.000	1	115.9405	0.721	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6]){1|C<4>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	121.5040	0.000	1	121.5040	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]O)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>}	118.5140	0.000	1	118.5140	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	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>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O){1|C<4>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>}	115.4020	0.000	1	115.4020	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	119.1695	0.697	2	119.1695	0.485	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|N<2>,2|C<3>,2|H<1>}	117.6190	0.000	1	117.6190	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	117.6665	0.728	10	117.6665	0.530	10	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	117.8630	0.000	1	117.8630	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6]){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	117.8975	1.054	2	117.8975	1.112	2	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,1|N<2>,3|C<3>}	116.7160	0.000	1	116.7160	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>}	117.8600	0.000	1	117.8600	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<3>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	117.4730	0.000	1	117.4730	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|N<3>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	115.6270	0.000	1	115.6270	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]N[5])(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]N[5a]N[5])(C[6a]C[6a]2)(O[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|N<3>,2|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|N<3>,1|O<2>,2|C<3>}	117.0810	0.000	1	117.0810	0.000	1	116.0064	2.207	285	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|O<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>}	115.0740	0.000	1	115.0740	0.000	1	115.0740	0.000	1	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]O[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]O[5a])(C[6a]C[6a]H){1|O<2>,3|H<1>,4|C<3>}	113.7650	0.000	1	113.7650	0.000	1	113.7650	0.000	1	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]O[5a])(C[6a]C[6a,6a]O)	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>}	O[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]O[5a])(C[6a]C[6a,6a]O){1|H<1>,7|C<3>}	116.9960	0.000	1	116.9960	0.000	1	117.6185	0.775	2	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(O[5a]C[5a,6a])	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]O[5a])(C[6a]C[6a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(O[5a]C[5a,6a]){1|H<1>,5|C<3>}	O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]O[5a])(C[6a]C[6a]H){1|C<2>,2|H<1>,5|C<3>}	118.2410	0.000	1	118.2410	0.000	1	117.6185	0.775	2	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(N[6a]N[6a]H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(N[6a]N[6a]H){2|H<1>,5|C<3>}	116.7755	0.274	2	116.7755	0.075	2	116.7755	0.075	2	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]O[5a])	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]O[5a]){2|H<1>,8|C<3>}	114.2713	0.352	4	114.2713	0.124	4	115.9894	8.247	10	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]O[5a])	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]O[5a]){2|H<1>,8|C<3>}	115.7615	1.364	4	117.1348	10.834	6	115.9894	8.247	10	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a])	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]O[5a])	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,4|C<3>}	O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5a]C[5a]O[5a]){3|H<1>,7|C<3>}	119.8815	5.095	2	117.1348	10.834	6	115.9894	8.247	10	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139
727	537	643	0:SP2_SP2_SP2	C[5a]	O[5a]	C[6a]	3:3:2:	3:3:	3:3:3:	N[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[6a]C[6a]2)(O[5a]C[5a])	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2	C[5a](N[5a]C[5a]Pd)(C[6a]C[6a]2)(O[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	O[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){1|Pd<4>,3|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|Pd<4>,2|H<1>,3|C<3>}	115.5505	0.060	2	115.5505	0.004	2	115.5505	0.004	2	115.9378	2.354	330	116.8797	4.433	1186	122.5783	23.796	3139