727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a,6]	S	3:3:4:	3:4:3:	3:3:1:1:	N[5a,6]-3:C[5a]-3:S-4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S){2|H<1>,3|C<3>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)2	126.6910	0.000	1	126.6910	0.000	1	126.6910	0.000	1	126.6910	0.000	1	126.6910	0.000	1	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	N[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]OO){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)2	121.9880	0.239	2	121.9880	0.057	2	121.9880	0.057	2	122.8867	2.451	3	122.8867	2.451	3	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	S	3:3:4:	3:3:3:	3:3:1:1:	N[5a,6a]-3:C[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SNOO){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|S<3>,2|H<1>}	S(C[5a]N[5a,6a]C[5a])(NHH)(O)2	124.6840	0.000	1	124.6840	0.000	1	124.6840	0.000	1	122.8867	2.451	3	122.8867	2.451	3	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(BC[5]HH)(O)2	132.4660	0.000	1	132.4660	0.000	1	132.4660	0.000	1	127.9585	3.333	12	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|C<4>}	S(C[5a]N[5a]2)(CCHH)(O)2	128.9090	0.000	1	127.7889	1.330	9	127.5859	1.594	10	127.9585	3.333	12	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CCHH)(O)2	127.6489	1.148	8	127.7889	1.330	9	127.5859	1.594	10	127.9585	3.333	12	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CC[5]HH)(O)2	125.7590	0.000	1	125.7590	0.000	1	127.5859	1.594	10	127.9585	3.333	12	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:4:	3:3:2:	3:4:1:1:	N[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	127.1770	0.000	1	127.1770	0.000	1	127.1770	0.000	1	127.9585	3.333	12	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:2:4:	3:2:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3)	S(C[5a]C[5a]N[5a])(NH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(NH)(O)2	119.1540	0.000	1	119.1540	0.000	1	119.1540	0.000	1	119.1540	0.000	1	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(SNOO)	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3)	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(SNOO){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(NCH)(O)2	123.5847	0.732	3	123.5847	0.536	3	123.7722	0.585	5	123.5760	0.699	6	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3)	S(C[5a]C[5a]N[5a])(NCH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(NCH)(O)2	124.7620	0.000	1	124.7620	0.000	1	123.7722	0.585	5	123.5760	0.699	6	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO)	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3)	S(C[5a]C[5a]N[5a])(NHH)(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SNOO){1|H<1>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(NHH)(O)2	123.3450	0.000	1	123.3450	0.000	1	123.7722	0.585	5	123.5760	0.699	6	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:2:4:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO)	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3)	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SN[5a]OO){1|H<1>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)2	122.5950	0.000	1	122.5950	0.000	1	122.5950	0.000	1	123.5760	0.699	6	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a,6]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO)	N[5a](C[5a]C[5a,6]H)(C[5a]C[5a,6]S)(H)	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a]C[5a,6]H)(C[5a]C[5a,6]S)(H){1|C<4>,1|N<3>}	S(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)2	116.6230	0.000	1	116.6230	0.000	1	116.6230	0.000	1	119.9594	3.286	7	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO){1|C<3>,1|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S)(H){1|H<1>,1|S<4>,2|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	121.3120	0.000	1	121.3120	0.000	1	121.3120	0.000	1	119.9594	3.286	7	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO){2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(H){1|O<1>,1|S<2>,2|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	119.5140	0.000	1	119.5140	0.000	1	119.5140	0.000	1	119.9594	3.286	7	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,1|N<3>,2|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	119.8750	0.000	2	119.8750	0.000	2	119.8750	0.000	2	119.9594	3.286	7	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(H){1|C<4>,1|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	122.5170	0.000	1	122.5170	0.000	1	121.2585	3.168	2	119.9594	3.286	7	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:3:1:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|S<2>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	120.0000	0.000	1	120.0000	0.000	1	121.2585	3.168	2	119.9594	3.286	7	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:3:1:	3:4:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(CH3)(O)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(CH3)(O)2	117.4280	0.018	2	117.4280	0.000	2	117.4280	0.000	2	117.4280	0.000	2	123.8353	17.298	29	123.8356	15.628	33
727	813	952	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:4:	3:3:4:	3:3:1:1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CH3)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|C<4>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CH3){1|N<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)2	120.5390	0.000	1	120.5390	0.000	1	120.5390	0.000	1	120.5390	0.000	1	123.8353	17.298	29	123.8356	15.628	33
727	813	955	0:SP2_SP2_SP3	C[5,5a]	N[5a]	P[5]	3:4:3:	3:3:4:	3:3:3:1:	C[5,5a]-3:P[5]-4:N[5a]-3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:O-1:	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5])(CH3)	P[5](C[5,5a]C[5,5a]N[5a])2(C[6a]C[6a]2)(O)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(N[5a]C[5a,6a]C){1|N<3>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5])(CH3){1|H<1>,1|O<1>,5|C<3>}	P[5](C[5,5a]C[5,5a]N[5a])2(C[6a]C[6a]2)(O){2|C<4>,2|H<1>,6|C<3>}	135.4650	0.651	2	135.4650	0.423	2	135.4650	0.423	2	135.4650	0.423	2	135.4650	0.423	2	135.4650	0.423	2
727	813	955	5:SP2_SP2_SP3	C[5,5a]	N[5,5,5a]	P[5]	3:3:4:	3:3:5:	3:3:4:4:	N[5,5,5a]-3:C[5a]-3:P[5]-4:	C[5,5a]-3:C[5,5a]-3:In[5,5]-5:	C[5,5a]-3:N[5]-3:C-4:C-4:	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5a]C[5a]H)(P[5]N[5]CC)	N[5,5,5a](C[5,5a]C[5a]P[5])2(In[5,5]N[5]2Cl2)	P[5](C[5,5a]N[5,5,5a]C[5a])(N[5]In[5,5]C[6a])(CCCH)2	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5a]C[5a]H)(P[5]N[5]CC){2|Cl<1>,1|C<3>,1|H<1>,1|N<3>,1|P<4>}	N[5,5,5a](C[5,5a]C[5a]P[5])2(In[5,5]N[5]2Cl2){2|C<3>,2|H<1>,4|C<4>}	P[5](C[5,5a]N[5,5,5a]C[5a])(N[5]In[5,5]C[6a])(CCCH)2{2|Cl<1>,1|H<1>,1|N<3>,4|C<3>}	114.7596	0.416	5	114.7596	0.173	5	114.7596	0.173	5	114.7596	0.173	5	114.7596	0.173	5	112.9787	10.173	7
727	813	955	5:SP2_SP2_SP3	C[5,5a]	N[5,5a]	P[5]	3:3:4:	3:4:2:	3:3:3:3:	N[5,5a]-3:C[5a]-3:P[5]-4:	C[5,5a]-3:B[5]-4:N[5a]-2:	C[5,5a]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]B[5])(C[5a]C[6a]N[5a])(P[5]C[6a]2N[5])	N[5,5a](C[5,5a]C[5a]P[5])(B[5]C[6a]2N[5])(N[5a]N[5a])	P[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)2(N[5]B[5]H)	C[5,5a](N[5,5a]N[5a]B[5])(C[5a]C[6a]N[5a])(P[5]C[6a]2N[5]){1|H<1>,8|C<3>}	N[5,5a](C[5,5a]C[5a]P[5])(B[5]C[6a]2N[5])(N[5a]N[5a]){1|H<1>,7|C<3>}	P[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)2(N[5]B[5]H){2|N<2>,4|H<1>,7|C<3>}	106.9700	0.000	1	106.9700	0.000	1	106.9700	0.000	1	106.9700	0.000	1	108.5265	4.845	2	112.9787	10.173	7
727	813	955	5:SP2_SP2_SP3	C[5,5a]	N[5,5a]	P[5]	3:4:2:	3:3:3:	3:3:4:1:	N[5,5a]-3:P[5]-4:N[5a]-2:	C[5,6a]-3: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[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[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[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]P[5])(C[5a]C[5a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	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>}	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	108.5265	4.845	2	112.9787	10.173	7
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5,5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5,5a]-3:N[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:N[5]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<3>}	N(C[5a]N[5,5a]N[5a])(H)2	126.9240	0.683	2	126.5127	1.021	4	126.5127	1.021	4	126.5127	1.021	4	125.7524	3.656	5	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5,5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5,5a]-3:N[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:N[5]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	N(C[5a]N[5,5a]N[5a])(H)2	126.1015	1.385	2	126.5127	1.021	4	126.5127	1.021	4	126.5127	1.021	4	125.7524	3.656	5	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5,5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:N[5,5a]-3:N-3:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH)	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N)	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH){1|C<4>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N){2|C<4>,3|C<3>}	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	122.7110	0.000	1	122.7110	0.000	1	122.7110	0.000	1	122.7110	0.000	1	125.7524	3.656	5	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-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,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[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|H<1>,1|N<2>}	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<3>}	N(C[5a]N[5a,5a]N[5a])(H)2	123.2910	0.000	1	123.2910	0.000	1	123.2910	0.000	1	123.2910	0.000	1	121.5781	0.878	8	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)(C[5a]C[5a]N){2|H<1>,2|N<3>}	N(C[5a]N[5a,5a]C[5a])(O)2	120.9030	0.700	2	120.8167	0.267	3	121.3334	0.465	7	121.3334	0.465	7	121.5781	0.878	8	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)(C[5a]C[5a]N)	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|H<1>}	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)(C[5a]C[5a]N){4|H<1>}	N(C[5a]N[5a,5a]C[5a])(O)2	120.6440	0.000	1	120.8167	0.267	3	121.3334	0.465	7	121.3334	0.465	7	121.5781	0.878	8	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]N)2	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]N)2{1|N<3>,3|H<1>}	N(C[5a]N[5a,5a]C[5a])(O)2	121.3620	0.092	2	121.7210	0.285	4	121.3334	0.465	7	121.3334	0.465	7	121.5781	0.878	8	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a,5a]-3:C[5a]-3:N-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]N)2	N(C[5a]N[5a,5a]C[5a])(O)2	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|N<3>}	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]N)2{1|N<3>,3|H<1>}	N(C[5a]N[5a,5a]C[5a])(O)2	122.0800	0.574	2	121.7210	0.285	4	121.3334	0.465	7	121.3334	0.465	7	121.5781	0.878	8	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:2:3:	3:3:2:	3:1:1:	N[5a,6]-3:N[5a]-2:N-3:	C[5a,6]-3:C[5a]-3:N[6]-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,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[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,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){2|N<3>}	N(C[5a]N[5a,6]N[5a])(O)2	124.9860	0.000	1	124.9860	0.000	1	124.9860	0.000	1	124.9860	0.000	1	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]H)	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H){2|C<3>,2|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]H){1|C<3>,4|H<1>}	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	120.7770	0.000	1	120.7770	0.000	1	120.7770	0.000	1	120.7770	0.000	1	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:N[5a,6]-3:N-3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(NC[6a]H)	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]N)(B[6]N[5a,6]FF)	N(C[5a]C[5a,6a]N[5a,6])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(NC[6a]H){1|N<3>,3|C<3>,3|F<1>}	N[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]N)(B[6]N[5a,6]FF){1|H<1>,4|C<3>}	N(C[5a]C[5a,6a]N[5a,6])(C[6a]C[6a]2)(H)	121.9080	0.000	1	121.9080	0.000	1	121.9080	0.000	1	121.9080	0.000	1	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	3:4:3:	3:1:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	N(C[5a]N[5a,6]C[5a])(H)2	124.3080	0.013	2	124.3080	0.000	2	124.3080	0.000	2	124.0887	0.144	3	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	3:4:3:	3:1:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	N(C[5a]N[5a,6]C[5a])(O)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	N(C[5a]N[5a,6]C[5a])(O)2	123.6500	0.000	1	123.6500	0.000	1	123.6500	0.000	1	124.0887	0.144	3	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|Br<1>,3|C<3>}	N(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)	122.0580	0.000	1	122.0580	0.000	1	122.0580	0.000	1	122.0580	0.000	1	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	3:4:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]N)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]N){2|Br<1>,1|C<3>,1|H<1>,1|N<3>}	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	120.8860	0.000	1	120.8860	0.000	1	122.9110	1.432	5	122.9110	1.432	5	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	3:4:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	123.4172	0.449	4	123.4172	0.201	4	122.9110	1.432	5	122.9110	1.432	5	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	3:4:3:	3:4:4:	N[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-4:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N)	N(C[5a]N[5a,6]C[5a])(CH3)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	N(C[5a]N[5a,6]C[5a])(CH3)2	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	127.5280	0.000	1	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N	3:3:3:	4:3:3:	3:1:1:	N[5a,6]-3:C[5a]-3:N-3:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(NHH)	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]N)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(NHH){1|C<4>,1|N<3>,3|C<3>}	N[5a,6](B[6]N[5a,6]C[6a]2)(C[5a,6]C[5a]C[6])(C[5a]C[5a]N){1|H<1>,2|C<4>,6|C<3>}	N(C[5a]N[5a,6]C[5a])(H)2	123.8780	0.000	1	123.8780	0.000	1	123.8780	0.000	1	123.8780	0.000	1	123.4254	3.025	14	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:N[6a]-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,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[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,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|N<2>,1|N<3>}	N(C[5a]N[5a,6a]N[5a])(H)2	124.6290	0.000	1	124.6157	0.762	3	124.6157	0.762	3	124.6157	0.762	3	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:N[6a]-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,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[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,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|N<2>,1|O<1>}	N(C[5a]N[5a,6a]N[5a])(H)2	125.4820	0.000	1	124.6157	0.762	3	124.6157	0.762	3	124.6157	0.762	3	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:N[6a]-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,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[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,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){2|N<2>}	N(C[5a]N[5a,6a]N[5a])(H)2	123.7360	0.000	1	124.6157	0.762	3	124.6157	0.762	3	124.6157	0.762	3	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:2:3:	3:3:2:	3:4:1:	N[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a])	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,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a]){2|C<3>,2|C<4>}	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	120.9410	0.000	1	120.9410	0.000	1	121.0470	0.022	2	121.0470	0.022	2	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:2:3:	3:3:2:	3:4:1:	N[5a,6a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(NCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a])	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,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(N[6a]C[6a]){2|C<3>,2|C<4>}	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	121.1530	0.000	1	121.1530	0.000	1	121.0470	0.022	2	121.0470	0.022	2	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]H)	N(C[5a]N[5a,6a]C[5a])(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]H){1|C<3>,1|I<1>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(O)2	123.2470	0.000	1	123.2470	0.000	1	122.5930	0.855	2	122.5930	0.855	2	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(O)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NOO){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]N[5a,6a]C[5a])(O)2	121.9390	0.000	1	121.9390	0.000	1	122.5930	0.855	2	122.5930	0.855	2	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(CCO)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(CCO)(H)	120.5450	0.000	1	120.5450	0.000	1	120.5450	0.000	1	120.5450	0.000	1	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]O)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C){1|O<2>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]O){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CCO)	120.4290	0.000	1	120.4290	0.000	1	120.4290	0.000	1	120.3660	0.008	2	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]2)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]2){2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,4|H<1>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)2	120.3030	0.000	1	120.3030	0.000	1	120.3030	0.000	1	120.3660	0.008	2	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:3:4:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CHHO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CHHO)	120.6535	0.344	2	120.6535	0.119	2	120.9382	0.315	4	120.9382	0.315	4	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:3:4:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6a]C){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	121.2230	0.709	2	121.2230	0.502	2	120.9382	0.315	4	120.9382	0.315	4	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	121.0900	0.000	1	119.7580	3.548	2	120.9783	6.242	3	120.9497	4.165	4	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	118.4260	0.000	1	119.7580	3.548	2	120.9783	6.242	3	120.9497	4.165	4	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,1|N<2>,3|C<3>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,2|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	123.4190	0.000	1	123.4190	0.000	1	120.9783	6.242	3	120.9497	4.165	4	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(NCH){5|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N){1|H<1>,1|N<2>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	120.8640	0.000	1	120.8640	0.000	1	120.8640	0.000	1	120.9497	4.165	4	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:4:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:S-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NSS){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(SC[6a]OO)2	120.7220	0.115	2	120.7220	0.013	2	120.7220	0.013	2	120.7220	0.013	2	121.5700	2.887	20	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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]N)(N[5a]C[5a])(H){1|C<3>}	N(C[5a]N[5a]2)(H)2	123.6022	0.800	5	124.4510	1.937	15	124.5234	1.892	16	124.5234	1.892	16	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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]N)(N[5a]C[5a])(H){1|C<4>}	N(C[5a]N[5a]2)(H)2	124.3252	0.497	4	124.4510	1.937	15	124.5234	1.892	16	124.5234	1.892	16	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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]N)(N[5a]C[5a])(H){1|H<1>}	N(C[5a]N[5a]2)(H)2	127.3090	0.000	1	124.4510	1.937	15	124.5234	1.892	16	124.5234	1.892	16	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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)(N[5a]C[5a])(H){1|N<3>}	N(C[5a]N[5a]2)(H)2	126.0245	1.962	2	124.4510	1.937	15	124.5234	1.892	16	124.5234	1.892	16	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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)(N[5a]C[5a])(H){1|S<2>}	N(C[5a]N[5a]2)(H)2	124.0317	1.153	3	124.4510	1.937	15	124.5234	1.892	16	124.5234	1.892	16	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(H)2	125.6090	0.000	1	125.6090	0.000	1	124.5234	1.892	16	124.5234	1.892	16	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:2:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(NC)(H)	126.5620	0.000	1	126.5620	0.000	1	126.0750	0.474	2	126.0750	0.474	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:2:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(NC[6])(H)	125.5880	0.000	1	125.5880	0.000	1	126.0750	0.474	2	126.0750	0.474	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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)(N[5a]C[5a])(H){1|N<3>}	N(C[5a]N[5a]2)(CCO)(H)	126.3120	0.544	2	126.3120	0.296	2	126.4182	1.105	6	125.1066	4.432	18	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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]N)(N[5a]C[5a])(H){1|H<1>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	125.2800	0.000	1	125.3385	0.007	2	126.4182	1.105	6	125.1066	4.432	18	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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)(N[5a]C[5a])(H){1|S<2>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	125.3970	0.000	1	125.3385	0.007	2	126.4182	1.105	6	125.1066	4.432	18	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	N(C[5a]N[5a]2)(CNS)(H)	127.6040	0.231	2	127.6040	0.053	2	126.4182	1.105	6	125.1066	4.432	18	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)2(H)	124.0247	2.194	8	124.0247	4.812	8	124.0247	4.812	8	125.1066	4.432	18	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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)(N[5a]C[5a])(H){1|N<2>}	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	127.3000	0.000	1	127.3000	0.000	1	124.6280	5.419	3	125.1066	4.432	18	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	123.2920	0.358	2	123.2920	0.128	2	124.6280	5.419	3	125.1066	4.432	18	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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]N)(N[5a]C[5a])(H)	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]N)(N[5a]C[5a])(H){1|C<4>}	N(C[5a]N[5a]2)(NOO)(H)	127.3270	0.000	1	127.3270	0.000	1	127.3270	0.000	1	125.1066	4.432	18	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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]N[5a]N)(N[5a]C[5a])(H)	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]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	124.9740	0.000	1	124.9740	0.000	1	124.9740	0.000	1	124.9740	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(CH3)(NHH)	124.9910	0.000	1	124.9910	0.000	1	124.9910	0.000	1	124.9910	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:4:4:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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]N)(N[5a]C[5a])(H)	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]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	N(C[5a]N[5a]2)(CH3)2	123.4640	0.709	4	123.5843	0.348	6	123.5843	0.348	6	123.5843	0.348	6	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:4:4:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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]N)(N[5a]C[5a])(H)	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]N)(N[5a]C[5a])(H){1|C<4>}	N(C[5a]N[5a]2)(CH3)2	123.8250	0.243	2	123.5843	0.348	6	123.5843	0.348	6	123.5843	0.348	6	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-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])(NC)	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])(NC)	N(C[5a]N[5a]2)(H)2	124.7700	0.001	2	124.7700	0.000	2	124.7700	0.000	2	124.7700	0.000	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-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])(NC)	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])(NC)	N(C[5a]N[5a]2)(CCC)(H)	128.3020	0.000	1	128.3020	0.000	1	128.3020	0.000	1	128.3020	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-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)(N[5a]C[5a])(CCO)	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)(N[5a]C[5a])(CCO){1|N<3>}	N(C[5a]N[5a]2)(H)2	124.9710	0.000	1	124.9710	0.000	1	125.0060	0.002	2	124.1138	0.424	13	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-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)(N[5a]C[5a])(CC[6a]O)	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]N)(N[5a]C[5a])(CC[6a]O){1|C<4>}	N(C[5a]N[5a]2)(H)2	125.0410	0.000	1	125.0410	0.000	1	125.0060	0.002	2	124.1138	0.424	13	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(C[5]C[5]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)(N[5a]C[5a])(C[5]C[5]2){2|N<2>,3|N<3>}	N(C[5a]N[5a]2)(H)2	124.1010	0.000	1	124.1010	0.000	1	123.9647	0.026	3	124.1138	0.424	13	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(C[5]N[5]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)(N[5a]C[5a])(C[5]N[5]2){1|N<3>,2|N<2>}	N(C[5a]N[5a]2)(H)2	123.8965	0.156	2	123.8965	0.024	2	123.9647	0.026	3	124.1138	0.424	13	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	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])(NCH)	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])(NCH)	N(C[5a]N[5a]2)(H)2	123.5770	0.000	1	123.5770	0.000	1	123.5770	0.000	1	124.1138	0.424	13	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-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)(N[5a]C[5a])(NHH)	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)(N[5a]C[5a])(NHH){1|N<3>}	N(C[5a]N[5a]2)(O)2	123.9996	0.707	7	123.9996	0.499	7	123.9996	0.499	7	124.1138	0.424	13	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHN)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(C[5]N[5]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)(N[5a]C[5a])(C[5]N[5]2){1|N<3>,2|N<2>}	N(C[5a]N[5a]2)(NC[5a]H)(H)	123.0128	0.460	4	123.0128	0.211	4	123.0128	0.211	4	122.7800	0.429	5	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	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])(NCC)	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])(NCC)	N(C[5a]N[5a]2)(CCO)(H)	121.8490	0.000	1	121.8490	0.000	1	121.8490	0.000	1	122.7800	0.429	5	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:B-4:	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)(N[5a]C[5a])(BN[5a]HH)	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)(N[5a]C[5a])(BN[5a]HH){1|N<3>}	N(C[5a]N[5a]2)(O)2	123.6342	0.416	6	123.6342	0.173	6	123.6342	0.173	6	124.6642	0.736	19	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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)(N[5a]C[5a])(CC[5]HH)	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)(N[5a]C[5a])(CC[5]HH){1|N<3>}	N(C[5a]N[5a]2)(H)2	125.5670	0.000	1	125.5670	0.000	1	125.2050	0.270	9	124.6642	0.736	19	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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)(N[5a]C[5a])(CHHN)	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)(N[5a]C[5a])(CHHN){1|N<3>}	N(C[5a]N[5a]2)(H)2	124.7500	0.000	1	124.7500	0.000	1	125.2050	0.270	9	124.6642	0.736	19	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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])(CCHH)	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])(CCHH)	N(C[5a]N[5a]2)(H)2	125.0752	0.439	6	125.0752	0.192	6	125.2050	0.270	9	124.6642	0.736	19	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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])(CC[5a]HH)	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])(CC[5a]HH)	N(C[5a]N[5a]2)(H)2	126.0770	0.000	1	126.0770	0.000	1	125.2050	0.270	9	124.6642	0.736	19	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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)(N[5a]C[5a])(CCCH)	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)(N[5a]C[5a])(CCCH){1|N<3>}	N(C[5a]N[5a]2)(O)2	125.2835	0.162	2	125.2835	0.026	2	124.9350	0.377	3	124.6642	0.736	19	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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)(N[5a]C[5a])(CHHN)	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)(N[5a]C[5a])(CHHN){1|N<3>}	N(C[5a]N[5a]2)(O)2	124.2380	0.000	1	124.2380	0.000	1	124.9350	0.377	3	124.6642	0.736	19	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:S-4:	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]N)(N[5a]C[5a])(SC[6a]OO)	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]N)(N[5a]C[5a])(SC[6a]OO){1|H<1>}	N(C[5a]N[5a]2)(H)2	125.1650	0.000	1	125.1650	0.000	1	125.1650	0.000	1	124.6642	0.736	19	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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)(N[5a]C[5a])(CN3)	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)(N[5a]C[5a])(CN3){1|N<3>}	N(C[5a]N[5a]2)(NOO)(H)	116.0110	0.000	1	116.0110	0.000	1	116.0110	0.000	1	116.0110	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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])(CH3)	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])(CH3)	N(C[5a]N[5a]2)(CH3)(H)	124.6750	0.000	1	124.6750	0.000	1	124.6750	0.000	1	124.6750	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:4:2:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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])(CCHH)	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])(CCHH)	N(C[5a]N[5a]2)(CH3)(NN)	127.9500	0.769	2	127.9500	0.592	2	127.9500	0.592	2	127.9500	0.592	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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])(CCCH)	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])(CCCH)	N(C[5a]N[5a]2)(CCCH)(NOO)	123.5840	0.000	1	123.5840	0.000	1	123.5840	0.000	1	123.5840	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|C<3>}	N(C[5a]N[5a]2)(H)2	120.9470	0.000	1	122.3997	1.613	3	123.2780	3.941	5	123.0017	1.384	14	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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)(H)	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)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]N[5a]2)(H)2	123.1260	0.246	2	122.3997	1.613	3	123.2780	3.941	5	123.0017	1.384	14	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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]C)(C[5a]N[5a]N)(H)	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]C)(C[5a]N[5a]N)(H)	N(C[5a]N[5a]2)(H)2	126.4330	0.000	1	126.4330	0.000	1	123.2780	3.941	5	123.0017	1.384	14	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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)(C[5a]O[5a]O)(H)	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)(C[5a]O[5a]O)(H)	N(C[5a]N[5a]2)(H)2	122.7580	0.000	1	122.7580	0.000	1	123.2780	3.941	5	123.0017	1.384	14	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>}	N(C[5a]N[5a]2)(O)2	122.2940	0.000	1	122.2940	0.000	1	122.8482	0.204	9	123.0017	1.384	14	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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)(C[5a]N[5a]O)(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)(C[5a]N[5a]O)(H){1|H<1>}	N(C[5a]N[5a]2)(O)2	122.9175	0.428	8	122.9175	0.183	8	122.8482	0.204	9	123.0017	1.384	14	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CCO)(H)	124.0820	0.000	1	124.0820	0.000	1	122.2357	8.888	11	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC[5]O)(H)	123.7040	0.682	2	123.7040	0.465	2	122.2357	8.888	11	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC[5a]O)(H)	116.8845	0.470	2	116.8845	0.221	2	122.2357	8.888	11	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC[6a]O)(H)	123.6950	0.918	4	123.6950	0.842	4	122.2357	8.888	11	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CNN)(H)	119.8120	0.000	1	119.8120	0.000	1	122.2357	8.888	11	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(COO)(H)	124.7420	0.000	1	124.7420	0.000	1	122.2357	8.888	11	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	120.8400	0.000	1	120.8400	0.000	1	122.6040	2.394	3	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6a]N[6a]2)(H)	123.4860	0.348	2	123.4860	0.121	2	122.6040	2.394	3	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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)(H)	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]H)(C[5a]N[5a]N)(H){1|C<4>}	N(C[5a]N[5a]2)(CNO)(H)	120.6755	0.507	2	123.6910	5.509	6	123.6910	5.509	6	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>}	N(C[5a]N[5a]2)(CNO)(H)	125.1988	0.056	4	123.6910	5.509	6	123.6910	5.509	6	122.7275	6.815	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CCHH)(H)	122.0230	0.000	1	122.0230	0.000	1	121.9160	0.023	2	121.9160	0.023	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC[6a]HH)(H)	121.8090	0.000	1	121.8090	0.000	1	121.9160	0.023	2	121.9160	0.023	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:4:2:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CH3)(NC)	121.0287	0.542	7	121.0287	0.293	7	121.0287	0.293	7	121.0287	0.293	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CCHH)(COO)	124.1080	0.000	1	124.1080	0.000	1	123.2877	0.532	3	123.2877	0.532	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC[5]HH)(COO)	122.8775	0.234	2	122.8775	0.055	2	123.2877	0.532	3	123.2877	0.532	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NN)	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]C[5a]N[5a])(C[5a]N[5a]N)(NN){1|C<3>,1|N<2>}	N(C[5a]N[5a]2)(H)2	122.9330	0.000	1	122.9330	0.000	1	122.9330	0.000	1	124.7899	1.035	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-2:	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]H)(C[5a]N[5a]N)(NN)	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]H)(C[5a]N[5a]N)(NN){1|N<3>}	N(C[5a]N[5a]2)(O)2	123.8360	0.000	1	123.8360	0.000	1	123.8360	0.000	1	124.7899	1.035	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	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]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|N<2>,2|N<3>}	N(C[5a]N[5a]2)(H)2	125.3960	0.000	1	125.3960	0.000	1	125.3960	0.000	1	124.7899	1.035	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	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)(C[6a]C[6a]2)(N[5a]C[5a])	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)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(H)2	123.7620	0.000	1	123.7620	0.000	1	125.1134	0.671	5	124.7899	1.035	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	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)(C[6a]N[6a]2)(N[5a]C[5a])	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)(C[6a]N[6a]2)(N[5a]C[5a]){3|N<2>}	N(C[5a]N[5a]2)(H)2	125.0210	0.000	1	125.0210	0.000	1	125.1134	0.671	5	124.7899	1.035	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cl<1>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	125.8110	0.000	1	125.5947	0.077	3	125.1134	0.671	5	124.7899	1.035	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(H)2	125.4865	0.289	2	125.5947	0.077	3	125.1134	0.671	5	124.7899	1.035	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[6a]-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[6a]C[6a,6a]C[6a])(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[6a]C[6a,6a]C[6a])(C[5a]N[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	N(C[5a]N[5a]2)(H)2	125.3770	0.000	1	125.3770	0.000	1	125.3770	0.000	1	124.7899	1.035	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:N-2:	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)(NC)	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)(NC){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CCO)(H)	122.9820	0.000	1	122.9820	0.000	1	122.9820	0.000	1	122.6523	1.572	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-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]H)(C[5a]N[5a]N)(NC)	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]H)(C[5a]N[5a]N)(NC)	N(C[5a]N[5a]2)(CCS)(H)	125.1400	0.000	1	125.1400	0.000	1	125.1400	0.000	1	122.6523	1.572	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	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]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	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]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	121.8710	0.000	2	121.8710	0.000	2	122.2499	0.858	7	122.6523	1.572	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cl<1>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	123.0350	0.000	1	122.4014	1.186	5	122.2499	0.858	7	122.6523	1.572	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	122.2430	1.189	4	122.4014	1.186	5	122.2499	0.858	7	122.6523	1.572	9	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	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]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	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]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	124.1770	0.000	1	124.1770	0.000	1	124.1770	0.000	1	124.1770	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-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]H)(C[5a]N[5a]N)(NC)	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]H)(C[5a]N[5a]N)(NC)	N(C[5a]N[5a]2)(CCHH)(CCO)	123.4933	0.196	3	123.4933	0.038	3	123.4933	0.038	3	123.4933	0.038	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5,5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5,5a]N)(N[5a]N[5,5a])(NHH)	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	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](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	N(C[5a]N[5a]2)(H)2	119.8730	1.004	2	119.8730	1.008	2	119.8730	1.008	2	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,5a]N)(N[5a]N[5a,5a])(NHH)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH)	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](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	N(C[5a]N[5a]2)(H)2	120.3160	0.000	1	120.3160	0.000	1	120.3160	0.000	1	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[6a]-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[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	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[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	N(C[5a]N[5a]2)(H)2	122.0710	0.000	1	122.0710	0.000	1	122.0710	0.000	1	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[6a]-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]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	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]H)(C[5a]N[5a]N)(C[6a]C[6a]2){2|C<3>,3|N<3>}	N(C[5a]N[5a]2)(O)2	121.3955	0.828	2	121.3955	0.686	2	121.3955	0.686	2	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	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]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	N(C[5a]N[5a]2)(H)2	122.4520	1.177	2	122.4520	1.384	2	122.6397	0.472	7	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	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]C)(C[5a]N[5a]N)(NHH)	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]C)(C[5a]N[5a]N)(NHH)	N(C[5a]N[5a]2)(H)2	123.2650	0.000	1	123.2650	0.000	1	122.6397	0.472	7	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	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]C[5])(C[5a]N[5a]N)(NHH)	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]C[5])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(H)2	122.6817	0.648	3	122.6817	0.420	3	122.6397	0.472	7	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	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]H)(C[5a]N[5a]N)(NHH)	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]H)(C[5a]N[5a]N)(NHH)	N(C[5a]N[5a]2)(H)2	122.2640	0.000	1	122.2640	0.000	1	122.6397	0.472	7	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-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]H)(C[5a]N[5a]N)(NCH)	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]H)(C[5a]N[5a]N)(NCH){1|N<3>}	N(C[5a]N[5a]2)(O)2	123.8240	0.000	1	123.8240	0.000	1	123.7950	0.002	2	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-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)(NHH)	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)(NHH){1|N<3>}	N(C[5a]N[5a]2)(O)2	123.7660	0.000	1	123.7660	0.000	1	123.7950	0.002	2	122.0661	1.885	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:2:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	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]H)(C[5a]N[5a]N)(NHH)	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]H)(C[5a]N[5a]N)(NHH)	N(C[5a]N[5a]2)(NC)(H)	121.8890	0.000	1	121.8890	0.000	1	121.8890	0.000	1	121.8890	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-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](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	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](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a]2)(C[6a]C[6a]2)(H)	120.2150	0.000	1	120.2150	0.000	1	120.2150	0.000	1	120.9870	1.192	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-3:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHN)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	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]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(NHH)(H)	121.7590	0.000	1	121.7590	0.000	1	121.7590	0.000	1	120.9870	1.192	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-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)(C[6a]C[6a]2)	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)(C[6a]C[6a]2){1|H<1>,2|C<4>,4|C<3>}	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	119.9180	0.116	2	119.9180	0.013	2	119.9180	0.013	2	120.2787	0.397	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	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]H)(C[5a]N[5a]N)(NHH)	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]H)(C[5a]N[5a]N)(NHH)	N(C[5a]N[5a]2)(NH3)(H)	121.0000	0.000	1	121.0000	0.000	1	121.0000	0.000	1	120.2787	0.397	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	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)(CCHH)	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)(CCHH){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	122.6280	0.010	2	122.6280	0.000	2	122.6280	0.000	2	123.3281	0.706	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:P-4:	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)(PNNO)	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)(PNNO){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	122.5900	0.000	1	122.5900	0.000	1	122.5900	0.000	1	123.3281	0.706	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:S-4:	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)(SC[6a]OO)	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)(SC[6a]OO){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	122.3840	0.274	2	122.3840	0.075	2	122.3840	0.075	2	123.3281	0.706	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	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)(CCHH)	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)(CCHH){1|H<1>}	N(C[5a]N[5a]2)(O)2	123.5781	0.691	7	123.5781	0.477	7	123.7308	0.542	10	123.3281	0.706	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	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)(CHHN)	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]H)(C[5a]N[5a]N)(CHHN){1|N<3>}	N(C[5a]N[5a]2)(O)2	123.0980	0.000	1	123.0980	0.000	1	123.7308	0.542	10	123.3281	0.706	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	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)(C[5a]N[5a]O)(CHHN)	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)(C[5a]N[5a]O)(CHHN){1|C<4>}	N(C[5a]N[5a]2)(O)2	124.6050	0.000	1	124.5815	0.001	2	123.7308	0.542	10	123.3281	0.706	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	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)(C[5a]N[5a]O)(CHHN)	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)(C[5a]N[5a]O)(CHHN){1|H<1>}	N(C[5a]N[5a]2)(O)2	124.5580	0.000	1	124.5815	0.001	2	123.7308	0.542	10	123.3281	0.706	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	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)(CCCH)	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)(CCCH){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CCCH)(H)	120.7680	0.000	1	120.7680	0.000	1	122.1203	1.439	3	122.1203	1.439	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	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)(CCHH)	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]C[6a])(C[5a]N[5a]N)(CCHH){1|O<1>,2|N<3>}	N(C[5a]N[5a]2)(CC[5a]HH)(H)	123.0560	0.000	1	123.0560	0.000	1	122.1203	1.439	3	122.1203	1.439	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	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)(CCHH)	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]C[6a])(C[5a]N[5a]N)(CCHH){1|O<1>,2|N<3>}	N(C[5a]N[5a]2)(CC[6a]HH)(H)	122.5370	0.000	1	122.5370	0.000	1	122.1203	1.439	3	122.1203	1.439	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:4:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6]-4: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)(C[6]C[6]2H)(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)(C[6]C[6]2H)(N[5a]N[5a]){2|C<4>,4|H<1>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	126.0700	0.000	1	126.0700	0.000	1	126.0700	0.000	1	126.0700	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:2:3:	3:4:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5]-4: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]N[6a])(C[5]C[5]O[5]H)(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]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]N){1|F<1>,1|H<1>,2|C<3>,2|C<4>}	N(C[5a]N[5a]2)(O)2	121.5860	0.000	1	121.5860	0.000	1	121.5860	0.000	1	121.5860	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(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]H)(NHH){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])(H)2	122.7590	0.000	1	122.5627	0.169	3	122.5627	0.169	3	124.1558	14.515	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(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]H)(NHH){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])(H)2	122.0900	0.000	1	122.5627	0.169	3	122.5627	0.169	3	124.1558	14.515	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(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]H)(NHH){1|S<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	N(C[5a]C[5a]N[5a])(H)2	122.8390	0.000	1	122.5627	0.169	3	122.5627	0.169	3	124.1558	14.515	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(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]H)(NOO){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	120.4582	0.301	4	120.4582	0.091	4	120.6382	0.230	5	124.1558	14.515	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(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]H)(NOO){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	121.3580	0.000	1	121.3580	0.000	1	120.6382	0.230	5	124.1558	14.515	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:O-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]O)(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]O)(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(O){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.0640	0.000	3	124.0640	0.000	3	124.0640	0.000	3	124.1558	14.515	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	N[5,5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H)	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H){1|N<2>,1|N<3>}	N(C[5a]N[5,5a]N[5a])(H)2	129.8165	1.194	4	129.8165	1.425	4	129.8165	1.425	4	124.1558	14.515	15	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(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]C)(N[5a]N[5a]H)(NCH){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)	124.7350	0.290	2	124.7350	0.084	2	124.1980	0.907	3	124.5935	1.230	4	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(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]H)(NCH){1|C<3>}	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)	123.1240	0.000	1	123.1240	0.000	1	124.1980	0.907	3	124.5935	1.230	4	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(NOO)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(NOO)(H)	125.7800	0.000	1	125.7800	0.000	1	125.7800	0.000	1	124.5935	1.230	4	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CC[6a]O)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CC[6a]O){1|C<4>,1|N<3>}	N(C[5a]C[5a,6]N[5a])(H)2	124.3870	0.000	1	124.3870	0.000	1	124.3870	0.000	1	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|N<3>,1|O<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]N[5a])(H)2	125.0850	0.000	1	125.0850	0.000	1	125.0850	0.000	1	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NOO)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NOO){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]N[5a])(O)2	122.7900	0.000	1	122.7900	0.000	1	122.7900	0.000	1	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|S<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO){1|C<2>,1|S<2>}	N(C[5a]C[5a]N[5a])(H)2	122.9590	0.000	1	122.9590	0.000	1	123.8438	4.574	5	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	124.1060	0.000	1	124.1480	0.004	2	123.8438	4.574	5	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O){1|C<2>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	124.1900	0.000	1	124.1480	0.004	2	123.8438	4.574	5	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]O)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	121.0420	0.000	1	121.0420	0.000	1	123.8438	4.574	5	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CNN)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CNN){2|N<3>}	N(C[5a]C[5a]N[5a])(H)2	126.9220	0.000	1	126.9220	0.000	1	123.8438	4.574	5	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH){2|N<3>}	N(C[5a]C[5a]N[5a])(H)2	123.0290	0.000	1	123.0290	0.000	1	123.3060	0.153	2	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	123.5830	0.000	1	123.5830	0.000	1	123.3060	0.153	2	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NCH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NCH){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.9140	0.000	1	124.9140	0.000	1	124.3657	0.356	4	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.0950	0.000	1	124.0950	0.000	1	124.3657	0.356	4	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]N)(NOO){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(NHH){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	123.6540	0.000	1	123.6540	0.000	1	124.3657	0.356	4	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]N[5a]N)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(NHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.8000	0.000	1	124.8000	0.000	1	124.3657	0.356	4	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(C[5]N[5]2){2|N<2>,2|N<3>}	N(C[5a]C[5a]N[5a])(H)2	123.7023	0.027	3	123.7023	0.001	3	123.7023	0.001	3	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(C[5]C[5]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(C[5]C[5]2){2|N<2>,4|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.4337	0.297	3	124.4337	0.088	3	124.4337	0.088	3	123.9982	1.313	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	118.8990	0.000	1	118.8990	0.000	1	118.8990	0.000	1	118.8990	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a,6]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CH3)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CH3){1|C<3>,1|C<4>}	N(C[5a]C[5a,6]N[5a])(H)2	123.9990	0.711	2	123.7417	0.452	3	123.7417	0.452	3	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a,6]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CH3)	N(C[5a]C[5a,6]N[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,1|N<3>,2|H<1>}	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CH3){2|C<4>}	N(C[5a]C[5a,6]N[5a])(H)2	123.2270	0.000	1	123.7417	0.452	3	123.7417	0.452	3	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]S)(NHH)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(SC[6a]OO)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]S)(NHH){1|C<3>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	N(C[5a]C[5a,6a]N[5a])(H)2	125.6610	0.000	1	125.6610	0.000	1	125.6610	0.000	1	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(NHH){1|C<4>,1|N<2>,1|S<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	123.3980	0.000	1	123.3980	0.000	1	123.0907	2.105	9	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	122.6655	1.049	2	122.8822	0.581	4	123.0907	2.105	9	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.6220	0.000	1	122.8822	0.581	4	123.0907	2.105	9	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	123.5760	0.000	1	122.8822	0.581	4	123.0907	2.105	9	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(NHH){1|C<4>,2|N<2>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	122.7600	0.000	1	122.7600	0.000	1	123.0907	2.105	9	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	120.3120	0.000	1	120.3120	0.000	1	123.0907	2.105	9	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]HH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]HH){1|H<1>,1|N<2>}	N(C[5a]C[5a]N[5a])(H)2	125.3500	0.000	1	125.3500	0.000	1	123.0907	2.105	9	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.4670	0.000	1	124.4670	0.000	1	123.0907	2.105	9	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){1|Cl<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	122.9455	0.083	2	122.9455	0.007	2	123.9755	1.062	11	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CHHN)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CHHN){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	122.8950	0.330	2	122.8950	0.109	2	123.9755	1.062	11	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.2215	0.025	2	124.2215	0.001	2	123.9755	1.062	11	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	125.2865	1.029	2	125.2865	1.059	2	123.9755	1.062	11	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CHHN)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NOO){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CHHN){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.3443	0.716	3	124.3443	0.512	3	123.9755	1.062	11	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	123.5550	0.000	1	123.5550	0.000	1	123.5550	0.000	1	123.6795	1.517	25	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CNO)(H)	120.4933	0.611	3	120.4933	0.374	3	120.4933	0.374	3	123.3350	8.911	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	N(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NC[5a]H){1|I<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){1|I<1>,1|N<3>}	N(C[5a]C[5a]N[5a])2(H)	125.9195	0.569	2	125.9195	0.324	2	125.9195	0.324	2	123.3350	8.911	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(NHH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHN){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>}	N(C[5a]C[5a]N[5a])(NHH)(H)	127.1550	0.000	1	127.1550	0.000	1	127.1550	0.000	1	123.3350	8.911	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO)	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NCH){2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	122.8710	0.000	1	122.8710	0.000	1	122.8710	0.000	1	123.3350	8.911	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NCC)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	N(C[5a]C[5a]N[5a])(CCO)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NCC){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<2>,1|H<1>}	N(C[5a]C[5a]N[5a])(CCO)2	125.5690	0.000	1	125.5690	0.000	1	125.5690	0.000	1	125.5690	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a,6]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHS)	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CCHH)	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHS){1|C<4>,1|N<4>,2|H<1>}	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CCHH){2|C<4>}	N(C[5a]C[5a,6]N[5a])(SC[6a]OO)(H)	122.7020	0.000	1	122.7020	0.000	1	122.7020	0.000	1	120.9327	1.631	4	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(CCHN)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NCH){1|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(CCHN)(H)	120.1285	0.667	2	120.1285	0.445	2	120.1285	0.445	2	120.9327	1.631	4	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH){1|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC3)(H)	120.7720	0.000	1	120.7720	0.000	1	120.7720	0.000	1	120.9327	1.631	4	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(NCS)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(NCS){2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	122.8160	0.000	1	122.8160	0.000	1	122.8160	0.000	1	122.8160	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH){2|C<2>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	121.3180	0.000	1	121.3180	0.000	1	121.3180	0.000	1	119.5685	3.512	8	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(H){1|C<3>,1|O<2>,2|C<4>}	N(C[5a]C[5a]N[5a])(O)2	119.0300	0.989	2	119.0300	0.977	2	119.8327	1.997	6	119.5685	3.512	8	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	120.2170	0.000	1	120.2170	0.000	1	119.8327	1.997	6	119.5685	3.512	8	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	119.3345	1.470	2	119.3345	2.161	2	119.8327	1.997	6	119.5685	3.512	8	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|O<2>}	N(C[5a]C[5a]N[5a])(O)2	122.0500	0.000	1	122.0500	0.000	1	119.8327	1.997	6	119.5685	3.512	8	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(NHH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(O){1|H<1>,2|C<3>,2|C<4>}	N(C[5a]C[5a]N[5a])(H)2	116.2340	0.000	1	116.2340	0.000	1	116.2340	0.000	1	119.5685	3.512	8	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(COO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(COO)(H)	121.0525	0.704	2	121.0525	0.495	2	121.0525	0.495	2	122.3866	2.491	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(NHS)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,1|S<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(NHS)(H)	122.3290	0.256	2	122.3290	0.066	2	122.3290	0.066	2	122.3866	2.491	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CCO)(H)	125.6570	0.000	1	125.6570	0.000	1	125.6570	0.000	1	122.3866	2.491	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(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]H)(NC[6a]H){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<2>,1|O<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	122.1430	0.068	2	122.1430	0.005	2	122.1430	0.005	2	122.3866	2.491	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	119.9400	0.000	1	119.9400	0.000	1	119.9400	0.000	1	119.9400	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	119.5400	0.000	1	119.5400	0.000	1	119.5400	0.000	1	121.2390	3.296	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(CH3)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	N(C[5a]C[5a]N[5a])(CH3)2	122.0885	1.504	2	122.0885	2.262	2	122.0885	2.262	2	121.2390	3.296	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	121.6600	1.088	3	122.0144	0.828	5	122.0144	0.828	5	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){5|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.5120	0.000	1	122.0144	0.828	5	122.0144	0.828	5	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){5|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.5800	0.000	1	122.0144	0.828	5	122.0144	0.828	5	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a]){1|H<1>,2|N<2>,2|N<3>}	N(C[5a]C[5a]N[5a])(H)2	123.5430	0.000	1	123.8710	0.081	3	123.8710	0.081	3	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NHH){1|N<3>,2|N<2>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a]){1|N<2>,3|N<3>}	N(C[5a]C[5a]N[5a])(H)2	124.0350	0.000	2	123.8710	0.081	3	123.8710	0.081	3	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]N)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(NOO){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]N)(N[5a]C[5a]){1|N<2>,5|N<3>}	N(C[5a]C[5a]N[5a])(O)2	123.8890	0.000	1	123.8890	0.000	1	123.8890	0.000	1	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(NHH){1|C<4>,4|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.4120	0.000	1	122.4120	0.000	1	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.4700	3.982	2	123.3120	3.923	7	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.6593	0.467	4	123.3120	3.923	7	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	125.6070	0.000	1	123.3120	3.923	7	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|N<2>}	N[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a]){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.9860	0.000	1	123.9860	0.000	1	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NHH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.0270	0.000	1	122.0270	0.000	1	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	123.6810	0.000	1	123.1410	0.234	5	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.7390	0.218	2	123.1410	0.234	5	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,4|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.9270	0.000	1	123.1410	0.234	5	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){3|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	123.6190	0.000	1	123.1410	0.234	5	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NHH){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|I<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.2230	0.000	1	124.2230	0.000	1	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH){1|C<4>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.9680	0.000	1	124.4920	0.453	2	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH){1|C<4>,2|N<2>}	N[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.0160	0.000	1	124.4920	0.453	2	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|S<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.6770	0.000	1	122.9225	0.121	2	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|S<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	123.1680	0.000	1	122.9225	0.121	2	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.5870	0.000	1	124.6183	0.085	3	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(NHH){2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<2>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	124.6340	0.412	2	124.6183	0.085	3	123.4879	1.664	23	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]N)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]N)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	124.1990	0.000	1	124.1990	0.000	1	124.1990	0.000	1	123.3332	1.602	33	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	123.2370	0.000	1	123.2370	0.000	1	119.8497	2.623	18	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CCO)(H)	121.3775	0.552	2	120.6907	0.880	4	119.8497	2.623	18	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CCO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CCO)(H)	120.0040	0.670	2	120.6907	0.880	4	119.8497	2.623	18	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]C)(H)	117.1930	0.000	1	117.1930	0.000	1	119.8497	2.623	18	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	120.4124	0.379	5	120.4124	0.144	5	119.8497	2.623	18	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CNO)(H)	120.1875	0.153	2	119.9257	0.100	4	119.8497	2.623	18	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]N[5a])(CNO)(H)	119.6640	0.041	2	119.9257	0.100	4	119.8497	2.623	18	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CNS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CNS)(H)	117.4453	0.617	3	117.4453	0.380	3	119.8497	2.623	18	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	124.1700	0.000	1	124.1700	0.000	1	124.1700	0.000	1	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6a]H)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	121.7830	0.000	1	121.7830	0.000	1	121.7830	0.000	1	120.1623	3.423	20	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	119.1010	0.000	1	119.1010	0.000	1	120.0150	1.671	2	120.0150	1.671	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:3:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	120.9290	0.000	1	120.9290	0.000	1	120.0150	1.671	2	120.0150	1.671	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	122.3940	0.291	2	122.3940	0.085	2	122.1073	0.289	3	121.3090	0.743	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	121.5340	0.000	1	121.5340	0.000	1	122.1073	0.289	3	121.3090	0.743	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	120.7360	0.283	2	120.7360	0.080	2	120.7360	0.080	2	121.3090	0.743	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]N)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCH){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]N)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CCHH)(H)	121.1600	0.000	1	121.1600	0.000	1	121.1600	0.000	1	121.3090	0.743	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6]H)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]N)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC[6]H){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]N)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)	120.2090	0.000	1	120.2090	0.000	1	120.2090	0.000	1	121.3090	0.743	7	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:3:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	121.7377	0.855	3	121.7377	0.732	3	121.7377	0.732	3	121.7377	0.732	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	124.2000	0.000	1	124.2000	0.000	1	124.9125	1.015	2	124.1580	2.215	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NCC)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(NCC){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	125.6250	0.000	1	125.6250	0.000	1	124.9125	1.015	2	124.1580	2.215	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:S-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NSS)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(SCOO)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NSS){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SCOO)2	122.6490	0.000	1	122.6490	0.000	1	122.6490	0.000	1	124.1580	2.215	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH){1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	121.0270	0.000	1	121.0270	0.000	1	121.0270	0.000	1	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NHH){1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(NHH){1|N<3>}	N(C[5a]C[5a]N[5a])(H)2	122.9560	0.000	1	122.9560	0.000	1	122.9560	0.000	1	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	121.6930	0.000	1	121.6930	0.000	1	121.6930	0.000	1	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NHH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.5670	0.000	1	122.5670	0.000	1	122.5670	0.000	1	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]2){1|H<1>,1|I<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(O)2	120.2700	0.000	1	120.2700	0.000	1	120.2700	0.000	1	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NHH){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.2670	0.000	1	123.2670	0.000	1	123.6430	0.283	2	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	124.0190	0.000	1	124.0190	0.000	1	123.6430	0.283	2	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(O)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(NOO){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,3|N<3>}	N(C[5a]C[5a]N[5a])(O)2	118.2865	2.989	2	118.2865	8.934	2	118.2865	8.934	2	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH){1|Cd<4>,1|O<1>}	N(C[5a]N[5a]2)(H)2	124.5350	0.000	1	124.5350	0.000	1	124.5350	0.000	1	121.6907	5.882	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]2)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]N[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	119.3635	0.257	2	119.3635	0.066	2	119.3635	0.066	2	119.4500	0.055	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NC[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NC[6a]H){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	119.6230	0.000	1	119.6230	0.000	1	119.6230	0.000	1	119.4500	0.055	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	120.7855	0.978	2	120.7855	0.956	2	120.7855	0.956	2	120.8349	3.101	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO){3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	121.6660	0.000	1	121.6660	0.000	1	121.6660	0.000	1	120.8349	3.101	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(CC3)(H)	121.2940	0.000	1	121.2940	0.000	1	121.2940	0.000	1	120.8349	3.101	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(NCH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,3|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(CC3)(H)	116.8640	0.000	1	116.8640	0.000	1	116.8640	0.000	1	120.8349	3.101	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC3)(H)	121.9080	1.803	3	121.3908	2.183	5	121.3908	2.183	5	120.8349	3.101	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(NCH){1|Si<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2){1|Si<4>,1|N<3>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(CC3)(H)	120.6150	0.470	2	121.3908	2.183	5	121.3908	2.183	5	120.8349	3.101	10	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S-4:S-4:	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)2	121.6490	0.000	1	121.6490	0.000	1	121.6490	0.000	1	121.6490	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.6650	0.000	1	122.6650	0.000	1	122.7620	0.019	2	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CC[5]HH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CC[5]HH){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.8590	0.000	1	122.8590	0.000	1	122.7620	0.019	2	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.9100	0.433	2	124.9100	0.187	2	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)2(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(NOO){2|N<3>}	N[5a](C[5a]C[5a]N)2(CH3){2|N<3>}	N(C[5a]C[5a]N[5a])(O)2	122.4775	1.245	2	122.4775	1.551	2	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	121.4760	0.000	1	121.4760	0.000	1	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|C<4>}	N(C[5a]C[5a]N[5a])(O)2	124.0120	0.000	1	124.0120	0.000	1	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|C<3>}	N(C[5a]C[5a]N[5a])(O)2	123.5323	0.523	4	123.5323	0.273	4	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	126.1980	0.000	1	125.2990	0.176	43	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	125.2776	0.400	42	125.2990	0.176	43	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	125.0503	0.892	4	125.1146	0.617	5	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	125.3720	0.000	1	125.1146	0.617	5	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	124.3810	0.000	1	124.3810	0.000	1	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|S<2>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3){1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	125.1810	0.000	1	125.1810	0.000	1	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.3900	0.672	2	124.3900	0.451	2	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(O)2	124.1545	0.087	2	124.1545	0.008	2	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|N<3>}	N[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)(CH3){1|C<3>,1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(O)2	124.7390	0.000	1	124.7390	0.000	1	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	123.8350	0.000	1	123.8350	0.000	1	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	124.2135	1.295	2	124.2135	1.676	2	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CH3){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	122.7090	0.000	1	122.7090	0.000	1	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CHHN)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NOO){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CHHN){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	120.9600	0.000	1	120.9600	0.000	1	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]N[6])(N[5a]C[5a]C)(NOO){1|H<1>,2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH){1|N<3>}	N(C[5a]C[5a]N[5a])(O)2	122.1802	0.529	5	122.1802	0.279	5	124.6139	1.483	75	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	N(C[5a]C[5a]N[5a])(H)2	119.4950	0.000	1	119.4950	0.000	1	119.4950	0.000	1	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3)	N(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3){1|Cd<4>,1|O<1>}	N(C[5a]N[5a]2)(H)2	124.9380	0.000	1	124.9380	0.000	1	124.9380	0.000	1	124.5063	1.820	79	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]O)(H)	121.1510	0.000	1	121.1510	0.000	1	121.1510	0.000	1	121.1510	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NC[6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCHH)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NC[6a]S){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCHH){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)	120.5720	0.000	1	120.5720	0.000	1	120.5720	0.000	1	121.3760	1.293	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	B[6,6]-3:C[5a]-3:C-4:	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C)	N[5a](C[5a]B[5a,6,6]N)(C[5a]N[5a]N)(CCCH)	N(B[6,6]C[6,6]2)(C[5a]N[5a]2)(CCCH)	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C){1|N<2>,2|C<3>,2|C<4>}	N[5a](C[5a]B[5a,6,6]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	N(B[6,6]C[6,6]2)(C[5a]N[5a]2)(CCCH)	122.1800	0.000	1	122.1800	0.000	1	122.1800	0.000	1	121.3760	1.293	2	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(NCH)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)(CC3)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(NCH){1|C<4>,3|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)(CC3){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	N(C[5a]C[5a]N[5a])(CC3)(H)	122.8170	0.000	1	122.8170	0.000	1	122.8170	0.000	1	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	119.2310	0.000	1	119.2310	0.000	1	123.7510	55.088	3	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	132.3170	0.000	1	132.3170	0.000	1	123.7510	55.088	3	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<3>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	119.7050	0.000	1	119.7050	0.000	1	123.7510	55.088	3	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(NCH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SCOO){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	121.3525	0.644	2	121.3525	0.415	2	121.3525	0.415	2	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(NCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(CC3)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(NCH){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(CC3){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(CC3)(H)	120.9340	0.000	1	120.9340	0.000	1	121.7570	0.532	3	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CC3)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CC3){1|C<2>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	122.1685	0.220	2	122.1685	0.048	2	121.7570	0.532	3	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3){3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	119.6330	0.000	1	119.6330	0.000	1	119.6330	0.000	1	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:H-1:	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH)	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH)	N(C[5a]N[5a]2)(CCCH)(H)	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH){1|N<2>,2|C<3>,2|C<4>}	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	N(C[5a]N[5a]2)(CCCH)(H)	121.5390	0.000	1	121.5390	0.000	1	121.5390	0.000	1	122.1107	12.822	11	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:3:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|S<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	119.8400	0.000	1	119.8400	0.000	1	119.8400	0.000	1	119.8400	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|Br<1>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	120.5055	0.504	2	120.5055	0.254	2	120.0583	0.295	9	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	120.5480	0.000	1	120.5480	0.000	1	120.0583	0.295	9	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	119.8845	0.579	2	119.8845	0.335	2	120.0583	0.295	9	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH){1|Cl<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	120.4790	0.000	1	120.4790	0.000	1	120.0583	0.295	9	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	119.6920	0.000	1	119.6920	0.000	1	120.0583	0.295	9	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	119.5130	0.404	2	119.5130	0.164	2	120.0583	0.295	9	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	120.5190	0.000	1	120.5190	0.000	1	120.5190	0.000	1	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	119.8450	0.000	1	119.8450	0.000	1	119.8450	0.000	1	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	N[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC)	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH)	N(C[5a]N[5a]2)(CH3)2	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	N(C[5a]N[5a]2)(CH3)2	123.2930	0.000	1	123.2930	0.000	1	123.2930	0.000	1	120.3485	1.097	12	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:4:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NHH)	N[5a](C[5a]C[5a]N)(C[5]C[5]2H)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NHH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]N)(C[5]C[5]2H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	N(C[5a]C[5a]N[5a])(H)2	124.8500	0.000	1	124.8500	0.000	1	124.8500	0.000	1	123.4643	1.600	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	3:4:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:P[6]-4:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(P[6]O[6]2O)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]C)(NHH){1|N<3>,1|O<1>,2|O<2>}	N[5a](C[5a]C[5a]N)(P[6]O[6]2O)(N[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>}	N(C[5a]C[5a]N[5a])(H)2	122.7715	0.566	2	122.7715	0.321	2	122.7715	0.321	2	123.4643	1.600	3	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	4:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH)	N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]N)(C[5a]N[5a]H)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[5])(NHH){1|C<4>,1|O<2>,2|H<1>,2|N<2>}	N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]N)(C[5a]N[5a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	N(C[5a]C[5a]N[5a])(H)2	122.9160	0.000	1	122.9160	0.000	1	122.9160	0.000	1	122.9160	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:N-3:	B[5a,6,6]-4:C[5a]-3:C[6a]-3:	B[6,6]-3:C[5a]-3:C-4:	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C)	N[5a](B[5a,6,6]C[6,6]2C[5a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(B[6,6]C[6,6]2)(C[5a]N[5a]2)(CCCH)	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C){1|N<2>,2|C<3>,2|C<4>}	N[5a](B[5a,6,6]C[6,6]2C[5a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|N<2>,2|C<3>,4|H<1>,5|C<4>}	N(B[6,6]C[6,6]2)(C[5a]N[5a]2)(CCCH)	124.2050	0.000	1	124.2050	0.000	1	124.2050	0.000	1	124.2050	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	4:3:3:	3:4:1:	N[5a]-3:N[5a]-3:N-3:	B[5a]-4:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH)	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]N[5a]2)(CCCH)(H)	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH){1|N<2>,2|C<3>,2|C<4>}	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(C[6a]C[6a]2){1|N<2>,2|C<3>,4|H<1>,5|C<4>}	N(C[5a]N[5a]2)(CCCH)(H)	124.1260	0.000	1	124.1260	0.000	1	124.1260	0.000	1	124.1260	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP2	C[5a]	N[5a]	N	3:3:3:	4:3:4:	3:4:4:	N[5a]-3:N[5a]-3:N-3:	B[5a]-4:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC)	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(CCCH)	N(C[5a]N[5a]2)(CH3)2	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC){1|C<3>,1|C<4>,1|N<2>}	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(CCCH){1|H<1>,1|N<2>,5|C<4>}	N(C[5a]N[5a]2)(CH3)2	122.2030	0.000	1	122.2030	0.000	1	122.2030	0.000	1	122.2030	0.000	1	123.1619	5.003	500	123.1110	4.973	547
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5,5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5,5a]-3:N[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:N[5]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<3>}	N(C[5a]N[5,5a]N[5a])(H)2	125.0530	0.000	1	125.3565	0.184	2	125.3565	0.184	2	125.3565	0.184	2	125.8570	0.844	3	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5,5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5,5a]-3:N[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:N[5]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	N(C[5a]N[5,5a]N[5a])(H)2	125.6600	0.000	1	125.3565	0.184	2	125.3565	0.184	2	125.3565	0.184	2	125.8570	0.844	3	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5,5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:N[5,5a]-3:N-3:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH)	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N)	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	C[5a](C[5a,6]N[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(NCH){1|S<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N){2|C<3>,3|C<4>}	N(C[5a]C[5a,6]N[5,5a])(CC3)(H)	126.8580	0.000	1	126.8580	0.000	1	126.8580	0.000	1	126.8580	0.000	1	125.8570	0.844	3	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a,5a]-3:N[5a]-2:N-3:	C[5a,5a]-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,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[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,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){2|N<3>}	N(C[5a]N[5a,5a]N[5a])(H)2	124.2600	0.000	1	124.2600	0.000	1	124.2600	0.000	1	124.2600	0.000	1	124.8020	0.588	2	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,5a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N)	N(C[5a]N[5a,5a]C[5a])(CC3)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(NCH){1|N<3>,4|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N){1|C<4>,1|H<1>,3|C<3>}	N(C[5a]N[5a,5a]C[5a])(CC3)(H)	125.3440	0.000	1	125.3440	0.000	1	125.3440	0.000	1	125.3440	0.000	1	124.8020	0.588	2	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,6]	N	3:3:3:	3:3:4:	3:1:1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(NHH)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N)(C[6]C[6]HH)	N(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]C[5a]N)(C[6]C[6]HH){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	N(C[5a]N[5a,6]C[5a])(H)2	123.2410	0.000	1	123.2410	0.000	1	123.2410	0.000	1	123.2410	0.000	1	123.2410	0.000	1	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	N(C[5a]N[5a,6a]N[5a])(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|H<1>,1|N<2>,1|O<1>}	N(C[5a]N[5a,6a]N[5a])(H)2	125.8570	0.366	2	125.8570	0.134	2	125.8570	0.134	2	125.8570	0.134	2	121.5204	8.915	8	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NC[6a]H){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)	121.8710	0.000	1	121.8710	0.000	1	121.8710	0.000	1	121.8710	0.000	1	121.5204	8.915	8	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]C)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|C<4>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]C){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	120.2790	0.000	1	120.2790	0.000	1	119.8590	2.616	3	119.7156	2.062	5	121.5204	8.915	8	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	118.0730	0.000	1	118.0730	0.000	1	119.8590	2.616	3	119.7156	2.062	5	121.5204	8.915	8	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NCH){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<2>,1|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(CC3)(H)	121.2250	0.000	1	121.2250	0.000	1	119.8590	2.616	3	119.7156	2.062	5	121.5204	8.915	8	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]H){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2H)(H)	118.3040	0.000	1	118.3040	0.000	1	118.3040	0.000	1	119.7156	2.062	5	121.5204	8.915	8	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	N	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(C[5a]C[5a]N)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NCH){1|Br<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(C[5a]C[5a]N){2|C<3>,2|H<1>}	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	120.6970	0.000	1	120.6970	0.000	1	120.6970	0.000	1	119.7156	2.062	5	121.5204	8.915	8	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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]N)(N[5a]C[5a])(H){1|C<3>}	N(C[5a]N[5a]2)(H)2	123.6250	0.000	1	124.1197	0.194	3	124.5105	0.740	4	124.5105	0.740	4	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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)(N[5a]C[5a])(H)	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)(N[5a]C[5a])(H){1|N<3>}	N(C[5a]N[5a]2)(H)2	124.3670	0.143	2	124.1197	0.194	3	124.5105	0.740	4	124.5105	0.740	4	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(H)2	125.6830	0.000	1	125.6830	0.000	1	124.5105	0.740	4	124.5105	0.740	4	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:2:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(NC)(H)	126.8240	0.000	1	126.8240	0.000	1	126.8240	0.000	1	126.8240	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(C[5]C[5]2)(H)	127.9560	0.000	1	127.9560	0.000	1	127.9560	0.000	1	127.9560	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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])(H)	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])(H)	N(C[5a]N[5a]2)(NH3)(H)	124.0757	0.657	3	124.0757	0.431	3	124.0757	0.431	3	124.0757	0.431	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:1:	3:4:4:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	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]N)(N[5a]C[5a])(H)	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]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	N(C[5a]N[5a]2)(CH3)2	124.2060	0.000	1	124.2060	0.000	1	124.2060	0.000	1	124.2060	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-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)(N[5a]C[5a])(CC[5a]O)	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)(N[5a]C[5a])(CC[5a]O){1|S<2>}	N(C[5a]N[5a]2)(H)2	123.6880	0.000	1	123.6880	0.000	1	123.6880	0.000	1	123.8910	0.046	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(NHH)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(C[5]C[5]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)(N[5a]C[5a])(C[5]C[5]2){2|N<2>,3|N<3>}	N(C[5a]N[5a]2)(H)2	124.1140	0.000	1	124.1140	0.000	1	124.1140	0.000	1	123.8910	0.046	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:N-3:	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])(NHH)	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])(NHH)	N(C[5a]N[5a]2)(H)2	123.8710	0.000	1	123.8710	0.000	1	123.8710	0.000	1	123.8910	0.046	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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])(CCHH)	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])(CCHH)	N(C[5a]N[5a]2)(H)2	125.3995	0.292	2	125.3995	0.085	2	125.3995	0.085	2	125.3995	0.085	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:4:2:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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])(CCHH)	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])(CCHH)	N(C[5a]N[5a]2)(CH3)(NN)	126.2090	0.000	1	126.2090	0.000	1	126.2090	0.000	1	126.2090	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:2:4:	3:4:3:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:C-4:	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])(CH3)	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])(CH3)	N(C[5a]N[5a]2)(CH3)(NOO)	123.6460	0.000	1	123.6460	0.000	1	123.6460	0.000	1	123.6460	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|C<3>}	N(C[5a]N[5a]2)(H)2	120.7145	0.153	2	120.7145	0.024	2	120.7145	0.024	2	120.7145	0.024	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:1:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:H-1:	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)(H)	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)(H){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	120.6680	0.311	2	120.6680	0.097	2	120.6680	0.097	2	120.6680	0.097	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	N(C[5a]N[5a]2)(H)2	126.0290	0.000	1	126.0290	0.000	1	126.0290	0.000	1	126.0290	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-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)(C[6a]C[6a]2)(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)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cl<1>,1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC3)(H)	123.4030	0.000	1	123.4030	0.000	1	123.4030	0.000	1	124.1915	1.243	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:2:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	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]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	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]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]N[5a]2)(C[6]C[6]2H)(H)	124.9800	0.000	1	124.9800	0.000	1	124.9800	0.000	1	124.1915	1.243	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C[6a]-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[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	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[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	N(C[5a]N[5a]2)(H)2	122.2040	0.000	1	122.2040	0.000	1	122.2040	0.000	1	123.0912	0.565	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NHH)	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]C[5a]N[5a])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	N(C[5a]N[5a]2)(H)2	122.6200	0.000	1	122.6200	0.000	1	123.3130	0.425	4	123.0912	0.565	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	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]C)(C[5a]N[5a]N)(NHH)	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]C)(C[5a]N[5a]N)(NHH)	N(C[5a]N[5a]2)(H)2	123.3980	0.000	1	123.2330	0.054	2	123.3130	0.425	4	123.0912	0.565	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	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]C)(C[5a]N[5a]N)(NHH)	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]C)(C[5a]N[5a]N)(NHH)	N(C[5a]N[5a]2)(H)2	123.0680	0.000	1	123.2330	0.054	2	123.3130	0.425	4	123.0912	0.565	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:N-3:	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]H)(C[5a]N[5a]N)(NHH)	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]H)(C[5a]N[5a]N)(NHH)	N(C[5a]N[5a]2)(H)2	124.1660	0.000	1	124.1660	0.000	1	123.3130	0.425	4	123.0912	0.565	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:3:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-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)(COO)	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)(COO){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CH3)(H)	121.7610	0.000	1	121.7610	0.000	1	121.7610	0.000	1	121.7610	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:S-4:	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)(SC[6a]OO)	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)(SC[6a]OO){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	121.7910	0.000	1	121.7910	0.000	1	121.7910	0.000	1	122.2763	0.169	4	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:1:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	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]C[6a])(C[5a]N[5a]N)(CH3)	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]C[6a])(C[5a]N[5a]N)(CH3){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(H)2	122.4380	0.310	3	122.4380	0.096	3	122.4380	0.096	3	122.2763	0.169	4	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	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[6a])(C[5a]N[5a]N)(CH3)	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[6a])(C[5a]N[5a]N)(CH3){1|C<4>,2|C<3>}	N(C[5a]N[5a]2)(COO)(H)	123.0290	0.000	1	123.0290	0.000	1	123.0290	0.000	1	123.0290	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(NCH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CCHH)	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]C[6a]N[5a])(C[5a]N[5a]N)(CCHH){2|C<3>}	N(C[5a]N[5a]2)(CCHH)(H)	124.6290	0.000	1	124.6290	0.000	1	124.6290	0.000	1	124.6290	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:2:3:	3:3:4:	3:4:4:	N[5a]-3:N[5a]-2:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	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)(CH3)	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)(CH3){1|H<1>,2|C<3>}	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	121.7630	0.000	1	121.7630	0.000	1	121.7630	0.000	1	121.7630	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(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]S)(N[5a]N[5a]H)(NHH){1|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	N(C[5a]C[5a]N[5a])(H)2	122.5850	0.000	1	122.5850	0.000	1	122.5850	0.000	1	128.1920	10.359	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	N[5,5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H)	N(C[5a]N[5,5a]N[5a])(H)2	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H){1|N<2>,1|N<3>}	N(C[5a]N[5,5a]N[5a])(H)2	130.0255	0.875	2	130.0255	0.765	2	130.0255	0.765	2	128.1920	10.359	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:1:	3:1:1:	N[5a,6a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH)	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(H)	N(C[5a]N[5a,6a]N[5a])(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(H){2|N<2>}	N(C[5a]N[5a,6a]N[5a])(H)2	129.1620	0.792	2	129.1620	0.627	2	129.1620	0.627	2	128.1920	10.359	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a,6a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH)	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NHH){1|N<3>,1|O<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]N[5a])(H)2	125.4080	0.000	1	125.4080	0.000	1	125.4080	0.000	1	123.4070	3.071	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]O)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|C<4>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.4065	0.370	2	122.4065	0.137	2	122.4065	0.137	2	123.4070	3.071	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(NHH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(H)2	122.1480	0.000	1	122.1480	0.000	1	122.1480	0.000	1	122.7867	0.894	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(H)2	123.8730	0.000	1	123.8730	0.000	1	123.1060	1.177	2	122.7867	0.894	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH){1|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|S<2>}	N(C[5a]C[5a]N[5a])(H)2	122.3390	0.000	1	122.3390	0.000	1	123.1060	1.177	2	122.7867	0.894	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H){1|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	121.0000	0.000	1	121.0000	0.000	1	121.0000	0.000	1	121.0000	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:2:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS)	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]S)(NHS){2|C<3>}	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(SC[6a]OO){1|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	120.7690	0.000	1	120.7690	0.000	1	120.7690	0.000	1	120.7690	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(CH3)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	N(C[5a]C[5a]N[5a])(CH3)2	122.2520	0.000	1	122.2520	0.000	1	122.2520	0.000	1	121.1243	2.345	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	119.3810	0.000	1	119.3810	0.000	1	120.5605	2.782	2	121.1243	2.345	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS){4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){4|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	121.7400	0.000	1	121.7400	0.000	1	120.5605	2.782	2	121.1243	2.345	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(NHH){5|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.2290	0.170	2	123.2290	0.029	2	123.2290	0.029	2	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.3240	0.000	1	123.0713	0.459	3	122.6721	1.382	10	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	123.2440	0.000	1	123.0713	0.459	3	122.6721	1.382	10	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.6460	0.000	1	123.0713	0.459	3	122.6721	1.382	10	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<2>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.7650	0.000	1	121.9474	1.320	5	122.6721	1.382	10	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(H)2	122.3327	0.368	3	121.9474	1.320	5	122.6721	1.382	10	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){3|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	119.9740	0.000	1	121.9474	1.320	5	122.6721	1.382	10	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(NHH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(NHH){2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	123.8850	0.438	2	123.8850	0.192	2	122.6721	1.382	10	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]N)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]N)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)2	123.7900	0.000	1	123.7900	0.000	1	123.7900	0.000	1	122.8438	1.163	13	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	121.8275	0.368	4	121.8275	0.135	4	121.9560	0.138	6	121.9560	0.138	6	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NCH)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NCH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	122.2130	0.291	2	122.2130	0.085	2	121.9560	0.138	6	121.9560	0.138	6	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NCC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	125.5080	0.000	1	125.5080	0.000	1	122.4007	7.272	3	122.4007	7.272	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:2:	3:4:4:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	120.8470	0.246	2	120.8470	0.061	2	122.4007	7.272	3	122.4007	7.272	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NCH){1|C<2>}	N(C[5a]C[5a]N[5a])(H)2	122.2640	0.000	1	122.2640	0.000	1	122.2640	0.000	1	122.9645	0.981	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){2|F<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(H)2	123.6650	0.000	1	123.6650	0.000	1	123.6650	0.000	1	122.9645	0.981	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[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]C[5a,6a]C[6a])(NHS){1|N<2>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]N){2|H<1>,5|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	118.2940	0.000	1	118.2940	0.000	1	118.2940	0.000	1	119.4135	2.507	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(NCH){1|H<1>,5|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(CC3)(H)	120.5330	0.000	1	120.5330	0.000	1	120.5330	0.000	1	119.4135	2.507	2	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(SC[6a]OO){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(O)2	122.2440	0.000	1	122.2440	0.000	1	122.2440	0.000	1	121.5535	3.146	6	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CC[5]HH)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NHH){1|H<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CC[5]HH){1|C<3>}	N(C[5a]C[5a]N[5a])(H)2	122.8337	0.056	3	122.8337	0.003	3	122.8337	0.003	3	121.5535	3.146	6	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>}	N(C[5a]C[5a]N[5a])(H)2	119.4710	0.000	1	119.4710	0.000	1	119.2880	0.067	2	121.5535	3.146	6	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|O<1>}	N(C[5a]C[5a]N[5a])(H)2	119.1050	0.000	1	119.1050	0.000	1	119.2880	0.067	2	121.5535	3.146	6	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(CC[6a]HH)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(CC[6a]HH){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SCOO)	120.0580	0.000	1	120.0580	0.000	1	120.0580	0.000	1	120.0580	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NHS){1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	118.3590	0.000	1	118.3590	0.000	1	119.5368	1.511	5	119.5368	1.511	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|C<4>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	118.9950	0.000	1	119.6363	1.926	3	119.5368	1.511	5	119.5368	1.511	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(NHS){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	119.9570	1.799	2	119.6363	1.926	3	119.5368	1.511	5	119.5368	1.511	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:H-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|N<3>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(H)	120.4160	0.000	1	120.4160	0.000	1	119.5368	1.511	5	119.5368	1.511	5	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:3:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,1|S<2>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCO)	122.3440	0.000	1	122.3440	0.000	1	122.3440	0.000	1	122.3440	0.000	1	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(NCS){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	121.3110	0.000	1	121.3110	0.000	1	119.4955	2.346	4	119.8749	1.424	7	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CH3){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	119.2500	0.000	1	119.2500	0.000	1	119.4955	2.346	4	119.8749	1.424	7	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CC[6a]HH){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	118.7105	1.565	2	118.7105	2.449	2	119.4955	2.346	4	119.8749	1.424	7	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	120.5490	0.000	1	120.5490	0.000	1	120.5490	0.000	1	119.8749	1.424	7	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-4:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|H<1>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)(SC[6a]OO)	120.5440	0.000	1	120.5440	0.000	1	120.5440	0.000	1	119.8749	1.424	7	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CH3){2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	120.0490	0.000	1	120.0490	0.000	1	120.0490	0.000	1	119.8749	1.424	7	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:3:	3:4:2:	3:4:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:C-4:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NCH)	N[5a](C[5a]C[5a]N)(C[5]C[5]2H)(N[5a]C[5a])	N(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[5])(NCH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]N)(C[5]C[5]2H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	N(C[5a]C[5a]N[5a])(CH3)(H)	124.9163	0.570	3	124.9163	0.325	3	124.9163	0.325	3	124.9163	0.325	3	122.7758	5.828	102	122.8078	6.110	116
727	813	956	0:SP2_SP3_SP3	C[5a]	N[5a]	N	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO)	N(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(SC[6a]OO){1|H<1>,1|O<1>}	N(C[5a]C[5a]N[5a])(H)2	119.5545	0.243	2	119.5545	0.059	2	119.5545	0.059	2	119.5545	0.059	2	119.5545	0.059	2	119.5545	0.059	2
727	813	960	0:SP2_SP2_SP2	C[5,5a]	N[5a,5a]	N[5]	3:3:2:	3:3:3:	3:3:	N[5a,5a]-3:C[5,5a]-3:N[5]-2:	C[5,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5a]C[5])(N[5]C[5])	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	N[5](C[5,5a]N[5a,5a]C[5,5a])(C[5]C[5]C)	C[5,5a](N[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5a]C[5])(N[5]C[5]){1|H<1>,5|C<3>}	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,3|C<3>}	N[5](C[5,5a]N[5a,5a]C[5,5a])(C[5]C[5]C){1|H<1>,3|C<3>}	136.5600	0.000	1	136.5600	0.000	1	136.5600	0.000	1	136.5600	0.000	1	136.5600	0.000	1	138.1109	14.930	7
727	813	960	0:SP2_SP2_SP2	C[5,5a]	N[5a]	N[5]	3:3:2:	3:3:1:	3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5a]-3:D-1:	C[5,5a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]D)(N[5]N[5])	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(D)	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]D)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]D)(N[5]N[5]){1|C<3>,1|C<4>,1|D<1>}	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(D){1|C<3>,1|N<3>}	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]D){1|D<1>,1|N<2>,2|C<3>}	141.4790	0.000	1	141.4790	0.000	1	141.4790	0.000	1	141.3715	0.023	2	138.3693	17.354	6	138.1109	14.930	7
727	813	960	0:SP2_SP2_SP2	C[5,5a]	N[5a]	N[5]	3:3:2:	3:3:1:	3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]H)(N[5]N[5])	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H)	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]H)(N[5]N[5]){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H){1|H<1>,1|N<2>,2|C<3>}	141.2640	0.000	1	141.2640	0.000	1	141.2640	0.000	1	141.3715	0.023	2	138.3693	17.354	6	138.1109	14.930	7
727	813	960	0:SP2_SP2_SP2	C[5,5a]	N[5a]	N[5]	3:3:2:	3:3:3:	3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5a]-3:N-3:	C[5,5a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H){1|C<3>,1|N<3>,2|N<2>}	141.0390	0.000	1	140.5895	0.404	2	140.5895	0.404	2	140.5895	0.404	2	138.3693	17.354	6	138.1109	14.930	7
727	813	960	0:SP2_SP2_SP2	C[5,5a]	N[5a]	N[5]	3:3:2:	3:3:3:	3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5a]-3:N-3:	C[5,5a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,2|N<3>}	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H){1|C<3>,1|N<2>,2|N<3>}	140.1400	0.000	1	140.5895	0.404	2	140.5895	0.404	2	140.5895	0.404	2	138.3693	17.354	6	138.1109	14.930	7
727	813	960	0:SP2_SP2_SP2	C[5,5a]	N[5a]	N[5]	3:3:2:	3:3:4:	3:2:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:S[5]-2:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CC[6a]HH)	N[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CC[6a]HH){1|H<1>,1|S<2>,3|C<3>}	N[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5]){1|C<4>,1|N<2>,2|C<3>}	131.7480	0.000	1	131.7480	0.000	1	131.7480	0.000	1	131.7480	0.000	1	138.3693	17.354	6	138.1109	14.930	7
727	813	960	0:SP2_SP2_SP2	C[5,5a]	N[5a]	N[5]	3:3:2:	3:3:4:	3:3:	C[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5a]-3:C[6]-4:	C[5,5a]-3:C[5,6a]-3:	C[5,5a](C[5,5a]C[5,6a]C[5a])(N[5a]C[5a]C[6])(N[5]C[5,6a])	N[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]N)(C[6]C[6]2H)	N[5](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])	C[5,5a](C[5,5a]C[5,6a]C[5a])(N[5a]C[5a]C[6])(N[5]C[5,6a]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	N[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]N)(C[6]C[6]2H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	134.5460	0.000	1	134.5460	0.000	1	134.5460	0.000	1	134.5460	0.000	1	138.3693	17.354	6	138.1109	14.930	7
727	813	960	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5]	3:2:2:	3:3:3:	3:2:	N[5,5a]-3:S[5a]-2:N[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5]-2:	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]N[5])(C[5]S[5]N)	N[5](C[5,5a]N[5,5a]S[5a])(S[5]C[5])	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5]){1|N<2>,2|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]N[5])(C[5]S[5]N){1|H<1>,2|C<3>}	N[5](C[5,5a]N[5,5a]S[5a])(S[5]C[5]){1|N<2>,2|C<3>}	119.9210	0.000	1	119.9210	0.000	1	119.9210	0.000	1	119.9210	0.000	1	115.6658	13.068	6	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5]	3:3:2:	3:2:3:	3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:N[5a]-2:C[5]-3:	C[5,5a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	N[5,5a](C[5,5a]N[5a]N[5])(N[5a]C[5a])(C[5]N[5]N)	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,1|N<2>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(N[5a]C[5a])(C[5]N[5]N){1|H<1>,2|N<3>}	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H){1|C<3>,1|N<3>,2|N<2>}	113.6990	0.000	1	114.1070	0.333	2	114.1070	0.333	2	114.1070	0.333	2	115.6658	13.068	6	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5]	3:3:2:	3:2:3:	3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:N[5a]-2:C[5]-3:	C[5,5a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	N[5,5a](C[5,5a]N[5a]N[5])(N[5a]C[5a])(C[5]N[5]N)	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,2|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(N[5a]C[5a])(C[5]N[5]N){1|H<1>,2|N<3>}	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H){1|C<3>,1|N<2>,2|N<3>}	114.5150	0.000	1	114.1070	0.333	2	114.1070	0.333	2	114.1070	0.333	2	115.6658	13.068	6	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5]	3:3:2:	3:3:2:	3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5]-3:N[5a]-2:	C[5,5a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]D)(N[5]N[5])	N[5,5a](C[5,5a]N[5a]N[5])(C[5]C[6a]N[5])(N[5a]C[5a])	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]D)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]D)(N[5]N[5]){1|C<3>,1|C<4>,1|D<1>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5]C[6a]N[5])(N[5a]C[5a]){1|C<4>,2|C<3>,2|D<1>}	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]D){1|D<1>,1|N<2>,2|C<3>}	112.2100	0.000	1	112.2100	0.000	1	112.6665	0.417	2	112.6665	0.417	2	115.6658	13.068	6	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5]	3:3:2:	3:3:2:	3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5]-3:N[5a]-2:	C[5,5a]-3:N[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]H)(N[5]N[5])	N[5,5a](C[5,5a]N[5a]N[5])(C[5]C[6a]N[5])(N[5a]C[5a])	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]H)(N[5]N[5]){1|C<3>,1|C<4>,1|H<1>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5]C[6a]N[5])(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5,5a]N[5,5a]N[5a])(N[5]C[5]H){1|H<1>,1|N<2>,2|C<3>}	113.1230	0.000	1	113.1230	0.000	1	112.6665	0.417	2	112.6665	0.417	2	115.6658	13.068	6	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5]	3:3:2:	3:3:3:	3:2:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5]-2:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]S[5]N)	N[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5]){1|N<2>,2|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]S[5]N){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5]){1|C<4>,1|N<2>,2|C<3>}	120.5270	0.000	1	120.5270	0.000	1	120.5270	0.000	1	120.5270	0.000	1	115.6658	13.068	6	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:2:2:	3:2:3:	3:3:	N[5,6a]-3:N[6a]-2:N[5]-2:	C[5,6a]-3:N[6a]-2:C[5]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](N[5,6a]N[6a]C[5])(N[6a]N[6a])(N[5]N[5])	N[5,6a](C[5,6a]N[6a]N[5])(N[6a]C[6a])(C[5]N[5]N)	N[5](C[5,6a]N[5,6a]N[6a])(N[5]C[5]H)	C[5,6a](N[5,6a]N[6a]C[5])(N[6a]N[6a])(N[5]N[5]){1|C<3>,1|H<1>,1|N<2>}	N[5,6a](C[5,6a]N[6a]N[5])(N[6a]C[6a])(C[5]N[5]N){1|H<1>,2|N<2>}	N[5](C[5,6a]N[5,6a]N[6a])(N[5]C[5]H){3|N<2>}	111.7910	0.000	1	111.7640	0.001	2	111.7640	0.001	2	111.7640	0.001	2	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:2:2:	3:2:3:	3:3:	N[5,6a]-3:N[6a]-2:N[5]-2:	C[5,6a]-3:N[6a]-2:C[5]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](N[5,6a]N[6a]C[5])(N[6a]N[6a])(N[5]N[5])	N[5,6a](C[5,6a]N[6a]N[5])(N[6a]C[6a])(C[5]N[5]N)	N[5](C[5,6a]N[5,6a]N[6a])(N[5]C[5]H)	C[5,6a](N[5,6a]N[6a]C[5])(N[6a]N[6a])(N[5]N[5]){1|C<3>,1|H<1>,1|N<2>}	N[5,6a](C[5,6a]N[6a]N[5])(N[6a]C[6a])(C[5]N[5]N){1|N<2>,2|H<1>}	N[5](C[5,6a]N[5,6a]N[6a])(N[5]C[5]H){3|N<2>}	111.7370	0.000	1	111.7640	0.001	2	111.7640	0.001	2	111.7640	0.001	2	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:2:2:	3:3:3:	3:3:	N[5,6a]-3:N[5]-2:N[6a]-2:	C[5,6]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:N[5,6]-3:	C[5,6a](N[5,6a]C[5,6]C[6a])(N[5]N[5,6])(N[6a]C[6a])	N[5,6a](C[5,6]N[5,6]N[6])(C[5,6a]N[6a]N[5])(C[6a]C[6a]C)	N[5](C[5,6a]N[5,6a]N[6a])(N[5,6]C[5,6]C[6])	C[5,6a](N[5,6a]C[5,6]C[6a])(N[5]N[5,6])(N[6a]C[6a]){1|C<3>,1|N<2>,3|C<4>}	N[5,6a](C[5,6]N[5,6]N[6])(C[5,6a]N[6a]N[5])(C[6a]C[6a]C){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6a]N[5,6a]N[6a])(N[5,6]C[5,6]C[6]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	112.7725	0.185	2	112.7725	0.034	2	112.7725	0.034	2	112.2240	0.920	3	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:2:2:	3:3:3:	3:3:	N[5,6a]-3:N[5]-2:N[6a]-2:	C[5,6a]-3:N[5,6]-3:C[6a]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6a](N[5,6a]N[5,6]C[6a])(N[5]C[5,6])(N[6a]C[6a])	N[5,6a](C[5,6a]N[6a]N[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H)	N[5](C[5,6a]N[5,6a]N[6a])(C[5,6]N[5,6]N[6])	C[5,6a](N[5,6a]N[5,6]C[6a])(N[5]C[5,6])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5,6a](C[5,6a]N[6a]N[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5,6a]N[5,6a]N[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	111.1270	0.000	1	111.1270	0.000	1	111.1270	0.000	1	112.2240	0.920	3	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	N[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5])	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(S[5]C[5])	N[5](C[5,6a]N[5,6a]C[6a])(C[5]S[5]N)	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(S[5]C[5]){1|C<3>,1|N<2>,2|H<1>}	N[5](C[5,6a]N[5,6a]C[6a])(C[5]S[5]N){1|H<1>,2|C<3>}	115.3295	0.029	2	115.3295	0.001	2	115.7490	0.265	5	115.7490	0.265	5	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:2:	3:3:	N[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5])	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	N[5](C[5,6a]N[5,6a]C[6a])(C[5]S[5]N)	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]){1|C<3>,1|N<2>,2|H<1>}	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,2|H<1>}	N[5](C[5,6a]N[5,6a]C[6a])(C[5]S[5]N){1|H<1>,2|C<3>}	116.0287	0.487	3	116.0287	0.237	3	115.7490	0.265	5	115.7490	0.265	5	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:3:	3:2:	N[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]S[5])	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]S[5]N)	N[5](C[5,6a]N[5,6a]C[6a])(S[5]C[5])	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]S[5]){1|C<3>,1|N<2>,2|H<1>}	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]S[5]N){1|C<3>,2|H<1>}	N[5](C[5,6a]N[5,6a]C[6a])(S[5]C[5]){1|H<1>,1|N<2>,2|C<3>}	117.4680	0.000	1	117.4680	0.000	1	117.1053	0.099	3	117.1053	0.099	3	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:3:	3:2:	N[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]O)(N[5]S[5])	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]S[5]S)	N[5](C[5,6a]N[5,6a]C[6a])(S[5]C[5])	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]O)(N[5]S[5]){1|C<3>,1|S<1>,2|H<1>}	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]S[5]S){1|C<3>,1|H<1>,1|O<2>}	N[5](C[5,6a]N[5,6a]C[6a])(S[5]C[5]){1|O<2>,1|S<1>,2|C<3>}	116.9240	0.000	2	116.9240	0.000	2	117.1053	0.099	3	117.1053	0.099	3	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]N[5])	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]N[5]Rh)	N[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]N[5]){1|Rh<6>,1|C<4>,1|H<1>,2|C<3>}	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]N[5]Rh){2|C<3>,2|H<1>}	N[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5]){1|Rh<6>,1|H<1>,4|C<3>}	110.2160	0.000	1	110.2160	0.000	1	110.5787	0.121	3	110.6662	0.111	4	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]N[5])	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]N[5]){1|C<3>,1|C<4>,3|H<1>}	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C){2|C<3>,2|H<1>}	110.6100	0.000	1	110.6100	0.000	1	110.5787	0.121	3	110.6662	0.111	4	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]N[5])	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]S)	N[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]N[5]){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]N[5]S){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C){1|H<1>,1|S<1>,2|C<3>}	110.9100	0.000	1	110.9100	0.000	1	110.5787	0.121	3	110.6662	0.111	4	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:N[5]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(N[5]N[5])	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]N[5])(C[5]N[5]Rh)	N[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(N[5]N[5]){1|Rh<6>,1|H<1>,3|C<3>}	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]N[5])(C[5]N[5]Rh){2|H<1>,4|C<3>}	N[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5]){1|Rh<6>,1|H<1>,4|C<3>}	110.9290	0.000	1	110.9290	0.000	1	110.9290	0.000	1	110.6662	0.111	4	113.6723	6.490	18	114.1707	8.415	24
727	813	960	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	N[5]	3:3:2:	3:3:4:	3:4:	C[6a,6a]-3:N[5,6a]-3:N[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[6a]C[5])(N[5]C[5])	N[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a,6a]O)(C[5]C[5]HH)	N[5](C[5,6a]C[6a,6a]N[5,6a])(C[5]C[5]HH)	C[5,6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[6a]C[5])(N[5]C[5]){1|O<1>,3|C<3>,5|H<1>}	N[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a,6a]O)(C[5]C[5]HH){2|H<1>,3|C<3>}	N[5](C[5,6a]C[6a,6a]N[5,6a])(C[5]C[5]HH){2|H<1>,3|C<3>}	113.1750	0.000	1	113.1750	0.000	1	113.1750	0.000	1	113.1750	0.000	1	113.6723	6.490	18	114.1707	8.415	24
727	813	976	0:SP2_SP2_SP2	C[5,5a]	N[5a]	O[5]	3:3:2:	3:3:2:	3:4:	C[5,5a]-3:N[5a]-3:O[5]-2:	C[5,5a]-3:C[6a]-3:N[5a]-2:	C[5,5a]-3:C[5,5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[6a]N[5a])(O[5]C[5,5])	N[5a](C[5,5a]C[5,5a]O[5])(C[6a]C[6a]2)(N[5a]C[5a])	O[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,6a]C[5]2)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[6a]N[5a])(O[5]C[5,5]){2|C<4>,5|C<3>}	N[5a](C[5,5a]C[5,5a]O[5])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|H<1>,3|C<4>}	O[5](C[5,5a]C[5,5a]N[5a])(C[5,5]C[5,6a]C[5]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>,5|C<3>}	131.0570	0.000	1	131.0570	0.000	1	131.0570	0.000	1	131.0570	0.000	1	131.0570	0.000	1	131.0570	0.000	1
727	813	976	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	O[5]	3:2:2:	3:3:3:	3:3:	N[5,5a]-3:O[5]-2:N[5a]-2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	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[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N)	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[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]O[5])(C[5a]S[5a]N){1|H<1>,2|C<3>}	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>}	109.8320	0.000	1	109.8320	0.000	1	109.8320	0.000	1	109.8320	0.000	1	112.1723	4.503	3	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	O[5]	3:2:2:	3:3:4:	3:4:	N[5,5a]-3:N[5a]-2:O[5]-2:	C[5,5a]-3:C[5a]-3:C[5]-4:	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[5,5a](C[5,5a]N[5a]O[5])(C[5a]C[5a]C)(C[5]C[5]HH)	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[5,5a](C[5,5a]N[5a]O[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|Br<1>,1|C<4>,1|H<1>}	O[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]CH){2|C<3>,2|H<1>}	113.9710	0.000	1	113.9710	0.000	1	113.9710	0.000	1	113.9710	0.000	1	112.1723	4.503	3	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	O[5]	3:3:2:	3:4:2:	3:3:	N[5,5a]-3:C[5a]-3:O[5]-2:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]C)(O[5]C[5])	N[5,5a](C[5,5a]C[5a]O[5])(C[5]C[6a]2C[5])(N[5a]C[5a])	O[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]N)	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]C)(O[5]C[5]){1|N<2>,3|C<3>}	N[5,5a](C[5,5a]C[5a]O[5])(C[5]C[6a]2C[5])(N[5a]C[5a]){1|N<2>,6|C<3>}	O[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]N){1|N<2>,4|C<3>}	112.7140	0.000	1	112.7140	0.000	1	112.7140	0.000	1	112.7140	0.000	1	112.1723	4.503	3	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6,6a]	N[5,6,6a]	O[5]	4:3:2:	4:3:4:	3:4:	B[6,6,6a]-4:N[5,6,6a]-3:O[5]-2:	B[6,6,6a]-4:C[5,6,6a]-3:C[5]-4:	C[5,6,6a]-3:C[5]-4:	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[5,3x6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5])	N[5,6,6a](B[6,6,6a]N[5,6,6a]C[5,3x6]C[6a])(C[5,6,6a]B[6,6,6a]O[5])(C[5]C[5]CC)	O[5](C[5,6,6a]B[6,6,6a]N[5,6,6a])(C[5]C[5]HH)	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[5,3x6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,3|C<3>,3|H<1>,4|C<4>}	N[5,6,6a](B[6,6,6a]N[5,6,6a]C[5,3x6]C[6a])(C[5,6,6a]B[6,6,6a]O[5])(C[5]C[5]CC){3|C<4>,3|H<1>,4|C<3>}	O[5](C[5,6,6a]B[6,6,6a]N[5,6,6a])(C[5]C[5]HH){1|B<4>,2|C<3>,3|C<4>}	114.6695	0.233	2	114.6695	0.054	2	114.6103	0.134	6	114.6103	0.134	6	114.6103	0.134	6	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6,6a]	N[5,6,6a]	O[5]	4:3:2:	4:3:4:	3:4:	B[6,6,6a]-4:N[5,6,6a]-3:O[5]-2:	B[6,6,6a]-4:C[5,6,6a]-3:C[5]-4:	C[5,6,6a]-3:C[5]-4:	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[6,6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5])	N[5,6,6a](B[6,6,6a]N[5,6,6a]C[6,6]C[6a])(C[5,6,6a]B[6,6,6a]O[5])(C[5]C[5]CC)	O[5](C[5,6,6a]B[6,6,6a]N[5,6,6a])(C[5]C[5]HH)	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[6,6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,3|C<4>,3|H<1>,4|C<3>}	N[5,6,6a](B[6,6,6a]N[5,6,6a]C[6,6]C[6a])(C[5,6,6a]B[6,6,6a]O[5])(C[5]C[5]CC){2|C<4>,4|C<3>,4|H<1>}	O[5](C[5,6,6a]B[6,6,6a]N[5,6,6a])(C[5]C[5]HH){1|B<4>,2|C<3>,3|C<4>}	114.5807	0.449	4	114.5807	0.202	4	114.6103	0.134	6	114.6103	0.134	6	114.6103	0.134	6	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,5a,6a]	O[5]	3:3:2:	3:3:3:	3:3:	N[5,5a,6a]-3:C[6a]-3:O[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(O[5]C[5])	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5])	O[5](C[5,6a]N[5,5a,6a]C[6a])(C[5]C[5,5a]C[6a])	C[5,6a](N[5,5a,6a]C[5a,6a]C[5,5a])(C[6a]C[6a]H)(O[5]C[5]){1|H<1>,4|C<3>}	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5]){2|H<1>,4|C<3>}	O[5](C[5,6a]N[5,5a,6a]C[6a])(C[5]C[5,5a]C[6a]){1|H<1>,5|C<3>}	106.8330	0.000	1	106.8330	0.000	1	106.8330	0.000	1	106.8330	0.000	1	106.8330	0.000	1	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	3:2:2:	3:3:3:	3:3:	N[5,6a]-3:N[6a]-2:O[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(O[5]C[5])	N[5,6a](C[5,6a]N[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]H)	O[5](C[5,6a]N[5,6a]N[6a])(C[5]C[6a]C[5])	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(O[5]C[5]){2|C<3>,3|H<1>}	N[5,6a](C[5,6a]N[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]H){1|H<1>,2|C<3>}	O[5](C[5,6a]N[5,6a]N[6a])(C[5]C[6a]C[5]){1|H<1>,4|C<3>}	109.9090	0.000	1	109.9090	0.000	1	109.9090	0.000	1	109.9090	0.000	1	111.9522	4.300	12	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	3:2:2:	4:3:3:	3:4:	N[5,6a]-3:N[6a]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](N[5,6a]C[5,5]C[6a])(N[6a]C[6a])(O[5]C[5,5])	N[5,6a](C[5,5]C[5,5]C[5]H)(C[5,6a]N[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,6a]N[5,6a]N[6a])(C[5,5]C[5,5]C[5]H)	C[5,6a](N[5,6a]C[5,5]C[6a])(N[6a]C[6a])(O[5]C[5,5]){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	N[5,6a](C[5,5]C[5,5]C[5]H)(C[5,6a]N[6a]O[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O[5](C[5,6a]N[5,6a]N[6a])(C[5,5]C[5,5]C[5]H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	111.8020	0.000	1	111.8020	0.000	1	111.1007	0.499	3	111.1007	0.499	3	111.9522	4.300	12	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	3:2:2:	4:3:3:	3:4:	N[5,6a]-3:N[6a]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](N[5,6a]C[5,5]C[6a])(N[6a]C[6a])(O[5]C[5,5])	N[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]N[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,6a]N[5,6a]N[6a])(C[5,5]C[5,5]C[5]C)	C[5,6a](N[5,6a]C[5,5]C[6a])(N[6a]C[6a])(O[5]C[5,5]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]N[6a]O[5])(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>}	O[5](C[5,6a]N[5,6a]N[6a])(C[5,5]C[5,5]C[5]C){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	111.1110	0.000	1	111.1110	0.000	1	111.1007	0.499	3	111.1007	0.499	3	111.9522	4.300	12	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	3:2:2:	4:3:3:	3:4:	N[5,6a]-3:N[6a]-2:O[5]-2:	C[5,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,5]-4:	C[5,6a](N[5,6a]C[5,5]C[6a])(N[6a]C[6a])(O[5]C[5,5])	N[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]N[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,6a]N[5,6a]N[6a])(C[5,5]C[5,5]C[5]H)	C[5,6a](N[5,6a]C[5,5]C[6a])(N[6a]C[6a])(O[5]C[5,5]){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	N[5,6a](C[5,5]C[5,5]O[5]H)(C[5,6a]N[6a]O[5])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	O[5](C[5,6a]N[5,6a]N[6a])(C[5,5]C[5,5]C[5]H){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	110.3890	0.000	1	110.3890	0.000	1	111.1007	0.499	3	111.1007	0.499	3	111.9522	4.300	12	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O[5]C[5])	N[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]O[5])(C[5]C[5]H)	O[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])	C[5,6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	N[5,6a](C[5,6a]C[5,6a]C[5])(C[5,6a]C[6a]O[5])(C[5]C[5]H){2|C<3>,2|C<4>,3|H<1>}	O[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5]){2|H<1>,4|C<3>}	109.4020	0.000	1	109.4020	0.000	1	109.4020	0.000	1	109.7883	0.360	3	111.9522	4.300	12	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]C)(O[5]C[5])	N[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]C)	O[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]N)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]C)(O[5]C[5]){1|N<2>,2|C<3>,2|H<1>}	N[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]N){1|C<4>,3|C<3>}	110.4800	0.000	1	110.4800	0.000	1	109.9815	0.497	2	109.7883	0.360	3	111.9522	4.300	12	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:O[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(O[5]C[5])	N[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]H)	O[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(O[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	N[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	O[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5]){2|H<1>,4|C<3>}	109.4830	0.000	1	109.4830	0.000	1	109.9815	0.497	2	109.7883	0.360	3	111.9522	4.300	12	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	3:3:2:	3:4:2:	3:4:	C[6a,6a]-3:N[5,6a]-3:O[5]-2:	C[5,6a]-3:C[3,5]-4:N[6a]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[3,5]N[6a])(O[5]C[5])	N[5,6a](C[5,6a]C[6a,6a]O[5])(C[3,5]C[3]2C[5])(N[6a]C[6a])	O[5](C[5,6a]C[6a,6a]N[5,6a])(C[5]C[3,5]C[6a]2)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[3,5]N[6a])(O[5]C[5]){1|H<1>,2|C<4>,5|C<3>}	N[5,6a](C[5,6a]C[6a,6a]O[5])(C[3,5]C[3]2C[5])(N[6a]C[6a]){1|O<1>,4|C<3>,4|H<1>}	O[5](C[5,6a]C[6a,6a]N[5,6a])(C[5]C[3,5]C[6a]2){1|N<2>,2|C<4>,6|C<3>}	113.9850	0.000	1	113.9850	0.000	1	113.9850	0.000	1	113.9850	0.000	1	111.9522	4.300	12	112.4745	5.701	22
727	813	976	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	O[5]	4:3:2:	4:3:4:	3:4:	B[6a]-4:N[5,6a]-3:O[5]-2:	B[6a]-4:C[5,6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](B[6a]C[5,6a]C[6a]C)(N[5,6a]B[6a]C[5])(O[5]C[5])	N[5,6a](B[6a]N[5,6a]C[6a]2)(C[5,6a]B[6a]O[5])(C[5]C[5]CC)	O[5](C[5,6a]N[5,6a]B[6a])(C[5]C[5]HH)	C[5,6a](B[6a]C[5,6a]C[6a]C)(N[5,6a]B[6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[5,6a](B[6a]N[5,6a]C[6a]2)(C[5,6a]B[6a]O[5])(C[5]C[5]CC){2|C<4>,2|H<1>,6|C<3>}	O[5](C[5,6a]N[5,6a]B[6a])(C[5]C[5]HH){1|B<4>,2|C<3>,3|C<4>}	114.2163	0.429	4	114.2163	0.184	4	114.2163	0.184	4	114.2163	0.184	4	111.9522	4.300	12	112.4745	5.701	22
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a,5a]	S	3:2:1:	3:3:3:	3:	N[5a,5a]-3:S[5a]-2:S-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S)	S(C[5a]N[5a,5a]S[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S){1|N<2>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]S[5a]S){1|H<1>,3|C<3>}	S(C[5a]N[5a,5a]S[5a])	126.5270	0.000	1	126.5270	0.000	1	126.5270	0.000	1	126.5270	0.000	1	126.5270	0.000	1	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:2:4:	3:	N[5a]-3:N[5a]-2:S-1:	C[5a]-3:N[5a]-2:C-4:	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])(CCHH)	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])(CCHH)	S(C[5a]N[5a]2)	126.0320	0.000	1	126.0320	0.000	1	126.0320	0.000	1	126.0320	0.000	1	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:1:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	S(C[5a]N[5a]S[5a])	126.2689	0.428	15	126.2689	0.183	15	126.2689	0.183	15	126.2689	0.183	15	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:2:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC){1|H<1>}	S(C[5a]N[5a]S[5a])	125.1510	0.000	1	125.1510	0.000	1	125.1510	0.000	1	125.1510	0.000	1	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:3:	3:	N[5a]-3:N[5a]-2:S-1:	C[5a]-3:C[5a]-3:C[6a]-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)(C[6a]C[6a]2)	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)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|C<4>}	S(C[5a]N[5a]2)	126.5850	0.000	1	126.5850	0.000	1	127.0460	0.425	2	127.2664	0.296	7	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:3:	3:	N[5a]-3:N[5a]-2:S-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(S)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2)	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]C)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)	127.5070	0.000	1	127.5070	0.000	1	127.0460	0.425	2	127.2664	0.296	7	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:3:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	S(C[5a]N[5a]S[5a])	127.3546	0.551	5	127.3546	0.304	5	127.3546	0.304	5	127.2664	0.296	7	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S)	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S){1|C<3>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH){1|C<3>,1|S<2>}	S(C[5a]N[5a]S[5a])	127.0957	0.371	4	127.0957	0.137	4	127.0957	0.137	4	126.6521	0.457	39	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	S(C[5a]N[5a]S[5a])	126.5400	0.637	31	126.5400	0.406	31	126.6014	0.473	35	126.6521	0.457	39	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH){1|C<3>}	S(C[5a]N[5a]S[5a])	127.8575	0.293	2	127.8575	0.086	2	126.6014	0.473	35	126.6521	0.457	39	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CH3)	S(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CH3){1|C<3>}	S(C[5a]N[5a]S[5a])	126.2970	0.607	2	126.2970	0.368	2	126.6014	0.473	35	126.6521	0.457	39	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){1|C<4>,1|O<1>}	S(C[5a]N[5a]2)	127.5013	0.477	3	127.5013	0.228	3	127.0787	0.760	7	127.0787	0.760	7	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	S(C[5a]N[5a]2)	127.5260	0.000	1	127.5260	0.000	1	127.0787	0.760	7	127.0787	0.760	7	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	S(C[5a]N[5a]2)	127.7650	0.000	1	127.7650	0.000	1	127.0787	0.760	7	127.0787	0.760	7	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	S(C[5a]N[5a]2)	125.8780	0.127	2	125.8780	0.016	2	127.0787	0.760	7	127.0787	0.760	7	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S)	N[5a](C[5a]C[5a,6a]S)2(CCHH)	S(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S){1|H<1>,1|S<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]S)2(CCHH){2|C<3>}	S(C[5a]C[5a,6a]N[5a])	126.4085	0.049	2	126.4085	0.002	2	126.3937	0.378	4	125.3104	1.616	13	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S)	N[5a](C[5a]C[5a,6a]S)2(CC[6a]HH)	S(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(S){1|H<1>,1|S<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]S)2(CC[6a]HH){2|C<3>}	S(C[5a]C[5a,6a]N[5a])	126.3790	1.063	2	126.3790	1.131	2	126.3937	0.378	4	125.3104	1.616	13	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(S)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	S(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(S){1|C<3>,1|O<1>,1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|C<3>}	S(C[5a]C[5a]N[5a])	123.7022	0.280	4	123.7022	0.078	4	123.7022	0.078	4	125.3104	1.616	13	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH){1|C<3>,1|H<1>}	S(C[5a]N[5a]2)	125.1095	0.128	2	125.1095	0.016	2	125.7302	0.526	5	125.3104	1.616	13	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CC[6a]HH)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CC[6a]HH){1|C<3>,1|H<1>}	S(C[5a]N[5a]2)	125.8160	0.000	1	125.8160	0.000	1	125.7302	0.526	5	125.3104	1.616	13	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(S)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(S){1|N<2>,1|O<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3){1|C<4>,1|O<1>}	S(C[5a]N[5a]2)	126.8750	0.000	1	126.8750	0.000	1	125.7302	0.526	5	125.3104	1.616	13	126.4349	0.902	83	126.4360	0.891	84
727	813	977	0:SP2_SP-NON_SP2	C[5a]	N[5a]	S	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(S){1|N<2>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CH3){1|C<4>,1|N<2>}	S(C[5a]N[5a]2)	125.7410	0.000	1	125.7410	0.000	1	125.7302	0.526	5	125.3104	1.616	13	126.4349	0.902	83	126.4360	0.891	84
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,5a]	C	3:3:2:	3:3:3:	3:1:	N[5a,5a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(N)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(CN){1|N<3>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,4|C<3>}	C(C[5a]N[5a,5a]C[5a])(N)	124.5710	0.000	1	124.5710	0.000	1	124.5710	0.000	1	124.5710	0.000	1	124.5710	0.000	1	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6]	C	3:3:2:	3:3:4:	3:1:	N[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:N-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]N[5a,6]C[5a])(N)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CN){1|C<4>,3|C<3>,3|H<1>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	C(C[5a]N[5a,6]C[5a])(N)	121.0290	0.000	1	121.0290	0.000	1	121.0290	0.000	1	121.0290	0.000	1	123.0921	1.791	14	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6]	C	3:3:2:	3:4:3:	3:2:	N[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CSi)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<2>,2|C<3>,2|C<4>}	C(C[5a]N[5a,6]C[5a])(CSi)	124.1110	0.740	3	123.2227	1.064	7	123.2508	1.559	13	123.2508	1.559	13	123.0921	1.791	14	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6]	C	3:3:2:	3:4:3:	3:2:	N[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CSi)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CSi)	122.5565	0.618	4	123.2227	1.064	7	123.2508	1.559	13	123.2508	1.559	13	123.0921	1.791	14	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6]	C	3:3:2:	3:4:3:	3:2:	N[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Cl<1>,1|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a])	124.5785	2.174	2	124.5785	4.728	2	123.2508	1.559	13	123.2508	1.559	13	123.0921	1.791	14	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6]	C	3:3:2:	3:4:3:	3:2:	N[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CSi)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|H<1>}	C(C[5a]N[5a,6]C[5a])(CSi)	123.2895	0.904	2	122.6360	0.850	4	123.2508	1.559	13	123.2508	1.559	13	123.0921	1.791	14	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6]	C	3:3:2:	3:4:3:	3:2:	N[5a,6]-3:C[5a]-3:C-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CSi)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CSi)	121.9825	0.155	2	122.6360	0.850	4	123.2508	1.559	13	123.2508	1.559	13	123.0921	1.791	14	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6a]	C	3:3:2:	3:3:2:	3:1:	N[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:N-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(N[6a]C[6a])	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(N)	122.5080	0.000	1	122.5080	0.000	1	121.8440	0.882	2	121.8440	0.882	2	122.1410	5.286	8	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6a]	C	3:3:2:	3:3:2:	3:1:	N[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:N-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(N[6a]C[6a])	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CN){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(N)	121.1800	0.000	1	121.1800	0.000	1	121.8440	0.882	2	121.8440	0.882	2	122.1410	5.286	8	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6a]	C	3:3:2:	3:3:3:	3:1:	N[5a,6a]-3:C[5,5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CN)	N[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5,5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CN){1|C<4>,3|C<3>,3|H<1>}	N[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5,5a])(N)	120.2770	0.000	1	120.2770	0.000	1	120.2770	0.000	1	122.2400	7.178	6	122.1410	5.286	8	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6a]	C	3:3:2:	3:3:3:	3:1:	N[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(N)	123.4575	0.292	2	123.4575	0.085	2	122.6326	7.816	5	122.2400	7.178	6	122.1410	5.286	8	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6a]	C	3:3:2:	3:3:3:	3:1:	N[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN){1|F<1>,1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|F<1>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(N)	119.8880	0.105	2	119.8880	0.011	2	122.6326	7.816	5	122.2400	7.178	6	122.1410	5.286	8	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a,6a]	C	3:3:2:	3:3:3:	3:1:	N[5a,6a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]N[5a,6a]C[5a])(N)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN){1|C<4>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(N)	126.4720	0.000	1	126.4720	0.000	1	122.6326	7.816	5	122.2400	7.178	6	122.1410	5.286	8	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:2:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:C-2:	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)(CC)	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)(CC){1|H<1>}	C(C[5a]N[5a]2)(CC[6a])	120.7760	0.000	1	120.7760	0.000	1	120.7760	0.000	1	120.7760	0.000	1	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:4:	3:1:	N[5a]-3:N[5a]-2:C-2:	C[5a,6a]-3:C[5a]-3:C-4:	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]N[6a])(C[5a]N[5a]C)(CC[6a]HH)	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]N[6a])(C[5a]N[5a]C)(CC[6a]HH){2|C<3>}	C(C[5a]N[5a]2)(N)	122.5470	0.000	1	122.5470	0.000	1	122.5470	0.000	1	122.5470	0.000	1	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:C-4:	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)(CCHH)	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)(CCHH){1|H<1>}	C(C[5a]N[5a]2)(CI)	123.0940	0.000	1	123.0940	0.000	1	123.1141	0.802	13	123.1141	0.802	13	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:C-4:	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)(CH3)	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)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CC)	123.3035	1.043	4	123.3035	1.088	4	123.1141	0.802	13	123.1141	0.802	13	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:C-4:	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)(CH3)	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)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CC[6a])	122.0245	0.528	2	122.0245	0.279	2	123.1141	0.802	13	123.1141	0.802	13	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:C-4:	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)(CH3)	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)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CI)	123.3543	0.802	6	123.3543	0.643	6	123.1141	0.802	13	123.1141	0.802	13	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:2:2:	3:4:3:	3:2:	N[5a]-3:N[5a]-2:C-2:	C[5a,6a]-3:C[5]-4: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]N[6a])(C[5]C[5]O[5]H)(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]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5a]N[5a]2)(CSi)	124.0190	0.000	1	124.0190	0.000	1	124.0190	0.000	1	124.0190	0.000	1	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:2:3:	3:2:	C[5a,6a]-3:N[5a]-3:C-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CC)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC)	C(C[5a]C[5a,6a]N[5a])(CC[3])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CC){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[3])	121.6070	0.000	1	121.6070	0.000	1	121.6070	0.000	1	121.6070	0.000	1	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(CN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(CN){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(N)	120.5350	0.000	1	120.5350	0.000	1	122.6770	9.176	2	122.6770	9.176	2	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CN)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<2>}	C(C[5a]C[5a]N[5a])(N)	124.8190	0.000	1	124.8190	0.000	1	122.6770	9.176	2	122.6770	9.176	2	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:2:4:	3:2:	C[5a,6a]-3:N[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CC)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	C(C[5a]C[5a,6a]N[5a])(CC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CC){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[6a])	122.2220	0.000	1	122.2220	0.000	1	122.2220	0.000	1	122.5740	0.357	5	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:2:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-2:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC){2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a])	122.2495	0.419	2	122.2495	0.176	2	122.6620	0.424	4	122.5740	0.357	5	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:2:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CC)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH){1|C<2>}	C(C[5a]C[5a]N[5a])(CC[6a])	123.0745	0.646	2	123.0745	0.417	2	122.6620	0.424	4	122.5740	0.357	5	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CN)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CN){1|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(N)	119.7875	0.087	2	119.7875	0.008	2	119.7875	0.008	2	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(C)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(C)	123.2910	0.000	1	123.2910	0.000	1	123.2910	0.000	1	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH){1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(H)	143.5870	0.000	1	143.5870	0.000	1	143.5870	0.000	1	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(N)	121.7950	0.065	2	121.7950	0.004	2	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	C(C[5a]C[5a]N[5a])(N)	125.1610	0.000	1	125.1610	0.000	1	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CN){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C)2(H){1|Cl<1>,1|O<2>}	C(C[5a]C[5a]N[5a])(N)	122.8120	0.000	1	122.8120	0.000	1	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(N)	120.1950	1.780	2	120.1950	3.170	2	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<2>}	C(C[5a]C[5a]N[5a])(N)	123.5310	0.000	1	123.5310	0.000	1	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<2>}	C(C[5a]C[5a]N[5a])(N)	124.2920	0.000	1	124.2920	0.000	1	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	123.9830	0.652	4	123.9830	0.425	4	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|N<3>}	C(C[5a]C[5a]N[5a])(N)	123.6070	0.052	2	123.6070	0.003	2	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C(C[5a]C[5a]N[5a])(N)	122.2950	0.000	1	122.2950	0.000	1	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(N)	123.1410	0.007	3	123.1410	0.000	3	123.0356	2.052	18	123.6860	22.339	22	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(CC)	121.7930	0.000	1	121.7930	0.000	1	121.7930	0.000	1	122.5344	1.966	10	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CSi)	120.3250	0.304	2	120.3250	0.092	2	120.3250	0.092	2	122.5344	1.966	10	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(CC[5a])	123.3625	0.863	2	123.3625	0.745	2	123.2716	0.580	7	122.5344	1.966	10	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(CC[6a])	122.9940	0.955	3	122.9940	0.913	3	123.2716	0.580	7	122.5344	1.966	10	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a])	123.5970	0.672	2	123.5970	0.451	2	123.2716	0.580	7	122.5344	1.966	10	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:2:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(CN)	N[5a](C[5a]C[5a,6a]2)(C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(CN){4|C<3>}	N[5a](C[5a]C[5a,6a]2)(C[5a]C[5a]C)(N[5a]N[5a]){1|N<3>,4|C<3>}	C(C[5a]C[5a]N[5a])(N)	121.5200	0.000	1	121.5200	0.000	1	121.5200	0.000	1	121.5200	0.000	1	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CN)	N[5a](C[5a]C[5a,6a]C)2(C[6a]C[6a]2)	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CN){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]N[5a])(N)	122.9010	0.000	1	122.9010	0.000	1	122.9010	0.000	1	122.6764	3.723	7	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO){2|H<1>}	C(C[5a]C[5a]N[5a])(N)	123.9740	0.000	1	123.9740	0.000	1	123.9740	0.000	1	122.6764	3.723	7	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:C-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CN)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CN){1|C<3>,1|C<4>,2|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(C[6a]N[6a]2){1|C<4>,3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(N)	124.9070	0.000	1	124.9070	0.000	1	124.9070	0.000	1	122.6764	3.723	7	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:N-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN){1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(N)	122.0900	0.000	1	122.0900	0.000	1	122.0900	0.000	1	122.6764	3.723	7	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]N)(CN){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(N)	118.8040	0.000	1	118.8040	0.000	1	121.6210	5.970	3	122.6764	3.723	7	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(N)	123.0295	0.192	2	123.0295	0.037	2	121.6210	5.970	3	122.6764	3.723	7	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:2:	N[5a]-3:C[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CSi)	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	120.3968	2.757	5	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:2:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CC)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CC)	119.5000	0.000	1	119.5000	0.000	1	120.6617	3.209	4	120.3968	2.757	5	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:2:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC){1|C<2>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){2|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(CSi)	122.1865	0.251	2	122.1865	0.063	2	120.6617	3.209	4	120.3968	2.757	5	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:3:	3:2:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(CC)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(CC){1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|Si<4>,1|N<3>,2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CSi)	118.7740	0.000	1	118.7740	0.000	1	120.6617	3.209	4	120.3968	2.757	5	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	121.9610	0.950	2	121.9610	0.903	2	121.9610	0.903	2	123.0261	2.965	11	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:N-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	124.0000	0.000	1	124.0000	0.000	1	124.0000	0.000	1	123.0261	2.965	11	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]F)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]C)(CN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC3){1|F<1>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	127.3000	0.000	1	127.3000	0.000	1	123.1706	3.623	8	123.0261	2.965	11	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]CH)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]CH){2|H<1>}	C(C[5a]C[5a]N[5a])(N)	122.1110	0.000	1	122.1110	0.000	1	123.1706	3.623	8	123.0261	2.965	11	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(N)	122.3050	0.524	3	122.3050	0.275	3	123.1706	3.623	8	123.0261	2.965	11	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<2>}	C(C[5a]C[5a]N[5a])(N)	124.6090	0.000	1	124.6090	0.000	1	123.1706	3.623	8	123.0261	2.965	11	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(N)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CN){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HH){1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(N)	122.2150	0.701	2	122.2150	0.492	2	123.1706	3.623	8	123.0261	2.965	11	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a,6a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CC)	N[5a](C[5a]C[5a,6a]C)2(CH3)	C(C[5a]C[5a,6a]N[5a])(CSi)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]C)2(CH3){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(CSi)	121.5780	0.880	2	121.5780	0.774	2	121.5780	0.774	2	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CC[6a]HH){2|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(CC)	121.1550	0.000	1	121.1550	0.000	1	121.9925	1.403	2	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC){2|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3){2|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(CC)	122.8300	0.000	1	122.8300	0.000	1	121.9925	1.403	2	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<2>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC)	122.9390	0.327	2	122.9390	0.107	2	121.1478	4.594	4	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CSi)	120.0050	0.000	1	120.0050	0.000	1	121.1478	4.594	4	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|I<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC)	118.7080	0.000	1	118.7080	0.000	1	121.1478	4.594	4	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC)	N[5a](C[5a]C[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(CSi)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(CSi)	120.7750	0.576	2	120.7750	0.331	2	122.8889	3.818	8	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CC){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<2>}	C(C[5a]C[5a]N[5a])(CC[6a])	123.5935	1.702	6	123.5935	2.896	6	122.8889	3.818	8	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CC[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a])	123.6680	0.000	1	123.6680	0.000	1	123.6680	0.000	1	122.2654	3.366	17	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	4:3:2:	3:1:	C[5a,6a]-3:N[5a]-3:C-2:	B[5a]-4:C[5a]-3:N-2:	C[5a]-3:N-1:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]B[5a]N)(CN)	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]B[5a]N)(CN){2|F<1>,3|C<3>}	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(N)	119.0880	0.000	1	119.0880	0.000	1	121.6037	5.218	3	123.2264	4.090	7	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	4:3:2:	3:1:	C[5a,6a]-3:N[5a]-3:C-2:	B[5a]-4:C[5a]-3:N-2:	C[5a]-3:N-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]N)(CN)	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a])	C(C[5a]C[5a,6a]N[5a])(N)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]N)(CN){1|H<1>,2|C<3>,2|F<1>}	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(N)	122.8615	0.971	2	122.8615	0.943	2	121.6037	5.218	3	123.2264	4.090	7	122.7953	6.916	104	122.8008	6.194	127
727	813	983	0:SP2_SP1_SP2	C[5a]	N[5a]	C	3:3:2:	4:3:2:	3:1:	N[5a]-3:C[5a]-3:C-2:	C[3x6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:N-1:	C[5a](N[5a]C[3x6]N[5a])(C[5a]C[6a]N[5a])(CN)	N[5a](C[3x6]C[6,6]3)(C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(N)	C[5a](N[5a]C[3x6]N[5a])(C[5a]C[6a]N[5a])(CN){2|C<3>,3|C<4>}	N[5a](C[3x6]C[6,6]3)(C[5a]C[5a]C)(N[5a]N[5a]){1|C<3>,3|C<4>,6|H<1>}	C(C[5a]C[5a]N[5a])(N)	124.4435	0.304	4	124.4435	0.093	4	124.4435	0.093	4	123.2264	4.090	7	122.7953	6.916	104	122.8008	6.194	127
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	P	3:3:4:	3:3:3:	3:3:3:1:	N[5a,6a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]P)(C[6a]C[6a]H)	P(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)2(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2O){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]P)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,2|H<1>}	P(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)2(O)	121.8260	0.000	1	121.8260	0.000	1	121.8260	0.000	1	121.8260	0.000	1	121.8260	0.000	1	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:3:	3:3:3:4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:C[6a]-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)(C[6a]C[6a]2)	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)(C[6a]C[6a]2){2|C<3>,3|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(CH3)	127.8060	0.000	1	127.8060	0.000	1	127.8060	0.000	1	127.8060	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:3:	3:4:1:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:C[6a]-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)(C[6a]C[6a]2)	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)(C[6a]C[6a]2){2|C<3>,3|H<1>}	P(C[5a]N[5a]2)(CC3)(H)(O)	127.5040	0.000	1	127.5040	0.000	1	127.5040	0.000	1	127.5040	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:3:	3:4:4:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:C[6a]-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)(C[6a]C[6a]2)	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)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	P(C[5a]N[5a]2)(CC3)2(O)	127.2180	0.000	1	127.2180	0.000	1	127.2180	0.000	1	127.2180	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:3:	3:4:4:4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:P-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)(PCC)	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)(PCC){1|H<1>}	P(C[5a]N[5a]2)(CC3)2(CH3)	133.0890	0.000	1	133.0890	0.000	1	133.0890	0.000	1	133.0890	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:4:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a,6a]-3:C[5a]-3:C-4:	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)(CH3)	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)(CH3){1|H<1>,2|C<3>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(H)	122.0470	0.000	1	122.0470	0.000	1	122.0470	0.000	1	127.4813	23.176	6	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:4:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:C-4:	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)(CC3)	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)(CC3){1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(O)	131.8030	0.000	1	131.8030	0.000	1	131.8030	0.000	1	127.4813	23.176	6	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:4:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:C-4:	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)(CC3)	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)(CC3){1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(S)	131.9880	0.000	1	131.9880	0.000	1	131.9880	0.000	1	127.4813	23.176	6	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:4:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:C-4:	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)(CC3)	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)(CC3){1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(Se)	131.6350	0.000	1	131.6350	0.000	1	126.3500	21.761	3	127.4813	23.176	6	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:4:	3:3:3:1:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:C-4:	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)(CN[5a]HH)	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)(CN[5a]HH){1|H<1>}	P(C[5a]N[5a]2)(C[6a]C[6a]2)2(Se)	123.7075	1.275	2	123.7075	1.625	2	126.3500	21.761	3	127.4813	23.176	6	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:2:4:	3:3:4:	3:4:4:4:	N[5a]-3:N[5a]-2:P-4:	C[5a]-3:C[5a]-3:P-4:	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)(PPdCC)	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)(PPdCC){1|H<1>}	P(C[5a]N[5a]2)(CPdHH)(CC3)2	129.5260	0.153	2	129.5260	0.023	2	129.5260	0.023	2	129.5260	0.023	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:2:1:	3:2:2:1:	C[5,5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(PO3)	N[5a](C[5a]C[5,5a]P)(N[5a]C[5,5a])(H)	P(C[5a]C[5,5a]N[5a])(OC)2(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(PO3){3|C<3>}	N[5a](C[5a]C[5,5a]P)(N[5a]C[5,5a])(H){2|C<3>}	P(C[5a]C[5,5a]N[5a])(OC)2(O)	119.9460	0.000	1	119.9460	0.000	1	119.9460	0.000	1	119.4857	4.029	4	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:2:1:	3:2:2:1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(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]H)(PO3){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]P)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	P(C[5a]C[5a]N[5a])(OC)2(O)	117.3510	0.000	1	119.3323	5.903	3	119.3323	5.903	3	119.4857	4.029	4	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:2:1:	3:2:2:1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(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]H)(PO3){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)	120.3230	2.432	2	119.3323	5.903	3	119.3323	5.903	3	119.4857	4.029	4	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:2:3:	3:2:2:1:	C[5a,6a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(PO3)	N[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a])(C[6a]C[6a]2)	P(C[5a]C[5a,6a]N[5a])(OC)2(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(PO3){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	P(C[5a]C[5a,6a]N[5a])(OC)2(O)	126.5400	0.000	1	126.5400	0.000	1	126.5400	0.000	1	126.5400	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:2:4:	3:3:3:1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:C[6a]-3:Se-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2Se)	N[5a](C[5a]C[5a]P)(N[5a]C[5a])(CN[5a]HH)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(Se)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2Se){1|H<1>}	N[5a](C[5a]C[5a]P)(N[5a]C[5a])(CN[5a]HH){2|H<1>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(Se)	123.7995	0.821	2	123.7995	0.674	2	123.7995	0.674	2	123.7995	0.674	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:1:	3:2:2:1:	C[5a]-3:N[5a]-3:P-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(PO3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]P)(H)	P(C[5a]C[5a]N[5a])(OC)2(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(PO3){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]P)(H){1|H<1>,2|C<3>}	P(C[5a]C[5a]N[5a])(OC)2(O)	120.1760	0.000	1	120.1760	0.000	1	120.1760	0.000	1	122.3370	9.340	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:1:	3:2:2:1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PO3)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(H)	P(C[5a]C[5a]N[5a])(OC[5])2(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PO3){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(H){2|H<1>}	P(C[5a]C[5a]N[5a])(OC[5])2(O)	124.4980	0.000	1	124.4980	0.000	1	124.4980	0.000	1	122.3370	9.340	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:1:	3:2:4:4:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:C-4:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN)	N[5a](C[5a]C[5a]P)2(H)	P(C[5a]C[5a]N[5a])(NC[6a])(CCCH)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]P)2(H){2|H<1>}	P(C[5a]C[5a]N[5a])(NC[6a])(CCCH)2	120.3225	3.118	4	120.3225	9.721	4	120.3225	9.721	4	120.3225	9.721	4	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:1:	3:3:3:1:	C[5a]-3:N[5a]-3:P-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	117.7410	0.000	1	117.7410	0.000	1	117.7410	0.000	1	117.5095	0.107	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:1:	3:3:3:1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(PC[6a]2O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]P)(H)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(PC[6a]2O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]P)(H){1|C<4>,1|H<1>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	117.2780	0.000	1	117.2780	0.000	1	117.2780	0.000	1	117.5095	0.107	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:3:	3:2:4:4:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:C[5a]-3:Ga-3:	C[5a]-3:N-2:C-4:C-4:	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN)	N[5a](C[5a]C[5a]P)2(GaCl2)	P(C[5a]C[5a]N[5a])(NC[6a])(CCCH)2	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	N[5a](C[5a]C[5a]P)2(GaCl2){2|H<1>}	P(C[5a]C[5a]N[5a])(NC[6a])(CCCH)2	113.4825	0.474	2	113.4825	0.225	2	113.4825	0.225	2	113.4825	0.225	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:3:	3:3:3:4:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C[6a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2C)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(C[6a]C[6a]2)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]Cl)(PC[6a]2C){4|C<3>}	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cl<1>,2|C<4>,3|C<3>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(CH3)	125.4600	0.000	1	125.4600	0.000	1	125.4600	0.000	1	125.4600	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:3:	3:4:2:1:	N[5a]-3:C[5a]-3:P-4:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-2:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(PCOO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(C[6a]C[6a]2)	P(C[5a]C[5a]N[5a])(CC3)(OH)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(PCOO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(C[6a]C[6a]2){4|C<3>,4|H<1>}	P(C[5a]C[5a]N[5a])(CC3)(OH)(O)	127.6950	0.000	1	127.6950	0.000	1	127.6950	0.000	1	127.6950	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:4:	3:2:2:1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(PO3)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(CC[6a]HH)	P(C[5a]C[5a]N[5a])(OC)2(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(PO3){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(CC[6a]HH){1|C<3>,1|C<4>}	P(C[5a]C[5a]N[5a])(OC)2(O)	122.4260	0.000	1	122.4260	0.000	1	122.4260	0.000	1	122.4260	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:4:	3:3:3:1:	C[5a]-3:N[5a]-3:P-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(PC[6a]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(PC[6a]2O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3){1|H<1>,3|C<3>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	117.9880	0.000	1	117.9880	0.000	1	117.9880	0.000	1	120.1090	8.997	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:4:	3:3:3:1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C[6a]-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(PC[6a]2O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)(CCHH)	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]C)(PC[6a]2O){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)(CCHH){1|C<4>,2|C<3>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(O)	122.2300	0.000	1	122.2300	0.000	1	122.2300	0.000	1	120.1090	8.997	2	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:4:	3:4:1:1:	C[5a]-3:N[5a]-3:P-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:H-1:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(PCHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3)	P(C[5a]C[5a]N[5a])(CC3)(H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(PCHO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3){2|C<3>,2|H<1>}	P(C[5a]C[5a]N[5a])(CC3)(H)(O)	124.8160	0.000	1	124.8160	0.000	1	124.8160	0.000	1	124.8160	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	992	0:SP2_SP2_SP3	C[5a]	N[5a]	P	3:3:4:	3:3:4:	3:4:4:1:	C[5a]-3:N[5a]-3:P-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-4:C[6]-4:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(PC[6]2O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3)	P(C[5a]C[5a]N[5a])(C[6]C[6]2H)2(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(PC[6]2O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CH3){1|H<1>,3|C<3>}	P(C[5a]C[5a]N[5a])(C[6]C[6]2H)2(O)	122.7550	0.000	1	122.7550	0.000	1	122.7550	0.000	1	122.7550	0.000	1	123.4155	26.333	36	123.3725	25.669	37
727	813	997	5:SP2_SP2_SP3	C[5,5a]	N[5,5a]	Se[5]	3:3:2:	3:3:3:	3:3:	N[5,5a]-3:C[5a]-3:Se[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(Se[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]Se[5])(C[5]C[5]Se)	Se[5](C[5,5a]N[5,5a]C[5a])(C[5]C[6a]C[5])	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(Se[5]C[5]){1|Se<2>,3|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]Se[5])(C[5]C[5]Se){2|H<1>,3|C<3>}	Se[5](C[5,5a]N[5,5a]C[5a])(C[5]C[6a]C[5]){1|Se<2>,1|H<1>,4|C<3>}	110.9340	0.120	2	110.9340	0.014	2	110.9340	0.014	2	110.9340	0.014	2	110.9340	0.014	2	110.9340	0.014	2
727	813	998	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:4:1:	3:3:3:	3:2:4:4:	N[5a]-3:N[5a]-4:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-2:C-4:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]CC)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]CC)(O){1|N<2>,2|C<3>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,4|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3)2{1|C<3>,1|N<2>}	104.8140	0.000	1	104.8140	0.000	1	104.8140	0.000	1	104.8140	0.000	1	104.8140	0.000	1	104.8140	0.000	1
727	818	929	0:SP2_SP2_SP2	C[5,6a]	C[5]	S[6a]	3:2:3:	3:3:1:	3:3:	C[5,6a]-3:S[6a]-2:C[5]-3:	C[5,6a]-3:N[5]-3:O-1:	C[5a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]S[6a]C[5])(S[6a]C[5a,6a])(C[5]N[5]O)	C[5](C[5,6a]C[5,6a]S[6a])(N[5]C[5]C)(O)	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]S[6a]C[5])(S[6a]C[5a,6a])(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5,6a]C[5,6a]S[6a])(N[5]C[5]C)(O){1|C<3>,1|O<1>,1|S<2>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[5]){1|S<2>,2|C<3>,2|N<3>,2|O<1>}	119.4690	0.297	2	119.4690	0.088	2	119.4690	0.088	2	119.4690	0.088	2	119.4690	0.088	2	119.4690	0.088	2
727	818	933	0:SP2_SP2_SP2	C[5,6a]	C[5]	O[6a]	3:2:3:	3:2:1:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-3:	C[5,6a]-3:O[5]-2:O-1:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]O)	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(O)	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]O){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	121.5110	0.000	1	121.3585	0.047	2	121.3585	0.047	2	121.3585	0.047	2	121.7312	0.469	5	121.7312	0.469	5
727	818	933	0:SP2_SP2_SP2	C[5,6a]	C[5]	O[6a]	3:2:3:	3:2:1:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-3:	C[5,6a]-3:O[5]-2:O-1:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]O)	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(O)	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]O){2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]O[6a])(O[5]C[5])(O){2|C<3>,2|H<1>}	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	121.2060	0.000	1	121.3585	0.047	2	121.3585	0.047	2	121.3585	0.047	2	121.7312	0.469	5	121.7312	0.469	5
727	818	933	0:SP2_SP2_SP2	C[5,6a]	C[5]	O[6a]	3:2:3:	3:3:1:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(O[6a]C[6a])(C[5]N[5]O)	C[5](C[5,6a]C[5,6a]O[6a])(N[5]C[5]H)(O)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]C[6a]C[5])(O[6a]C[6a])(C[5]N[5]O){1|H<1>,2|C<3>,2|O<1>}	C[5](C[5,6a]C[5,6a]O[6a])(N[5]C[5]H)(O){1|O<1>,2|C<3>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	122.4540	0.132	2	122.4540	0.017	2	122.4540	0.017	2	122.4540	0.017	2	121.7312	0.469	5	121.7312	0.469	5
727	818	933	0:SP2_SP2_SP2	C[5,6a]	C[5]	O[6a]	3:2:3:	3:4:1:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-3:	C[5,6a]-3:C[5]-4:O-1:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a])(C[5]C[5]O)	C[5](C[5,6a]C[5,6a]O[6a])(C[5]C[5]HH)(O)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a])(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]O[6a])(C[5]C[5]HH)(O){1|O<2>,3|C<3>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O){1|O<1>,2|C<3>,2|C<4>}	121.0310	0.000	1	121.0310	0.000	1	121.0310	0.000	1	121.0310	0.000	1	121.7312	0.469	5	121.7312	0.469	5
727	863	998	0:SP2_SP2_SP3	C[5a]	O	N[5a]	3:4:1:	3:	3:2:4:4:	N[5a]-3:N[5a]-4:O-1:	C[5a]-3:	C[5a]-3:N[5a]-2:C-4:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]CC)(O)	O(C[5a]N[5a]2)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]CC)(O){1|N<2>,2|C<3>}	O(C[5a]N[5a]2)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3)2{1|C<3>,1|N<2>}	121.7830	0.000	1	121.7830	0.000	1	121.7830	0.000	1	121.7830	0.000	1	121.7830	0.000	1	121.7830	0.000	1
727	891	929	0:SP2_SP2_SP2	C[5,6a]	S[5]	S[6a]	3:2:2:	3:3:	3:3:	C[5,6a]-3:S[6a]-2:S[5]-2:	C[5,6a]-3:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(S[6a]C[6a,6a])(S[5]C[5])	S[5](C[5,6a]C[5,6a]S[6a])(C[5]C[5]N)	S[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]S[5])	C[5,6a](C[5,6a]C[6a]C[5])(S[6a]C[6a,6a])(S[5]C[5]){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]S[6a])(C[5]C[5]N){1|H<1>,3|C<3>}	S[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]S[5]){1|C<4>,1|H<1>,4|C<3>}	116.5950	0.000	1	116.5950	0.000	1	116.5950	0.000	1	116.5950	0.000	1	116.5950	0.000	1	116.5950	0.000	1
727	929	960	0:SP2_SP2_SP2	C[5,6a]	S[6a]	N[5]	3:2:2:	3:3:	3:2:	C[5,6a]-3:S[6a]-2:N[5]-2:	C[5a,6a]-3:C[5,6a]-3:	C[5,6a]-3:S[5]-2:	C[5,6a](C[5,6a]N[6a]S[5])(S[6a]C[5a,6a])(N[5]S[5])	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]N[5])	N[5](C[5,6a]C[5,6a]S[6a])(S[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(S[6a]C[5a,6a])(N[5]S[5]){2|C<3>}	S[6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]N[5]){1|C<4>,1|N<3>,2|N<2>,2|S<2>}	N[5](C[5,6a]C[5,6a]S[6a])(S[5]S[5]){1|C<3>,1|N<2>}	117.4270	0.000	1	117.4270	0.000	1	117.4270	0.000	1	117.4270	0.000	1	117.4270	0.000	1	117.4270	0.000	1
727	933	976	0:SP2_SP2_SP2	C[5,6a]	O[6a]	O[5]	3:2:2:	3:3:	4:3:	C[5,6a]-3:O[6a]-2:O[5]-2:	C[6a,6a]-3:C[5,6a]-3:	C[5,5,6]-4:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,6]C[6a])(O[6a]C[6a,6a])(O[5]C[5,5,6])	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]O[5])	O[5](C[5,5,6]C[5,6,6]C[5,6]C[5])(C[5,6a]C[5,6a]O[6a])	C[5,6a](C[5,6a]C[5,6]C[6a])(O[6a]C[6a,6a])(O[5]C[5,5,6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]O[5]){1|H<1>,2|C<4>,3|C<3>}	O[5](C[5,5,6]C[5,6,6]C[5,6]C[5])(C[5,6a]C[5,6a]O[6a]){2|H<1>,3|C<3>,5|C<4>}	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1	114.2980	0.000	1
730	410	944	0:SP2_SP-NON_SP1	As	As	I	2:1:1:	3:	3:	As-2:As-1:I-1:	As-3:	As-3:	As(AsI)(As)(I)	As(AsAsI)	I(AsAs2)	As(AsI)(As)(I)	As(AsAsI)	I(AsAs2)	90.3658	0.000	1	90.3658	0.000	1	90.3658	0.000	1	90.3658	0.000	1	90.3658	0.000	1	90.3658	0.000	1
730	410	990	0:SP2_SP1_SP2	As	As	As	2:1:1:	3:	3:1:	As-2:As-1:I-1:	As-3:	As-3:I-1:	As(AsI)(As)(I)	As(AsAsI)	As(AsAsI)(I)	As(AsI)(As)(I)	As(AsAsI)	As(AsAsI)(I)	98.7262	0.000	1	98.7262	0.000	1	98.7262	0.000	1	98.7262	0.000	1	98.7262	0.000	1	98.7262	0.000	1
730	430	921	0:SP3_SP-NON_SP3	As	Se	Se	2:2:1:	3:	3:3:	Se-2:Se-2:Se-1:	As-3:	As[6]-3:As-3:	As(SeAs[6])2(Se)	Se(AsSe2)	Se(As[6]Se[6]2)(AsSe2)	As(SeAs[6])2(Se)	Se(AsSe2)	Se(As[6]Se[6]2)(AsSe2)	103.1654	6.512	2	103.1654	42.404	2	103.1654	42.404	2	103.1654	42.404	2	103.1654	42.404	2	103.1654	42.404	2
730	474	474	0:SP3_SP3_SP3	As	C[5]	C[5]	4:4:4:	3:3:3:1:	3:3:3:1:	C[5]-4:C[5]-4:C[5]-4:	C[5]-3:C[5]-3:As-3:H-1:	C[5]-3:C[5]-3:As-3:H-1:	As(C[5]C[5]2H)3	C[5](C[5]C[5]C)2(AsC[5]2)(H)	C[5](C[5]C[5]C)2(AsC[5]2)(H)	As(C[5]C[5]2H)3	C[5](C[5]C[5]C)2(AsC[5]2)(H){2|C<4>}	C[5](C[5]C[5]C)2(AsC[5]2)(H){2|C<4>}	103.8439	6.697	3	103.8439	44.851	3	103.8439	44.851	3	103.8439	44.851	3	103.8439	44.851	3	103.8439	44.851	3
730	490	490	0:SP2_SP3_SP3	As	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	C[6a]-3:C-4:C-4:	As-3:H-1:H-1:H-1:	As-3:H-1:H-1:H-1:	As(C[6a]C[6a]2)(CH3)2	C(AsC[6a]C)(H)3	C(AsC[6a]C)(H)3	As(C[6a]C[6a]2)(CH3)2	C(AsC[6a]C)(H)3	C(AsC[6a]C)(H)3	101.4489	1.663	3	101.4489	2.765	3	101.4489	2.765	3	101.4489	2.765	3	99.2408	10.839	5	99.2408	10.839	5
730	490	490	0:SP2_SP3_SP3	As	C	C	3:4:4:	3:3:1:1:	3:3:1:1:	C[6a]-3:C-4:C-4:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:As-3:H-1:H-1:	As(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(AsC[6a]C)(H)2	C(C[6a]C[6a]2)(AsC[6a]C)(H)2	As(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(AsC[6a]C)(H)2	C(C[6a]C[6a]2)(AsC[6a]C)(H)2	95.9286	1.122	2	95.9286	1.260	2	95.9286	1.260	2	95.9286	1.260	2	99.2408	10.839	5	99.2408	10.839	5
730	490	490	0:SP3_SP3_SP3	As	C	C	3:4:4:	3:1:1:1:	3:1:1:1:	As-3:C-4:C-4:	As-3:F-1:F-1:F-1:	As-3:F-1:F-1:F-1:	As(AsCC)(CF3)2	C(AsAsC)(F)3	C(AsAsC)(F)3	As(AsCC)(CF3)2	C(AsAsC)(F)3	C(AsAsC)(F)3	94.4996	0.000	1	94.4996	0.000	1	94.4996	0.000	1	94.4996	0.000	1	98.7054	9.335	12	98.7054	9.335	12
730	490	490	0:SP3_SP3_SP3	As	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:Cl-1:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:As-3:H-1:H-1:	As(CC[6a]HH)2(Cl)	C(C[6a]C[6a]2)(AsClC)(H)2	C(C[6a]C[6a]2)(AsClC)(H)2	As(CC[6a]HH)2(Cl)	C(C[6a]C[6a]2)(AsClC)(H)2	C(C[6a]C[6a]2)(AsClC)(H)2	95.1992	0.000	1	95.1992	0.000	1	95.1992	0.000	1	98.0687	12.615	4	98.7054	9.335	12	98.7054	9.335	12
730	490	490	0:SP3_SP3_SP3	As	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:I-1:	As-3:As-3:H-1:H-1:	As-3:As-3:H-1:H-1:	As(CAsHH)2(I)	C(AsCI)(AsII)(H)2	C(AsCI)2(H)2	As(CAsHH)2(I)	C(AsCI)(AsII)(H)2	C(AsCI)2(H)2	101.1365	0.350	2	101.1365	0.123	2	101.1365	0.123	2	98.0687	12.615	4	98.7054	9.335	12	98.7054	9.335	12
730	490	490	0:SP3_SP3_SP3	As	C	C	4:4:1:	3:3:1:1:	3:3:1:1:	C-4:C-4:I-1:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:As-3:H-1:H-1:	As(CC[6a]HH)2(I)	C(C[6a]C[6a]2)(AsCI)(H)2	C(C[6a]C[6a]2)(AsCI)(H)2	As(CC[6a]HH)2(I)	C(C[6a]C[6a]2)(AsCI)(H)2	C(C[6a]C[6a]2)(AsCI)(H)2	94.8027	0.000	1	94.8027	0.000	1	94.8027	0.000	1	98.0687	12.615	4	98.7054	9.335	12	98.7054	9.335	12
730	490	490	0:SP3_SP3_SP3	As	C	C	4:4:1:	3:4:4:1:	3:4:4:1:	C-4:C-4:Cl-1:	As-3:Si-4:Si-4:H-1:	As-3:Si-4:Si-4:H-1:	As(CSi2H)2(Cl)	C(AsClC)(SiC3)2(H)	C(AsClC)(SiC3)2(H)	As(CSi2H)2(Cl)	C(AsClC)(SiC3)2(H)	C(AsClC)(SiC3)2(H)	103.1290	0.000	1	103.1290	0.000	1	103.1290	0.000	1	103.1290	0.000	1	98.7054	9.335	12	98.7054	9.335	12
730	490	490	0:SP3_SP3_SP3	As	C	C	4:4:2:	3:1:1:1:	3:1:1:1:	C-4:C-4:C-2:	As-3:H-1:H-1:H-1:	As-3:H-1:H-1:H-1:	As(CH3)2(CN)	C(AsCC)(H)3	C(AsCC)(H)3	As(CH3)2(CN)	C(AsCC)(H)3	C(AsCC)(H)3	98.3411	0.000	1	98.3411	0.000	1	98.3411	0.000	1	98.3411	0.000	1	98.7054	9.335	12	98.7054	9.335	12
730	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:P-4:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:As-3:H-1:H-1:	As(CC[6a]HH)2(PC[6a]2C)	C(C[6a]C[6a]2)(AsCP)(H)2	C(C[6a]C[6a]2)(AsCP)(H)2	As(CC[6a]HH)2(PC[6a]2C)	C(C[6a]C[6a]2)(AsCP)(H)2	C(C[6a]C[6a]2)(AsCP)(H)2	97.0065	0.000	1	97.0065	0.000	1	97.1980	0.073	2	97.1980	0.073	2	98.7054	9.335	12	98.7054	9.335	12
730	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:	3:3:1:1:	3:3:1:1:	C-4:C-4:P-4:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:As-3:H-1:H-1:	As(CC[6a]HH)2(PC[6a]CC)	C(C[6a]C[6a]2)(AsCP)(H)2	C(C[6a]C[6a]2)(AsCP)(H)2	As(CC[6a]HH)2(PC[6a]CC)	C(C[6a]C[6a]2)(AsCP)(H)2	C(C[6a]C[6a]2)(AsCP)(H)2	97.3895	0.000	1	97.3895	0.000	1	97.1980	0.073	2	97.1980	0.073	2	98.7054	9.335	12	98.7054	9.335	12
730	490	490	0:SP3_SP3_SP3	As	C	C	4:4:4:	4:3:3:1:	4:3:3:1:	C-4:C-4:C-4:	Si-4:As-3:C-3:H-1:	Si-4:As-3:C-3:H-1:	As(CSiCH)3	C(SiC3)(AsCC)(CCH)(H)	C(SiC3)(AsCC)(CCH)(H)	As(CSiCH)3	C(SiC3)(AsCC)(CCH)(H)	C(SiC3)(AsCC)(CCH)(H)	100.6082	2.274	3	100.6082	5.173	3	100.6082	5.173	3	100.6082	5.173	3	98.7054	9.335	12	98.7054	9.335	12
730	490	643	0:SP2_SP2_SP3	As	C	C[6a]	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	As-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(CCHH)	C(AsC[6a]2)(CAsHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]C)	As(C[6a]C[6a]2)2(CCHH)	C(AsC[6a]2)(CAsHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]C){1|C<3>,2|H<1>}	98.5541	1.963	2	98.5541	3.854	2	98.9681	2.021	4	98.9681	2.021	4	101.2140	3.177	21	101.2140	3.177	21
730	490	643	0:SP2_SP2_SP3	As	C	C[6a]	3:3:4:	3:4:1:1:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	As-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(CCHH)	C(AsC[6a]2)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]C)	As(C[6a]C[6a]2)2(CCHH)	C(AsC[6a]2)(CCHH)(H)2	C[6a](C[6a]C[6a]H)2(AsC[6a]C){1|C<3>,2|H<1>}	99.3820	1.235	2	99.3820	1.524	2	98.9681	2.021	4	98.9681	2.021	4	101.2140	3.177	21	101.2140	3.177	21
730	490	643	0:SP2_SP2_SP3	As	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:As-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	C(AsC[6a]As)(H)3	C[6a](C[6a]C[6a]H)2(AsAsC)	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	C(AsC[6a]As)(H)3	C[6a](C[6a]C[6a]H)2(AsAsC){1|C<3>,2|H<1>}	102.3280	0.000	1	102.3280	0.000	1	101.1098	1.533	3	102.0614	2.217	13	101.2140	3.177	21	101.2140	3.177	21
730	490	643	0:SP2_SP2_SP3	As	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:As-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	C(AsC[6a]As)(H)3	C[6a](C[6a]C[6a]H)2(AsAsC)	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	C(AsC[6a]As)(H)3	C[6a](C[6a]C[6a]H)2(AsAsC){1|C<3>,2|H<1>}	100.5007	0.917	2	100.5007	0.841	2	101.1098	1.533	3	102.0614	2.217	13	101.2140	3.177	21	101.2140	3.177	21
730	490	643	0:SP2_SP2_SP3	As	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(CH3)2	C(AsC[6a]C)(H)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(AsCC)	As(C[6a]C[6a]2)(CH3)2	C(AsC[6a]C)(H)3	C[6a](C[6a]C[6a]As)(C[6a]C[6a]H)(AsCC){1|C<3>,2|H<1>}	103.3323	0.947	6	103.3323	0.897	6	103.3323	0.897	6	102.0614	2.217	13	101.2140	3.177	21	101.2140	3.177	21
730	490	643	0:SP2_SP2_SP3	As	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:P-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(PC[6a]3)(CH3)	C(AsC[6a]P)(H)3	C[6a](C[6a]C[6a]H)2(AsCP)	As(C[6a]C[6a]2)(PC[6a]3)(CH3)	C(AsC[6a]P)(H)3	C[6a](C[6a]C[6a]H)2(AsCP){1|C<3>,2|H<1>}	101.0075	0.933	2	101.0075	0.870	2	100.8688	0.319	4	102.0614	2.217	13	101.2140	3.177	21	101.2140	3.177	21
730	490	643	0:SP2_SP2_SP3	As	C	C[6a]	3:4:4:	3:1:1:1:	3:3:3:	C[6a]-3:P-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(PC[6a]CC)(CH3)	C(AsC[6a]P)(H)3	C[6a](C[6a]C[6a]H)2(AsCP)	As(C[6a]C[6a]2)(PC[6a]CC)(CH3)	C(AsC[6a]P)(H)3	C[6a](C[6a]C[6a]H)2(AsCP){1|C<3>,2|H<1>}	100.7300	0.105	2	100.7300	0.011	2	100.8688	0.319	4	102.0614	2.217	13	101.2140	3.177	21	101.2140	3.177	21
730	490	643	0:SP2_SP2_SP3	As	C	C[6a]	3:4:4:	3:3:1:1:	3:3:3:	C[6a]-3:C-4:C-4:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(AsC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(AsCC)	As(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(AsC[6a]C)(H)2	C[6a](C[6a]C[6a]H)2(AsCC){1|C<3>,2|H<1>}	100.7060	0.324	4	100.7060	0.105	4	100.7060	0.105	4	100.7060	0.105	4	101.2140	3.177	21	101.2140	3.177	21
730	490	730	0:SP3_SP3_SP3	As	C	As	3:4:4:	3:1:1:1:	3:4:4:	As-3:C-4:C-4:	As-3:F-1:F-1:F-1:	As-3:C-4:C-4:	As(AsCC)(CF3)2	C(AsAsC)(F)3	As(AsCC)(CF3)2	As(AsCC)(CF3)2	C(AsAsC)(F)3	As(AsCC)(CF3)2	93.2415	1.859	2	93.2415	3.456	2	93.2415	3.456	2	93.2415	3.456	2	93.2415	3.456	2	93.2415	3.456	2
730	490	790	0:SP3_SP-NON_SP3	As	C	Cl	3:4:1:	3:1:1:1:	3:	N-3:C-4:Cl-1:	As-3:H-1:H-1:H-1:	As-3:	As(NC[6a]Si)(CH3)(Cl)	C(AsClN)(H)3	Cl(AsCN)	As(NC[6a]Si)(CH3)(Cl)	C(AsClN)(H)3	Cl(AsCN)	94.0633	0.553	2	94.0633	0.305	2	94.0633	0.305	2	94.0633	0.305	2	96.3409	10.543	8	96.3409	10.543	8
730	490	790	0:SP3_SP-NON_SP3	As	C	Cl	4:3:1:	3:1:1:1:	3:	C-4:N-3:Cl-1:	As-3:H-1:H-1:H-1:	As-3:	As(CH3)(NCC)(Cl)	C(AsClN)(H)3	Cl(AsCN)	As(CH3)(NCC)(Cl)	C(AsClN)(H)3	Cl(AsCN)	93.9558	0.188	2	93.9558	0.035	2	93.9558	0.035	2	93.9558	0.035	2	96.3409	10.543	8	96.3409	10.543	8
730	490	790	0:SP3_SP-NON_SP3	As	C	Cl	4:4:1:	3:3:1:1:	3:	C-4:C-4:Cl-1:	C[6a]-3:As-3:H-1:H-1:	As-3:	As(CC[6a]HH)2(Cl)	C(C[6a]C[6a]2)(AsClC)(H)2	Cl(AsCC)	As(CC[6a]HH)2(Cl)	C(C[6a]C[6a]2)(AsClC)(H)2	Cl(AsCC)	97.1257	1.717	2	97.1257	2.948	2	97.1257	2.948	2	97.1257	2.948	2	96.3409	10.543	8	96.3409	10.543	8
730	490	790	0:SP3_SP-NON_SP3	As	C	Cl	4:4:1:	3:4:4:1:	3:	C-4:C-4:Cl-1:	As-3:Si-4:Si-4:H-1:	As-3:	As(CSi2H)2(Cl)	C(AsClC)(SiC3)2(H)	Cl(AsCC)	As(CSi2H)2(Cl)	C(AsClC)(SiC3)2(H)	Cl(AsCC)	100.2185	4.178	2	100.2185	17.458	2	100.2185	17.458	2	100.2185	17.458	2	96.3409	10.543	8	96.3409	10.543	8
730	490	890	0:SP2_SP3_SP3	As	C	As	3:4:4:	3:1:1:1:	3:3:3:3:	C[6a]-3:As-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	C(AsC[6a]As)(H)3	As(C[6a]C[6a]2)3(AsC[6a]C)	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	C(AsC[6a]As)(H)3	As(C[6a]C[6a]2)3(AsC[6a]C)	91.2273	0.000	1	91.2273	0.000	1	91.2273	0.000	1	91.2273	0.000	1	94.4701	9.203	3	94.4701	9.203	3
730	490	890	0:SP2_SP3_SP3	As	C	As	3:4:4:	3:1:1:1:	3:3:4:4:	C[6a]-3:As-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:As-3:C-4:C-4:	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	C(AsC[6a]As)(H)3	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	C(AsC[6a]As)(H)3	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	96.0915	1.623	2	96.0915	2.633	2	96.0915	2.633	2	96.0915	2.633	2	94.4701	9.203	3	94.4701	9.203	3
730	490	909	0:SP2_SP2_SP3	As	C	S	2:2:4:	3:3:1:1:	3:3:	S-2:S-2:C-4:	As-3:As-3:H-1:H-1:	C[6a]-3:As-3:	As(SC[6a])2(CAsHH)	C(AsSS)2(H)2	S(C[6a]C[6a]N[6a])(AsCS)	As(SC[6a])2(CAsHH)	C(AsSS)2(H)2	S(C[6a]C[6a]N[6a])(AsCS)	97.2579	3.096	4	97.2579	9.588	4	97.2579	9.588	4	97.2579	9.588	4	97.2579	9.588	4	97.2579	9.588	4
730	490	944	0:SP3_SP-NON_SP3	As	C	I	4:1:1:	3:3:1:1:	3:	C-4:I-1:I-1:	As-3:As-3:H-1:H-1:	As-3:	As(CAsHH)(I)2	C(AsCI)(AsII)(H)2	I(AsCI)	As(CAsHH)(I)2	C(AsCI)(AsII)(H)2	I(AsCI)	97.4818	1.243	4	97.4818	1.546	4	97.4818	1.546	4	97.4818	1.546	4	97.2908	1.567	10	97.2908	1.567	10
730	490	944	0:SP3_SP-NON_SP3	As	C	I	4:4:1:	3:3:1:1:	3:	C-4:C-4:I-1:	As-3:As-3:H-1:H-1:	As-3:	As(CAsHH)2(I)	C(AsCI)(AsII)(H)2	I(AsCC)	As(CAsHH)2(I)	C(AsCI)(AsII)(H)2	I(AsCC)	96.0949	1.209	2	96.0949	1.461	2	96.7763	1.123	4	97.1634	1.844	6	97.2908	1.567	10	97.2908	1.567	10
730	490	944	0:SP3_SP-NON_SP3	As	C	I	4:4:1:	3:3:1:1:	3:	C-4:C-4:I-1:	As-3:As-3:H-1:H-1:	As-3:	As(CAsHH)2(I)	C(AsCI)2(H)2	I(AsCC)	As(CAsHH)2(I)	C(AsCI)2(H)2	I(AsCC)	97.4578	0.225	2	97.4578	0.051	2	96.7763	1.123	4	97.1634	1.844	6	97.2908	1.567	10	97.2908	1.567	10
730	490	944	0:SP3_SP-NON_SP3	As	C	I	4:4:1:	3:3:1:1:	3:	C-4:C-4:I-1:	C[6a]-3:As-3:H-1:H-1:	As-3:	As(CC[6a]HH)2(I)	C(C[6a]C[6a]2)(AsCI)(H)2	I(AsCC)	As(CC[6a]HH)2(I)	C(C[6a]C[6a]2)(AsCI)(H)2	I(AsCC)	97.9376	2.013	2	97.9376	4.052	2	97.9376	4.052	2	97.1634	1.844	6	97.2908	1.567	10	97.2908	1.567	10
730	490	956	0:SP3_SP2_SP3	As	C	N	3:4:1:	3:1:1:1:	3:4:3:	N-3:C-4:Cl-1:	As-3:H-1:H-1:H-1:	C[6a]-3:Si-4:As-3:	As(NC[6a]Si)(CH3)(Cl)	C(AsClN)(H)3	N(C[6a]C[6a]2)(SiCCN)(AsClC)	As(NC[6a]Si)(CH3)(Cl)	C(AsClN)(H)3	N(C[6a]C[6a]2)(SiCCN)(AsClC)	105.8630	0.000	1	105.8630	0.000	1	105.1685	0.965	2	105.1685	0.965	2	101.1991	21.346	4	101.1991	21.346	4
730	490	956	0:SP3_SP2_SP3	As	C	N	3:4:1:	3:1:1:1:	3:4:3:	N-3:C-4:Cl-1:	As-3:H-1:H-1:H-1:	C[6a]-3:Si-4:As-3:	As(NC[6a]Si)(CH3)(Cl)	C(AsClN)(H)3	N(C[6a]C[6a]2)(SiCCO)(AsClC)	As(NC[6a]Si)(CH3)(Cl)	C(AsClN)(H)3	N(C[6a]C[6a]2)(SiCCO)(AsClC)	104.4740	0.000	1	104.4740	0.000	1	105.1685	0.965	2	105.1685	0.965	2	101.1991	21.346	4	101.1991	21.346	4
730	490	956	0:SP3_SP2_SP3	As	C	N	4:3:1:	3:1:1:1:	3:4:3:	C-4:N-3:Cl-1:	As-3:H-1:H-1:H-1:	As-3:C-4:C-3:	As(CH3)(NCC)(Cl)	C(AsClN)(H)3	N(AsClC)(CH3)(CNO)	As(CH3)(NCC)(Cl)	C(AsClN)(H)3	N(AsClC)(CH3)(CNO)	97.2296	0.222	2	97.2296	0.049	2	97.2296	0.049	2	97.2296	0.049	2	101.1991	21.346	4	101.1991	21.346	4
730	490	983	0:SP3_SP1_SP3	As	C	C	4:4:2:	3:1:1:1:	3:1:	C-4:C-4:C-2:	As-3:H-1:H-1:H-1:	As-3:N-1:	As(CH3)2(CN)	C(AsCC)(H)3	C(AsCC)(N)	As(CH3)2(CN)	C(AsCC)(H)3	C(AsCC)(N)	94.7514	0.347	2	94.7514	0.120	2	94.7514	0.120	2	94.7514	0.120	2	94.7514	0.120	2	94.7514	0.120	2
730	490	992	0:SP2_SP3_SP3	As	C	P	3:4:4:	3:1:1:1:	3:3:3:3:	C[6a]-3:P-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(PC[6a]3)(CH3)	C(AsC[6a]P)(H)3	P(C[6a]C[6a]2)3(AsC[6a]C)	As(C[6a]C[6a]2)(PC[6a]3)(CH3)	C(AsC[6a]P)(H)3	P(C[6a]C[6a]2)3(AsC[6a]C)	93.9526	2.326	2	93.9526	5.409	2	93.9526	5.409	2	93.9526	5.409	2	95.3204	4.974	4	95.3204	4.974	4
730	490	992	0:SP2_SP3_SP3	As	C	P	3:4:4:	3:1:1:1:	3:3:4:4:	C[6a]-3:P-4:C-4:	As-3:H-1:H-1:H-1:	C[6a]-3:As-3:C-4:C-4:	As(C[6a]C[6a]2)(PC[6a]CC)(CH3)	C(AsC[6a]P)(H)3	P(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	As(C[6a]C[6a]2)(PC[6a]CC)(CH3)	C(AsC[6a]P)(H)3	P(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	96.6883	1.425	2	96.6883	2.029	2	96.6883	2.029	2	96.6883	2.029	2	95.3204	4.974	4	95.3204	4.974	4
730	490	992	0:SP3_SP3_SP3	As	C	P	4:4:4:	3:3:1:1:	3:3:3:4:	C-4:C-4:P-4:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:C[6a]-3:As-3:C-4:	As(CC[6a]HH)2(PC[6a]2C)	C(C[6a]C[6a]2)(AsCP)(H)2	P(C[6a]C[6a]2)2(AsCC)(CH3)	As(CC[6a]HH)2(PC[6a]2C)	C(C[6a]C[6a]2)(AsCP)(H)2	P(C[6a]C[6a]2)2(AsCC)(CH3)	98.2090	0.000	1	98.2090	0.000	1	98.2090	0.000	1	98.2090	0.000	1	99.9101	3.877	3	99.9101	3.877	3
730	490	992	0:SP3_SP3_SP3	As	C	P	4:4:4:	3:3:1:1:	3:3:4:4:	C-4:C-4:P-4:	C[6a]-3:As-3:H-1:H-1:	C[6a]-3:As-3:C-4:C-4:	As(CC[6a]HH)2(PC[6a]CC)	C(C[6a]C[6a]2)(AsCP)(H)2	P(C[6a]C[6a]2)(AsCC)(CH3)2	As(CC[6a]HH)2(PC[6a]CC)	C(C[6a]C[6a]2)(AsCP)(H)2	P(C[6a]C[6a]2)(AsCC)(CH3)2	100.7606	1.847	2	100.7606	3.413	2	100.7606	3.413	2	100.7606	3.413	2	99.9101	3.877	3	99.9101	3.877	3
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]Br)	C[6a](C[6a]C[6a]C)2(AsC[6a]Br)	As(C[6a]C[6a]2)2(Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]Br){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]Br){1|C<3>,2|H<1>}	103.1480	0.000	1	103.1480	0.000	1	103.1480	0.000	1	103.5920	0.397	4	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]Cl)	C[6a](C[6a]C[6a]C)2(AsC[6a]Cl)	As(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]Cl){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]Cl){1|C<3>,2|H<1>}	102.9800	0.000	1	102.9800	0.000	1	103.7400	0.463	3	103.5920	0.397	4	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:1:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]C)2(AsC[6a]Cl)	C[6a](C[6a]C[6a]C)2(AsC[6a]Cl)	As(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]C)2(AsC[6a]Cl){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]Cl){1|C<3>,2|H<1>}	104.1200	0.246	2	104.1200	0.061	2	103.7400	0.463	3	103.5920	0.397	4	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(AsC[6a]C)	C[6a](C[6a]C[6a]H)2(AsC[6a]C)	As(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(AsC[6a]C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]C){1|C<3>,2|H<1>}	102.8430	0.000	1	102.8430	0.000	1	102.8430	0.000	1	100.3521	6.143	5	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6a]O)	C[6a](C[6a]C[6a]H)2(AsC[6a]O)	As(C[6a]C[6a]2)2(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]O){1|C<3>,2|H<1>}	98.2554	0.000	1	98.2554	0.000	1	98.2554	0.000	1	100.3521	6.143	5	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(SAs)	C[6a](C[6a]C[6a]H)2(AsC[6a]S)	C[6a](C[6a]C[6a]H)2(AsC[6a]S)	As(C[6a]C[6a]2)2(SAs)	C[6a](C[6a]C[6a]H)2(AsC[6a]S){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]S){1|C<3>,2|H<1>}	97.3709	0.000	1	97.3709	0.000	1	100.2206	6.960	3	100.3521	6.143	5	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:2:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(SC[6a])	C[6a](C[6a]C[6a]H)2(AsC[6a]S)	C[6a](C[6a]C[6a]H)2(AsC[6a]S)	As(C[6a]C[6a]2)2(SC[6a])	C[6a](C[6a]C[6a]H)2(AsC[6a]S){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]S){1|C<3>,2|H<1>}	101.6455	1.319	2	101.6455	1.739	2	100.2206	6.960	3	100.3521	6.143	5	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:2:3:	3:2:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:N[6a]-2:As-3:	C[6a]-3:N[6a]-2:As-3:	As(C[6a]C[6a]N[6a])3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2)	As(C[6a]C[6a]N[6a])3	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6a]2){1|C<3>,2|H<1>}	98.8852	1.253	3	98.8852	1.571	3	98.8852	1.571	3	98.8852	1.571	3	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]As)	C[6a](C[6a]C[6a]H)2(AsC[6a]As)	As(C[6a]C[6a]2)2(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]As){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]As){1|C<3>,2|H<1>}	102.5480	0.000	1	102.5480	0.000	1	102.5480	0.000	1	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:As-3:	C[6a,6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])2(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])2(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|H<1>,1|P<3>,3|C<3>}	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|H<1>,1|P<3>,3|C<3>}	99.9758	0.000	1	99.9758	0.000	1	98.4293	2.778	10	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:As-3:	C[6a,6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])3	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|H<1>,1|P<3>,3|C<3>}	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|H<1>,1|P<3>,3|C<3>}	97.4707	1.165	3	97.4707	1.357	3	98.4293	2.778	10	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:As-3:	C[6a,6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|H<1>,1|N<3>,3|C<3>}	97.4137	1.693	3	98.6508	3.369	6	98.4293	2.778	10	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:As-3:	C[6a,6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])3	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){2|H<1>,3|C<3>}	99.8879	0.982	3	98.6508	3.369	6	98.4293	2.778	10	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	99.8103	0.363	4	99.8103	0.132	4	100.6310	12.600	10	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a]C[6a]C)2(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]C)2(AsC[6a]2){1|C<3>,2|H<1>}	102.8711	6.338	2	102.8126	25.167	4	100.6310	12.600	10	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a]C[6a]C)2(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C)2(AsC[6a]2){1|C<3>,2|H<1>}	102.7540	5.943	2	102.8126	25.167	4	100.6310	12.600	10	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])2(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])2(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsC[6a]2){1|H<1>,1|P<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	97.9093	0.977	2	97.9093	0.954	2	100.6310	12.600	10	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(AsC[6a]2)	C[6a](C[6a]C[6a]C)2(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]2){1|C<3>,2|H<1>}	104.2160	0.338	2	104.2160	0.114	2	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	96.8971	0.000	2	96.8971	0.000	2	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(AsC[6a]2){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	98.7735	1.342	4	98.7735	1.802	4	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2){1|C<3>,2|H<1>}	105.7057	1.180	3	105.7057	1.392	3	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	106.2720	2.533	2	106.2720	6.415	2	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]C)2(AsC[6a]2)	C[6a](C[6a]C[6a]C)2(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]C)2(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]2){1|C<3>,2|H<1>}	109.2213	3.089	6	109.2213	9.542	6	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(AsC[6a]2){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	99.4092	0.086	2	99.4092	0.007	2	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(AsC[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(AsC[6a]2){1|C<3>,2|H<1>}	97.9157	2.060	5	97.9157	4.243	5	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	99.1625	1.458	10	99.1625	2.124	10	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(AsC[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(AsC[6a]2){1|C<3>,2|H<1>}	97.7548	2.278	3	97.7548	5.191	3	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	100.3138	2.191	18	100.3138	4.802	18	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]F)(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]2)	As(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]Pt)(C[6a]C[6a]F)(AsC[6a]2){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]2){1|C<3>,2|H<1>}	100.7388	1.487	10	100.7388	2.212	10	101.0244	14.232	67	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(NC[6a]Ge)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	As(C[6a]C[6a]2)2(NC[6a]Ge)	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	102.6240	0.000	1	102.6240	0.000	1	103.1122	10.520	5	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(NC[6a]Ge[4])	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	As(C[6a]C[6a]2)2(NC[6a]Ge[4])	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	103.5590	0.000	1	103.5590	0.000	1	103.1122	10.520	5	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(NC[6a]In)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	As(C[6a]C[6a]2)2(NC[6a]In)	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	108.3890	0.000	1	108.3890	0.000	1	103.1122	10.520	5	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(NC[6a]Pb)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	As(C[6a]C[6a]2)2(NC[6a]Pb)	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	100.4945	0.305	2	100.4945	0.093	2	103.1122	10.520	5	100.8317	13.145	93	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(CCHH)	C[6a](C[6a]C[6a]H)2(AsC[6a]C)	C[6a](C[6a]C[6a]H)2(AsC[6a]C)	As(C[6a]C[6a]2)2(CCHH)	C[6a](C[6a]C[6a]H)2(AsC[6a]C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]C){1|C<3>,2|H<1>}	97.0971	1.224	2	97.0971	1.498	2	97.0971	1.498	2	99.7661	22.119	3	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	3:3:4:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(PC[6a]3)	C[6a](C[6a]C[6a]H)2(AsC[6a]P)	C[6a](C[6a]C[6a]H)2(AsC[6a]P)	As(C[6a]C[6a]2)2(PC[6a]3)	C[6a](C[6a]C[6a]H)2(AsC[6a]P){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(AsC[6a]P){1|C<3>,2|H<1>}	105.1040	0.000	1	105.1040	0.000	1	105.1040	0.000	1	99.7661	22.119	3	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	4:3:3:	3:3:3:	3:3:3:	C[5]-4:C[6a]-3:C[6a]-3:	As-3:C[6a]-3:C[6a]-3:	As-3:C[6a]-3:C[6a]-3:	As(C[5]C[5]2Fe)(C[6a]C[6a]2)2	C[6a](AsC[6a]C[5])(C[6a]C[6a]H)2	C[6a](AsC[6a]C[5])(C[6a]C[6a]H)2	As(C[5]C[5]2Fe)(C[6a]C[6a]2)2	C[6a](AsC[6a]C[5])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[6a](AsC[6a]C[5])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	96.8771	0.000	1	96.8771	0.000	1	96.8771	0.000	1	99.6017	7.118	3	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	4:3:3:	3:3:3:	3:3:3:	Ge[4]-4:C[6a]-3:C[6a]-3:	As-3:C[6a]-3:C[6a]-3:	As-3:C[6a]-3:C[6a]-3:	As(Ge[4]N[4]2Cl)(C[6a]C[6a]2)2	C[6a](AsC[6a]Ge[4])(C[6a]C[6a]C)2	C[6a](AsC[6a]Ge[4])(C[6a]C[6a]C)2	As(Ge[4]N[4]2Cl)(C[6a]C[6a]2)2	C[6a](AsC[6a]Ge[4])(C[6a]C[6a]C)2{1|C<3>,2|H<1>}	C[6a](AsC[6a]Ge[4])(C[6a]C[6a]C)2{1|C<3>,2|H<1>}	102.2090	0.000	1	102.2090	0.000	1	102.2090	0.000	1	99.6017	7.118	3	100.7949	12.250	111	100.7949	12.250	111
730	643	643	0:SP2_SP2_SP2	As	C[6a]	C[6a]	4:3:3:	3:3:3:	3:3:3:	Si[4]-4:C[6a]-3:C[6a]-3:	As-3:C[6a]-3:C[6a]-3:	As-3:C[6a]-3:C[6a]-3:	As(Si[4]N[4]2N)(C[6a]C[6a]2)2	C[6a](AsC[6a]Si[4])(C[6a]C[6a]C)2	C[6a](AsC[6a]Si[4])(C[6a]C[6a]C)2	As(Si[4]N[4]2N)(C[6a]C[6a]2)2	C[6a](AsC[6a]Si[4])(C[6a]C[6a]C)2{1|C<3>,2|H<1>}	C[6a](AsC[6a]Si[4])(C[6a]C[6a]C)2{1|C<3>,2|H<1>}	99.7191	0.000	1	99.7191	0.000	1	99.7191	0.000	1	99.6017	7.118	3	100.7949	12.250	111	100.7949	12.250	111
730	643	730	0:SP2_SP2_SP2	As	C[6a]	As	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]As)	As(C[6a]C[6a]2)2(AsC[6a]2)	As(C[6a]C[6a]2)2(AsC[6a]2)	C[6a](C[6a]C[6a]H)2(AsC[6a]As){1|C<3>,2|H<1>}	As(C[6a]C[6a]2)2(AsC[6a]2)	95.2467	0.304	2	95.2467	0.092	2	95.2467	0.092	2	95.2467	0.092	2	95.2467	0.092	2	95.2467	0.092	2
730	643	762	0:SP2_SP2_SP2	As	C[6a]	C[6]	3:3:1:	3:3:3:	3:2:2:	C[6a]-3:C[6]-3:I-1:	C[6a]-3:C[6a]-3:As-3:	As-3:C[6]-2:C[6]-2:	As(C[6a]C[6a]2)(C[6]C[6]2)(I)	C[6a](C[6a]C[6a]H)2(AsC[6]I)	C[6](AsC[6a]I)(C[6]C[6])2	As(C[6a]C[6a]2)(C[6]C[6]2)(I)	C[6a](C[6a]C[6a]H)2(AsC[6]I){1|C<3>,2|H<1>}	C[6](AsC[6a]I)(C[6]C[6])2{1|C<3>,2|H<1>}	101.6500	0.000	1	101.6500	0.000	1	101.6500	0.000	1	101.6500	0.000	1	99.1514	7.204	7	99.1514	7.204	7
730	643	762	0:SP2_SP2_SP2	As	C[6a]	C[6]	3:3:2:	3:3:3:	3:3:2:	C[6a]-3:C[6]-3:O-2:	C[6a]-3:C[6a]-3:As-3:	C[6]-3:As-3:C[6]-2:	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6]O)	C[6](C[6]C[6]H)(AsC[6a]O)(C[6]C[6])	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6]O){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(AsC[6a]O)(C[6]C[6]){1|C<3>,1|H<1>}	98.9214	0.000	1	98.2416	0.924	2	98.2416	0.924	2	98.2416	0.924	2	99.1514	7.204	7	99.1514	7.204	7
730	643	762	0:SP2_SP2_SP2	As	C[6a]	C[6]	3:3:2:	3:3:3:	3:3:2:	C[6a]-3:C[6]-3:O-2:	C[6a]-3:C[6a]-3:As-3:	C[6]-3:As-3:C[6]-2:	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6]O)	C[6](C[6]C[6]H)(AsC[6a]O)(C[6]C[6])	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6]O){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)(AsC[6a]O)(C[6]C[6]){1|C<3>,2|H<1>}	97.5618	0.000	1	98.2416	0.924	2	98.2416	0.924	2	98.2416	0.924	2	99.1514	7.204	7	99.1514	7.204	7
730	643	762	0:SP2_SP2_SP2	As	C[6a]	C[6]	3:3:3:	3:2:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	C[6a]-3:N[6a]-2:As-3:	As-3:N[6]-3:C[6]-3:	As(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6]2)	C[6](AsC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	As(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6]2){1|C<3>,1|C<4>,1|H<1>}	C[6](AsC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	98.9424	4.057	2	98.9424	16.458	2	98.9816	11.429	4	98.9816	11.429	4	99.1514	7.204	7	99.1514	7.204	7
730	643	762	0:SP2_SP2_SP2	As	C[6a]	C[6]	3:3:3:	3:2:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	C[6a]-3:N[6a]-2:As-3:	As-3:N[6]-3:C[6]-3:	As(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6]2)	C[6](AsC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H)	As(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(AsC[6]2){1|C<3>,1|C<4>,1|H<1>}	C[6](AsC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	99.0208	4.222	2	99.0208	17.822	2	98.9816	11.429	4	98.9816	11.429	4	99.1514	7.204	7	99.1514	7.204	7
730	643	790	0:SP2_SP-NON_SP2	As	C[6a]	Cl	3:1:1:	3:3:3:	3:	C[6a]-3:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:As-3:	As-3:	As(C[6a]C[6a]2)(Cl)2	C[6a](C[6a]C[6a]C)2(AsCl2)	Cl(AsC[6a]Cl)	As(C[6a]C[6a]2)(Cl)2	C[6a](C[6a]C[6a]C)2(AsCl2){1|C<3>,2|H<1>}	Cl(AsC[6a]Cl)	98.9021	1.807	2	98.9021	3.266	2	98.9021	3.266	2	98.9021	3.266	2	97.2003	14.302	8	97.2003	14.302	8
730	643	790	0:SP2_SP-NON_SP2	As	C[6a]	Cl	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6a]-3:As-3:	As-3:	As(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]Cl)	Cl(AsC[6a]2)	As(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]Cl){1|C<3>,2|H<1>}	Cl(AsC[6a]2)	100.0850	0.000	1	100.0850	0.000	1	96.6330	17.826	6	96.6330	17.826	6	97.2003	14.302	8	97.2003	14.302	8
730	643	790	0:SP2_SP-NON_SP2	As	C[6a]	Cl	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6a]-3:As-3:	As-3:	As(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]C)2(AsC[6a]Cl)	Cl(AsC[6a]2)	As(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]C)2(AsC[6a]Cl){1|C<3>,2|H<1>}	Cl(AsC[6a]2)	95.9426	4.325	5	95.9426	18.707	5	96.6330	17.826	6	96.6330	17.826	6	97.2003	14.302	8	97.2003	14.302	8
730	643	890	0:SP2_SP2_SP3	As	C[6a]	As	3:4:4:	3:3:3:	3:3:3:3:	C[6a]-3:As-4:C-4:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	C[6a](C[6a]C[6a]H)2(AsAsC)	As(C[6a]C[6a]2)3(AsC[6a]C)	As(C[6a]C[6a]2)(AsC[6a]3)(CH3)	C[6a](C[6a]C[6a]H)2(AsAsC){1|C<3>,2|H<1>}	As(C[6a]C[6a]2)3(AsC[6a]C)	94.9561	0.000	1	94.9561	0.000	1	94.9561	0.000	1	94.9561	0.000	1	94.0226	6.897	3	94.0226	6.897	3
730	643	890	0:SP2_SP2_SP3	As	C[6a]	As	3:4:4:	3:3:3:	3:3:4:4:	C[6a]-3:As-4:C-4:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:As-3:C-4:C-4:	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	C[6a](C[6a]C[6a]H)2(AsAsC)	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	As(C[6a]C[6a]2)(AsC[6a]CC)(CH3)	C[6a](C[6a]C[6a]H)2(AsAsC){1|C<3>,2|H<1>}	As(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	93.5559	3.534	2	93.5559	12.486	2	93.5559	12.486	2	93.5559	12.486	2	94.0226	6.897	3	94.0226	6.897	3
730	643	893	0:SP2_SP2_SP2	As	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:As-3:	As(C[6a]C[6a]2)(OC[6a])2	C[6a](C[6a]C[6a]H)2(AsOO)	O(C[6a]C[6a]N[6a])(AsC[6a]O)	As(C[6a]C[6a]2)(OC[6a])2	C[6a](C[6a]C[6a]H)2(AsOO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])(AsC[6a]O)	97.9287	0.944	2	97.9287	0.892	2	97.9287	0.892	2	97.9287	0.892	2	97.9287	0.892	2	97.9287	0.892	2
730	643	893	0:SP2_SP2_SP3	As	C[6a]	O	3:2:2:	3:3:3:	3:3:	C[6a]-3:O-2:O-2:	C[6a]-3:C[6a]-3:As-3:	As-3:As-3:	As(C[6a]C[6a]2)(OAs)2	C[6a](C[6a]C[6a]H)2(AsOO)	O(AsC[6a]O)2	As(C[6a]C[6a]2)(OAs)2	C[6a](C[6a]C[6a]H)2(AsOO){1|C<3>,1|H<1>,1|N<3>}	O(AsC[6a]O)2	94.2193	2.968	8	94.2193	8.811	8	94.2193	8.811	8	94.2193	8.811	8	94.7474	7.661	12	94.7474	7.661	12
730	643	893	0:SP2_SP2_SP3	As	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6]-3:O-2:	C[6a]-3:C[6a]-3:As-3:	As-4:As-3:	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6]O)	O(AsC[6a]C[6]Mo)(AsC[6a]C[6])	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6]O){1|C<3>,2|H<1>}	O(AsC[6a]C[6]Mo)(AsC[6a]C[6])	96.8870	0.477	2	96.8870	0.228	2	96.8870	0.228	2	95.8035	5.300	4	94.7474	7.661	12	94.7474	7.661	12
730	643	893	0:SP2_SP2_SP3	As	C[6a]	O	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:As-3:	As-4:As-3:	As(C[6a]C[6a]2)2(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6a]O)	O(AsC[6a]2Cr)(AsC[6a]2)	As(C[6a]C[6a]2)2(OAs)	C[6a](C[6a]C[6a]H)2(AsC[6a]O){1|C<3>,2|H<1>}	O(AsC[6a]2Cr)(AsC[6a]2)	94.7201	3.313	2	94.7201	10.978	2	94.7201	10.978	2	95.8035	5.300	4	94.7474	7.661	12	94.7474	7.661	12
730	643	907	0:SP2_SP2_SP3	As	C[6a]	Ge[4]	4:3:3:	3:3:3:	3:3:3:1:	Ge[4]-4:C[6a]-3:C[6a]-3:	As-3:C[6a]-3:C[6a]-3:	N[4]-3:N[4]-3:As-3:Cl-1:	As(Ge[4]N[4]2Cl)(C[6a]C[6a]2)2	C[6a](AsC[6a]Ge[4])(C[6a]C[6a]C)2	Ge[4](N[4]C[6a]Ge[4])2(AsC[6a]2)(Cl)	As(Ge[4]N[4]2Cl)(C[6a]C[6a]2)2	C[6a](AsC[6a]Ge[4])(C[6a]C[6a]C)2{1|C<3>,2|H<1>}	Ge[4](N[4]C[6a]Ge[4])2(AsC[6a]2)(Cl){1|As<3>,1|Cl<1>,4|C<3>}	103.6352	16.313	2	103.6352	266.101	2	103.6352	266.101	2	103.6352	266.101	2	103.6352	266.101	2	103.6352	266.101	2
730	643	909	0:SP2_SP2_SP2	As	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:As-3:	As(C[6a]C[6a]2)2(SC[6a])	C[6a](C[6a]C[6a]H)2(AsC[6a]S)	S(C[6a]C[6a]2)(AsC[6a]2)	As(C[6a]C[6a]2)2(SC[6a])	C[6a](C[6a]C[6a]H)2(AsC[6a]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(AsC[6a]2)	98.3668	2.688	4	98.3668	7.226	4	98.3668	7.226	4	98.3668	7.226	4	98.3668	7.226	4	98.3668	7.226	4
730	643	909	0:SP2_SP2_SP3	As	C[6a]	S	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:As-3:	As-4:As-3:	As(C[6a]C[6a]2)2(SAs)	C[6a](C[6a]C[6a]H)2(AsC[6a]S)	S(AsC[6a]2Mo)(AsC[6a]2)	As(C[6a]C[6a]2)2(SAs)	C[6a](C[6a]C[6a]H)2(AsC[6a]S){1|C<3>,2|H<1>}	S(AsC[6a]2Mo)(AsC[6a]2)	97.1546	6.411	2	97.1546	41.103	2	97.1546	41.103	2	97.1546	41.103	2	97.1546	41.103	2	97.1546	41.103	2
730	643	924	0:SP2_SP-NON_SP2	As	C[6a]	Br	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:As-3:	As-3:	As(C[6a]C[6a]2)2(Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]Br)	Br(AsC[6a]2)	As(C[6a]C[6a]2)2(Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]Br){1|C<3>,2|H<1>}	Br(AsC[6a]2)	101.4150	0.000	1	101.4150	0.000	1	100.1618	3.141	2	100.1618	3.141	2	100.1618	3.141	2	100.1618	3.141	2
730	643	924	0:SP2_SP-NON_SP2	As	C[6a]	Br	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:As-3:	As-3:	As(C[6a]C[6a]2)2(Br)	C[6a](C[6a]C[6a]C)2(AsC[6a]Br)	Br(AsC[6a]2)	As(C[6a]C[6a]2)2(Br)	C[6a](C[6a]C[6a]C)2(AsC[6a]Br){1|C<3>,2|H<1>}	Br(AsC[6a]2)	98.9086	0.000	1	98.9086	0.000	1	100.1618	3.141	2	100.1618	3.141	2	100.1618	3.141	2	100.1618	3.141	2
730	643	944	0:SP2_SP-NON_SP2	As	C[6a]	I	3:1:1:	3:3:3:	3:	C[6a]-3:I-1:I-1:	C[6a]-3:C[6a]-3:As-3:	As-3:	As(C[6a]C[6a]2)(I)2	C[6a](C[6a]C[6a]H)2(AsII)	I(AsC[6a]I)	As(C[6a]C[6a]2)(I)2	C[6a](C[6a]C[6a]H)2(AsII){1|C<3>,2|H<1>}	I(AsC[6a]I)	98.9719	3.032	2	98.9719	9.194	2	98.9719	9.194	2	98.9719	9.194	2	98.6755	4.861	3	98.6755	4.861	3
730	643	944	0:SP2_SP-NON_SP2	As	C[6a]	I	3:3:1:	3:3:3:	3:	C[6a]-3:C[6]-3:I-1:	C[6a]-3:C[6a]-3:As-3:	As-3:	As(C[6a]C[6a]2)(C[6]C[6]2)(I)	C[6a](C[6a]C[6a]H)2(AsC[6]I)	I(AsC[6a]C[6])	As(C[6a]C[6a]2)(C[6]C[6]2)(I)	C[6a](C[6a]C[6a]H)2(AsC[6]I){1|C<3>,2|H<1>}	I(AsC[6a]C[6])	98.0826	0.000	1	98.0826	0.000	1	98.0826	0.000	1	98.0826	0.000	1	98.6755	4.861	3	98.6755	4.861	3
730	643	951	0:SP2_SP-NON_SP2	As	C[6a]	H	3:1:1:	3:3:3:	3:	C[6a]-3:H-1:H-1:	C[6a,6a]-3:C[6a]-3:As-3:	As-3:	As(C[6a]C[6a,6a]C[6a])(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsHH)	H(AsC[6a]H)	As(C[6a]C[6a,6a]C[6a])(H)2	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(AsHH){1|H<1>,1|P<3>,3|C<3>}	H(AsC[6a]H)	92.7363	1.369	2	92.7363	1.875	2	92.7363	1.875	2	92.7363	1.875	2	92.7363	1.875	2	92.7363	1.875	2
730	643	956	0:SP2_SP2_SP2	As	C[6a]	N	3:3:3:	3:3:3:	3:3:2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:As-3:Ge-2:	As(C[6a]C[6a]2)2(NC[6a]Ge)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	N(C[6a]C[6a]2)(AsC[6a]2)(GeN)	As(C[6a]C[6a]2)2(NC[6a]Ge)	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(AsC[6a]2)(GeN)	103.0714	9.114	2	103.0714	83.066	2	103.0714	83.066	2	103.0714	83.066	2	103.7713	29.439	6	103.7713	29.439	6
730	643	956	0:SP2_SP2_SP2	As	C[6a]	N	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:Ge[4]-3:As-3:	As(C[6a]C[6a]2)2(NC[6a]Ge[4])	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	N(C[6a]C[6a]2)(Ge[4]N[4]2)(AsC[6a]2)	As(C[6a]C[6a]2)2(NC[6a]Ge[4])	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(Ge[4]N[4]2)(AsC[6a]2)	104.2690	6.809	2	104.2690	46.367	2	104.2690	46.367	2	104.2690	46.367	2	103.7713	29.439	6	103.7713	29.439	6
730	643	956	0:SP2_SP2_SP2	As	C[6a]	N	3:3:3:	3:3:3:	3:3:4:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:As-3:In-4:	As(C[6a]C[6a]2)2(NC[6a]In)	C[6a](C[6a]C[6a]C)2(AsC[6a]N)	N(C[6a]C[6a]2)(AsC[6a]2)(InCl3)	As(C[6a]C[6a]2)2(NC[6a]In)	C[6a](C[6a]C[6a]C)2(AsC[6a]N){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)(AsC[6a]2)(InCl3)	103.9735	4.026	2	103.9735	16.205	2	103.9735	16.205	2	103.9735	16.205	2	103.7713	29.439	6	103.7713	29.439	6
730	643	983	0:SP2_SP1_SP2	As	C[6a]	C	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:As-3:	As-3:C-2:	As(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(AsC[6a]C)	C(AsC[6a]2)(CP)	As(C[6a]C[6a]2)2(CC)	C[6a](C[6a]C[6a]H)2(AsC[6a]C){1|C<3>,2|H<1>}	C(AsC[6a]2)(CP)	97.9766	1.825	2	97.9766	3.330	2	97.9766	3.330	2	97.9766	3.330	2	97.9766	3.330	2	97.9766	3.330	2
730	643	990	0:SP2_SP2_SP2	As	C[6a]	As	3:2:2:	3:3:3:	3:3:	C[6a]-3:As-2:As-2:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:As-3:	As(C[6a]C[6a]2)(AsC[6a])2	C[6a](C[6a]C[6a]C)2(AsAs2)	As(C[6a]C[6a]2)(AsC[6a]As)	As(C[6a]C[6a]2)(AsC[6a])2	C[6a](C[6a]C[6a]C)2(AsAs2){1|C<3>,2|H<1>}	As(C[6a]C[6a]2)(AsC[6a]As)	113.0540	0.683	2	113.0540	0.467	2	113.0540	0.467	2	113.0540	0.467	2	113.0540	0.467	2	113.0540	0.467	2
730	643	992	0:SP2_SP2_SP3	As	C[6a]	P	3:3:4:	3:3:3:	3:3:3:3:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)2(PC[6a]3)	C[6a](C[6a]C[6a]H)2(AsC[6a]P)	P(C[6a]C[6a]2)3(AsC[6a]2)	As(C[6a]C[6a]2)2(PC[6a]3)	C[6a](C[6a]C[6a]H)2(AsC[6a]P){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(AsC[6a]2)	98.9378	1.353	2	98.9378	1.830	2	98.9378	1.830	2	98.9378	1.830	2	96.7851	6.406	6	96.7851	6.406	6
730	643	992	0:SP2_SP2_SP3	As	C[6a]	P	3:4:4:	3:3:3:	3:3:3:3:	C[6a]-3:P-4:C-4:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:C[6a]-3:C[6a]-3:As-3:	As(C[6a]C[6a]2)(PC[6a]3)(CH3)	C[6a](C[6a]C[6a]H)2(AsCP)	P(C[6a]C[6a]2)3(AsC[6a]C)	As(C[6a]C[6a]2)(PC[6a]3)(CH3)	C[6a](C[6a]C[6a]H)2(AsCP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)3(AsC[6a]C)	97.0297	0.042	2	97.0297	0.002	2	97.0297	0.002	2	97.0297	0.002	2	96.7851	6.406	6	96.7851	6.406	6
730	643	992	0:SP2_SP2_SP3	As	C[6a]	P	3:4:4:	3:3:3:	3:3:4:4:	C[6a]-3:P-4:C-4:	C[6a]-3:C[6a]-3:As-3:	C[6a]-3:As-3:C-4:C-4:	As(C[6a]C[6a]2)(PC[6a]CC)(CH3)	C[6a](C[6a]C[6a]H)2(AsCP)	P(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	As(C[6a]C[6a]2)(PC[6a]CC)(CH3)	C[6a](C[6a]C[6a]H)2(AsCP){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(AsC[6a]C)(CH3)2	94.3879	3.052	2	94.3879	9.314	2	94.3879	9.314	2	94.3879	9.314	2	96.7851	6.406	6	96.7851	6.406	6
730	643	996	0:SP2_SP2_SP3	As	C[6a]	Si[4]	4:3:3:	3:3:3:	3:3:3:2:	Si[4]-4:C[6a]-3:C[6a]-3:	As-3:C[6a]-3:C[6a]-3:	N[4]-3:N[4]-3:As-3:N-2:	As(Si[4]N[4]2N)(C[6a]C[6a]2)2	C[6a](AsC[6a]Si[4])(C[6a]C[6a]C)2	Si[4](N[4]C[4]C)2(AsC[6a]2)(NC[6a])	As(Si[4]N[4]2N)(C[6a]C[6a]2)2	C[6a](AsC[6a]Si[4])(C[6a]C[6a]C)2{1|C<3>,2|H<1>}	Si[4](N[4]C[4]C)2(AsC[6a]2)(NC[6a]){1|C<3>}	109.6215	13.204	2	109.6215	174.340	2	109.6215	174.340	2	109.6215	174.340	2	109.6215	174.340	2	109.6215	174.340	2
730	727	727	0:SP2_SP2_SP2	As	C[5a]	C[5a]	3:3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O[5a]-2:As-3:	C[5a]-3:O[5a]-2:As-3:	As(C[5a]C[5a]O[5a])3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(AsC[5a]2)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(AsC[5a]2)	As(C[5a]C[5a]O[5a])3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(AsC[5a]2){2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(AsC[5a]2){2|H<1>}	98.5732	1.871	3	98.5732	3.502	3	98.5732	3.502	3	98.5732	3.502	3	98.5732	3.502	3	98.5732	3.502	3
730	762	762	0:SP2_SP2_SP2	As	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	As-3:N[6]-3:C[6]-3:	As-3:N[6]-3:C[6]-3:	As(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](AsC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	C[6](AsC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H)	As(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](AsC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	C[6](AsC[6a]C[6])(N[6]C[6]Co)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	104.2180	0.000	1	104.2180	0.000	1	103.6500	0.645	2	103.6500	0.645	2	103.6500	0.645	2	103.6500	0.645	2
730	762	762	0:SP2_SP2_SP2	As	C[6]	C[6]	3:3:3:	3:3:3:	3:3:3:	C[6a]-3:C[6]-3:C[6]-3:	As-3:N[6]-3:C[6]-3:	As-3:N[6]-3:C[6]-3:	As(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](AsC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H)	C[6](AsC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H)	As(C[6a]C[6a]N[6a])(C[6]C[6]N[6])2	C[6](AsC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	C[6](AsC[6a]C[6])(N[6]C[6]Ni)(C[6]C[6]H){1|C<3>,1|C<4>,1|H<1>}	103.0820	0.000	1	103.0820	0.000	1	103.6500	0.645	2	103.6500	0.645	2	103.6500	0.645	2	103.6500	0.645	2
730	762	790	0:SP2_SP-NON_SP2	As	C[6]	Cl	3:1:1:	3:3:3:	3:	C[6]-3:Cl-1:Cl-1:	C[6]-3:C[6]-3:As-3:	As-3:	As(C[6]C[6]2)(Cl)2	C[6](C[6]C[6]H)(C[6]N[6]H)(AsCl2)	Cl(AsC[6]Cl)	As(C[6]C[6]2)(Cl)2	C[6](C[6]C[6]H)(C[6]N[6]H)(AsCl2){1|C<3>,2|H<1>}	Cl(AsC[6]Cl)	92.8371	0.000	1	92.8371	0.000	1	92.8371	0.000	1	92.8371	0.000	1	92.8371	0.000	1	92.8371	0.000	1
730	762	893	0:SP2_SP2_SP3	As	C[6]	O	3:3:2:	3:3:2:	4:3:	C[6a]-3:C[6]-3:O-2:	C[6]-3:As-3:C[6]-2:	As-4:As-3:	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6](C[6]C[6]H)(AsC[6a]O)(C[6]C[6])	O(AsC[6a]C[6]Mo)(AsC[6a]C[6])	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6](C[6]C[6]H)(AsC[6a]O)(C[6]C[6]){1|C<3>,1|H<1>}	O(AsC[6a]C[6]Mo)(AsC[6a]C[6])	95.8463	0.000	1	95.4262	0.353	2	95.4262	0.353	2	95.4262	0.353	2	95.4262	0.353	2	95.4262	0.353	2
730	762	893	0:SP2_SP2_SP3	As	C[6]	O	3:3:2:	3:3:2:	4:3:	C[6a]-3:C[6]-3:O-2:	C[6]-3:As-3:C[6]-2:	As-4:As-3:	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6](C[6]C[6]H)(AsC[6a]O)(C[6]C[6])	O(AsC[6a]C[6]Mo)(AsC[6a]C[6])	As(C[6a]C[6a]2)(C[6]C[6]2)(OAs)	C[6](C[6]C[6]H)(AsC[6a]O)(C[6]C[6]){1|C<3>,2|H<1>}	O(AsC[6a]C[6]Mo)(AsC[6a]C[6])	95.0060	0.000	1	95.4262	0.353	2	95.4262	0.353	2	95.4262	0.353	2	95.4262	0.353	2	95.4262	0.353	2
730	762	944	0:SP2_SP-NON_SP2	As	C[6]	I	3:3:1:	3:2:2:	3:	C[6a]-3:C[6]-3:I-1:	As-3:C[6]-2:C[6]-2:	As-3:	As(C[6a]C[6a]2)(C[6]C[6]2)(I)	C[6](AsC[6a]I)(C[6]C[6])2	I(AsC[6a]C[6])	As(C[6a]C[6a]2)(C[6]C[6]2)(I)	C[6](AsC[6a]I)(C[6]C[6])2{1|C<3>,2|H<1>}	I(AsC[6a]C[6])	97.0456	0.000	1	97.0456	0.000	1	97.0456	0.000	1	97.0456	0.000	1	97.0456	0.000	1	97.0456	0.000	1
730	790	790	0:SP2_SP-NON_SP-NON	As	Cl	Cl	3:1:1:	3:	3:	C-3:Cl-1:Cl-1:	As-3:	As-3:	As(CPP)(Cl)2	Cl(AsClC)	Cl(AsClC)	As(CPP)(Cl)2	Cl(AsClC)	Cl(AsClC)	96.1142	0.000	1	96.1142	0.000	1	96.1142	0.000	1	95.6148	11.835	3	95.6148	11.835	3	95.6148	11.835	3
730	790	790	0:SP2_SP-NON_SP-NON	As	Cl	Cl	3:1:1:	3:	3:	C[6]-3:Cl-1:Cl-1:	As-3:	As-3:	As(C[6]C[6]2)(Cl)2	Cl(AsC[6]Cl)	Cl(AsC[6]Cl)	As(C[6]C[6]2)(Cl)2	Cl(AsC[6]Cl)	Cl(AsC[6]Cl)	91.9522	0.000	1	91.9522	0.000	1	91.9522	0.000	1	95.6148	11.835	3	95.6148	11.835	3	95.6148	11.835	3
730	790	790	0:SP2_SP-NON_SP-NON	As	Cl	Cl	3:1:1:	3:	3:	C[6a]-3:Cl-1:Cl-1:	As-3:	As-3:	As(C[6a]C[6a]2)(Cl)2	Cl(AsC[6a]Cl)	Cl(AsC[6a]Cl)	As(C[6a]C[6a]2)(Cl)2	Cl(AsC[6a]Cl)	Cl(AsC[6a]Cl)	98.7779	0.000	1	98.7779	0.000	1	98.7779	0.000	1	95.6148	11.835	3	95.6148	11.835	3	95.6148	11.835	3
730	790	790	0:SP3_SP-NON_SP-NON	As	Cl	Cl	1:1:1:	3:	3:	Cl-1:Cl-1:Cl-1:	As-3:	As-3:	As(Cl)3	Cl(AsCl2)	Cl(AsCl2)	As(Cl)3	Cl(AsCl2)	Cl(AsCl2)	95.8623	1.553	27	95.8623	2.413	27	95.8623	2.413	27	95.8623	2.413	27	95.7500	2.175	33	95.7500	2.175	33
730	790	790	0:SP3_SP-NON_SP-NON	As	Cl	Cl	2:1:1:	3:	3:	S-2:Cl-1:Cl-1:	As-3:	As-3:	As(SC)(Cl)2	Cl(AsClS)	Cl(AsClS)	As(SC)(Cl)2	Cl(AsClS)	Cl(AsClS)	95.5316	0.000	1	95.5316	0.000	1	95.5316	0.000	1	95.5316	0.000	1	95.7500	2.175	33	95.7500	2.175	33
730	790	790	0:SP3_SP-NON_SP-NON	As	Cl	Cl	3:1:1:	3:	3:	N-3:Cl-1:Cl-1:	As-3:	As-3:	As(NC[6a]As)(Cl)2	Cl(AsClN)	Cl(AsClN)	As(NC[6a]As)(Cl)2	Cl(AsClN)	Cl(AsClN)	95.3454	1.497	2	95.3454	2.240	2	95.1871	1.223	5	95.1871	1.223	5	95.7500	2.175	33	95.7500	2.175	33
730	790	790	0:SP3_SP-NON_SP-NON	As	Cl	Cl	3:1:1:	3:	3:	N-3:Cl-1:Cl-1:	As-3:	As-3:	As(NC[6a]H)(Cl)2	Cl(AsClN)	Cl(AsClN)	As(NC[6a]H)(Cl)2	Cl(AsClN)	Cl(AsClN)	94.5937	0.000	1	94.5937	0.000	1	95.1871	1.223	5	95.1871	1.223	5	95.7500	2.175	33	95.7500	2.175	33
730	790	790	0:SP3_SP-NON_SP-NON	As	Cl	Cl	3:1:1:	3:	3:	N-3:Cl-1:Cl-1:	As-3:	As-3:	As(NC[6a]Si)(Cl)2	Cl(AsClN)	Cl(AsClN)	As(NC[6a]Si)(Cl)2	Cl(AsClN)	Cl(AsClN)	94.2740	0.000	1	94.2740	0.000	1	95.1871	1.223	5	95.1871	1.223	5	95.7500	2.175	33	95.7500	2.175	33
730	790	790	0:SP3_SP-NON_SP-NON	As	Cl	Cl	3:1:1:	3:	3:	N-3:Cl-1:Cl-1:	As-3:	As-3:	As(NSi2)(Cl)2	Cl(AsClN)	Cl(AsClN)	As(NSi2)(Cl)2	Cl(AsClN)	Cl(AsClN)	96.3768	0.000	1	96.3768	0.000	1	95.1871	1.223	5	95.1871	1.223	5	95.7500	2.175	33	95.7500	2.175	33
730	790	818	0:SP2_SP-NON_SP2	As	Cl	C[5]	3:2:1:	3:	3:3:3:	C[5]-3:P-2:Cl-1:	As-3:	N[5]-3:N[5]-3:As-3:	As(C[5]N[5]2)(PC[5])(Cl)	Cl(AsC[5]P)	C[5](N[5]C[6a]C[5])2(AsClP)	As(C[5]N[5]2)(PC[5])(Cl)	Cl(AsC[5]P)	C[5](N[5]C[6a]C[5])2(AsClP){1|B<4>,1|H<1>,4|C<3>}	90.7980	0.000	1	90.7980	0.000	1	90.7980	0.000	1	90.7980	0.000	1	90.7980	0.000	1	90.7980	0.000	1
730	790	909	0:SP3_SP-NON_SP3	As	Cl	S	2:1:1:	3:	4:3:	S-2:Cl-1:Cl-1:	As-3:	C-4:As-3:	As(SC)(Cl)2	Cl(AsClS)	S(CC[6a]HH)(AsCl2)	As(SC)(Cl)2	Cl(AsClS)	S(CC[6a]HH)(AsCl2)	95.6207	8.812	2	95.6207	77.658	2	95.6207	77.658	2	95.6207	77.658	2	100.1810	4.871	51	100.1810	4.871	51
730	790	909	0:SP3_SP-NON_SP3	As	Cl	S	2:2:1:	3:	3:4:	S-2:S-2:Cl-1:	As-3:	As-3:C-4:	As(SC)2(Cl)	Cl(AsSS)	S(AsClS)(CCHH)	As(SC)2(Cl)	Cl(AsSS)	S(AsClS)(CCHH)	100.6791	1.394	2	100.6791	1.944	2	100.6791	1.944	2	100.6791	1.944	2	100.1810	4.871	51	100.1810	4.871	51
730	790	909	0:SP3_SP-NON_SP3	As	Cl	S	2:2:1:	3:	4:3:	S-2:S-2:Cl-1:	As-3:	C-4:As-3:	As(SC)2(Cl)	Cl(AsSS)	S(CC[6a]HH)(AsClS)	As(SC)2(Cl)	Cl(AsSS)	S(CC[6a]HH)(AsClS)	100.3539	1.618	47	100.3539	2.619	47	100.3539	2.619	47	100.3539	2.619	47	100.1810	4.871	51	100.1810	4.871	51
730	790	930	0:SP2_SP-NON_SP2	As	Cl	C	3:1:1:	3:	4:4:3:	C-3:Cl-1:Cl-1:	As-3:	P-4:P-4:As-3:	As(CPP)(Cl)2	Cl(AsClC)	C(PC[6a]3)2(AsCl2)	As(CPP)(Cl)2	Cl(AsClC)	C(PC[6a]3)2(AsCl2)	100.4626	1.423	2	100.4626	2.026	2	100.4626	2.026	2	100.4626	2.026	2	100.4626	2.026	2	100.4626	2.026	2
730	790	940	0:SP2_SP-NON_SP-NON	As	Cl	P	3:2:1:	3:	3:3:	C[5]-3:P-2:Cl-1:	As-3:	C[5]-3:As-3:	As(C[5]N[5]2)(PC[5])(Cl)	Cl(AsC[5]P)	P(C[5]N[5]2)(AsC[5]Cl)	As(C[5]N[5]2)(PC[5])(Cl)	Cl(AsC[5]P)	P(C[5]N[5]2)(AsC[5]Cl)	106.6800	0.000	1	106.6800	0.000	1	106.6800	0.000	1	106.6800	0.000	1	106.6800	0.000	1	106.6800	0.000	1
730	790	956	0:SP3_SP-NON_SP2	As	Cl	N	3:1:1:	3:	3:3:1:	N-3:Cl-1:Cl-1:	As-3:	C[6a]-3:As-3:H-1:	As(NC[6a]H)(Cl)2	Cl(AsClN)	N(C[6a]C[6a]2)(AsCl2)(H)	As(NC[6a]H)(Cl)2	Cl(AsClN)	N(C[6a]C[6a]2)(AsCl2)(H)	96.1104	7.423	2	96.1104	55.096	2	96.1104	55.096	2	96.1104	55.096	2	99.1602	16.903	15	99.1602	16.903	15
730	790	956	0:SP3_SP-NON_SP2	As	Cl	N	3:1:1:	3:	3:3:3:	N-3:Cl-1:Cl-1:	As-3:	C[6a]-3:As-3:As-3:	As(NC[6a]As)(Cl)2	Cl(AsClN)	N(C[6a]C[6a]N[6a])(AsCl2)2	As(NC[6a]As)(Cl)2	Cl(AsClN)	N(C[6a]C[6a]N[6a])(AsCl2)2	97.1809	3.777	4	97.1809	14.266	4	97.1809	14.266	4	97.1809	14.266	4	99.1602	16.903	15	99.1602	16.903	15
730	790	956	0:SP3_SP-NON_SP2	As	Cl	N	3:1:1:	3:	3:3:4:	N-3:Cl-1:Cl-1:	As-3:	C[6a]-3:As-3:Si-4:	As(NC[6a]Si)(Cl)2	Cl(AsClN)	N(C[6a]C[6a]2)(AsCl2)(SiC3)	As(NC[6a]Si)(Cl)2	Cl(AsClN)	N(C[6a]C[6a]2)(AsCl2)(SiC3)	103.0948	5.041	2	103.0948	25.408	2	103.0948	25.408	2	103.0948	25.408	2	99.1602	16.903	15	99.1602	16.903	15
730	790	956	0:SP3_SP-NON_SP2	As	Cl	N	3:1:1:	3:	3:4:4:	N-3:Cl-1:Cl-1:	As-3:	As-3:Si-4:Si-4:	As(NSi2)(Cl)2	Cl(AsClN)	N(AsCl2)(SiC3)2	As(NSi2)(Cl)2	Cl(AsClN)	N(AsCl2)(SiC3)2	102.7075	0.798	2	102.7075	0.637	2	102.7075	0.637	2	102.7075	0.637	2	99.1602	16.903	15	99.1602	16.903	15
730	790	956	0:SP3_SP-NON_SP2	As	Cl	N	3:3:1:	3:	3:4:4:	N-3:N-3:Cl-1:	As-3:	As-3:Si-4:Si-4:	As(NSi2)2(Cl)	Cl(AsNN)	N(AsClN)(SiC3)2	As(NSi2)2(Cl)	Cl(AsNN)	N(AsClN)(SiC3)2	99.3520	0.000	1	99.3520	0.000	1	99.3520	0.000	1	99.3520	0.000	1	99.1602	16.903	15	99.1602	16.903	15
730	790	956	0:SP3_SP-NON_SP2	As	Cl	N	3:4:1:	3:	3:4:3:	N-3:C-4:Cl-1:	As-3:	C[6a]-3:Si-4:As-3:	As(NC[6a]Si)(CH3)(Cl)	Cl(AsCN)	N(C[6a]C[6a]2)(SiCCN)(AsClC)	As(NC[6a]Si)(CH3)(Cl)	Cl(AsCN)	N(C[6a]C[6a]2)(SiCCN)(AsClC)	100.4720	0.000	1	100.4720	0.000	1	101.1510	0.922	2	101.1510	0.922	2	99.1602	16.903	15	99.1602	16.903	15
730	790	956	0:SP3_SP-NON_SP2	As	Cl	N	3:4:1:	3:	3:4:3:	N-3:C-4:Cl-1:	As-3:	C[6a]-3:Si-4:As-3:	As(NC[6a]Si)(CH3)(Cl)	Cl(AsCN)	N(C[6a]C[6a]2)(SiCCO)(AsClC)	As(NC[6a]Si)(CH3)(Cl)	Cl(AsCN)	N(C[6a]C[6a]2)(SiCCO)(AsClC)	101.8300	0.000	1	101.8300	0.000	1	101.1510	0.922	2	101.1510	0.922	2	99.1602	16.903	15	99.1602	16.903	15
730	790	956	0:SP3_SP-NON_SP2	As	Cl	N	4:3:1:	3:	3:4:3:	C-4:N-3:Cl-1:	As-3:	As-3:C-4:C-3:	As(CH3)(NCC)(Cl)	Cl(AsCN)	N(AsClC)(CH3)(CNO)	As(CH3)(NCC)(Cl)	Cl(AsCN)	N(AsClC)(CH3)(CNO)	96.6001	0.561	2	96.6001	0.315	2	96.6001	0.315	2	96.6001	0.315	2	99.1602	16.903	15	99.1602	16.903	15
730	790	956	0:SP3_SP-NON_SP3	As	Cl	N	3:3:1:	3:	3:4:4:	N-3:N-3:Cl-1:	As-3:	As-3:Si-4:Si-4:	As(NSi2)2(Cl)	Cl(AsNN)	N(AsClN)(SiC3)2	As(NSi2)2(Cl)	Cl(AsNN)	N(AsClN)(SiC3)2	101.6070	0.000	1	101.6070	0.000	1	101.6070	0.000	1	101.6070	0.000	1	101.6070	0.000	1	101.6070	0.000	1
730	818	940	0:SP2_SP-NON_SP2	As	C[5]	P	3:2:1:	3:3:3:	3:3:	C[5]-3:P-2:Cl-1:	N[5]-3:N[5]-3:As-3:	C[5]-3:As-3:	As(C[5]N[5]2)(PC[5])(Cl)	C[5](N[5]C[6a]C[5])2(AsClP)	P(C[5]N[5]2)(AsC[5]Cl)	As(C[5]N[5]2)(PC[5])(Cl)	C[5](N[5]C[6a]C[5])2(AsClP){1|B<4>,1|H<1>,4|C<3>}	P(C[5]N[5]2)(AsC[5]Cl)	97.7232	0.000	1	97.7232	0.000	1	97.7232	0.000	1	97.7232	0.000	1	97.7232	0.000	1	97.7232	0.000	1
730	830	830	0:SP3_SP-NON_SP-NON	As	F	F	1:1:1:	3:	3:	F-1:F-1:F-1:	As-3:	As-3:	As(F)3	F(AsFF)	F(AsFF)	As(F)3	F(AsFF)	F(AsFF)	91.3612	1.128	3	91.3612	1.272	3	91.3612	1.272	3	91.3612	1.272	3	91.3612	1.272	3	91.3612	1.272	3
730	856	856	0:SP3_SP2_SP2	As	N[6]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6]-3:N[6]-3:N[6]-3:	C[6]-3:C[6]-3:As-3:	C[6]-3:C[6]-3:As-3:	As(N[6]C[6]2)3	N[6](C[6]C[6]H)2(AsN[6]2)	N[6](C[6]C[6]H)2(AsN[6]2)	As(N[6]C[6]2)3	N[6](C[6]C[6]H)2(AsN[6]2){1|C<3>,2|H<1>}	N[6](C[6]C[6]H)2(AsN[6]2){1|C<3>,2|H<1>}	93.8678	2.237	3	93.8678	5.002	3	93.8678	5.002	3	93.8678	5.002	3	93.8678	5.002	3	93.8678	5.002	3
730	880	880	0:SP3_SP3_SP3	As	Si	Si	4:4:4:	3:4:4:4:	3:4:4:4:	Ga[5]-4:Si-4:Si-4:	As-3:C-4:C-4:C-4:	As-3:C-4:C-4:C-4:	As(Ga[5]N[5]2I)(SiC3)2	Si(AsGa[5]Si)(CH3)3	Si(AsGa[5]Si)(CH3)3	As(Ga[5]N[5]2I)(SiC3)2	Si(AsGa[5]Si)(CH3)3	Si(AsGa[5]Si)(CH3)3	105.6360	0.000	1	105.6360	0.000	1	105.6360	0.000	1	105.6360	0.000	1	105.6360	0.000	1	105.6360	0.000	1
730	880	885	0:SP3_SP-NON_SP3	As	Si	Ga[5]	4:4:4:	3:4:4:4:	3:3:3:1:	Ga[5]-4:Si-4:Si-4:	As-3:C-4:C-4:C-4:	N[5]-3:N[5]-3:As-3:I-1:	As(Ga[5]N[5]2I)(SiC3)2	Si(AsGa[5]Si)(CH3)3	Ga[5](N[5]C[5]C)2(AsSi2)(I)	As(Ga[5]N[5]2I)(SiC3)2	Si(AsGa[5]Si)(CH3)3	Ga[5](N[5]C[5]C)2(AsSi2)(I){2|H<1>}	105.5595	2.104	2	105.5595	4.425	2	105.5595	4.425	2	105.5595	4.425	2	105.5595	4.425	2	105.5595	4.425	2
730	893	893	0:SP2_SP2_SP2	As	O	O	2:2:2:	3:3:	3:3:	O-2:O-2:O-2:	C[6a]-3:As-3:	C[6a]-3:As-3:	As(OC[6a])3	O(C[6a]C[6a]2)(AsOO)	O(C[6a]C[6a]2)(AsOO)	As(OC[6a])3	O(C[6a]C[6a]2)(AsOO)	O(C[6a]C[6a]2)(AsOO)	99.5563	1.223	3	99.5563	1.495	3	99.5563	1.495	3	99.5563	1.495	3	95.3632	71.326	4	95.3632	71.326	4
730	893	893	0:SP2_SP2_SP2	As	O	O	3:2:2:	3:3:	3:3:	C[6a]-3:O-2:O-2:	C[6a]-3:As-3:	C[6a]-3:As-3:	As(C[6a]C[6a]2)(OC[6a])2	O(C[6a]C[6a]N[6a])(AsC[6a]O)	O(C[6a]C[6a]N[6a])(AsC[6a]O)	As(C[6a]C[6a]2)(OC[6a])2	O(C[6a]C[6a]N[6a])(AsC[6a]O)	O(C[6a]C[6a]N[6a])(AsC[6a]O)	82.7838	0.000	1	82.7838	0.000	1	82.7838	0.000	1	82.7838	0.000	1	95.3632	71.326	4	95.3632	71.326	4
730	893	893	0:SP2_SP3_SP3	As	O	O	3:2:2:	3:3:	3:3:	C[6a]-3:O-2:O-2:	As-3:As-3:	As-3:As-3:	As(C[6a]C[6a]2)(OAs)2	O(AsC[6a]O)2	O(AsC[6a]O)2	As(C[6a]C[6a]2)(OAs)2	O(AsC[6a]O)2	O(AsC[6a]O)2	98.8152	2.199	4	98.8152	4.836	4	98.8152	4.836	4	98.8152	4.836	4	98.8152	4.836	4	98.8152	4.836	4
730	893	893	0:SP3_SP3_SP3	As	O	O	2:2:2:	4:3:	4:3:	O-2:O-2:O-2:	Si-4:As-3:	Si-4:As-3:	As(OSi)3	O(SiC[6a]2O)(AsOO)	O(SiC[6a]2O)(AsOO)	As(OSi)3	O(SiC[6a]2O)(AsOO)	O(SiC[6a]2O)(AsOO)	98.8775	1.070	6	98.8775	1.145	6	98.6255	1.321	9	98.6255	1.321	9	98.6255	1.321	9	98.6255	1.321	9
730	893	893	0:SP3_SP3_SP3	As	O	O	2:2:2:	4:3:	4:3:	O-2:O-2:O-2:	Si-4:As-3:	Si-4:As-3:	As(OSi)3	O(SiC[6a]3)(AsOO)	O(SiC[6a]3)(AsOO)	As(OSi)3	O(SiC[6a]3)(AsOO)	O(SiC[6a]3)(AsOO)	98.1214	1.360	3	98.1214	1.850	3	98.6255	1.321	9	98.6255	1.321	9	98.6255	1.321	9	98.6255	1.321	9
730	909	909	0:SP2_SP2_SP2	As	S	S	2:2:1:	3:2:	3:2:	S-2:S-2:S-1:	As-3:As-2:	As-3:As-2:	As(SAs)2(S)	S(AsSS)(AsS)	S(AsSS)(AsS)	As(SAs)2(S)	S(AsSS)(AsS)	S(AsSS)(AsS)	95.1128	0.000	1	95.1128	0.000	1	95.1128	0.000	1	95.1128	0.000	1	90.2598	10.995	6	90.2598	10.995	6
730	909	909	0:SP2_SP2_SP2	As	S	S	2:2:2:	3:3:	3:3:	S-2:S-2:S-2:	As-3:C-3:	As-3:C-3:	As(SC)3	S(AsSS)(CNS)	S(AsSS)(CNS)	As(SC)3	S(AsSS)(CNS)	S(AsSS)(CNS)	90.0744	1.582	3	90.0744	2.504	3	90.0744	2.504	3	90.0744	2.504	3	90.2598	10.995	6	90.2598	10.995	6
730	909	909	0:SP2_SP2_SP2	As	S	S	2:2:4:	3:3:	3:3:	S-2:S-2:C-4:	C[6a]-3:As-3:	C[6a]-3:As-3:	As(SC[6a])2(CAsHH)	S(C[6a]C[6a]N[6a])(AsCS)	S(C[6a]C[6a]N[6a])(AsCS)	As(SC[6a])2(CAsHH)	S(C[6a]C[6a]N[6a])(AsCS)	S(C[6a]C[6a]N[6a])(AsCS)	88.1115	4.133	2	88.1115	17.081	2	88.1115	17.081	2	88.1115	17.081	2	90.2598	10.995	6	90.2598	10.995	6
730	909	909	0:SP3_SP3_SP3	As	S	S	2:2:1:	3:3:	3:3:	S-2:S-2:S-1:	As-3:As-3:	As-3:As-3:	As(SAs)2(S)	S(AsSS)2	S(AsSS)2	As(SAs)2(S)	S(AsSS)2	S(AsSS)2	101.6550	0.000	1	101.6550	0.000	1	101.6550	0.000	1	101.6550	0.000	1	92.6099	23.242	54	92.6099	23.242	54
730	909	909	0:SP3_SP3_SP3	As	S	S	2:2:1:	3:4:	3:4:	S-2:S-2:Cl-1:	As-3:C-4:	As-3:C-4:	As(SC)2(Cl)	S(AsClS)(CCHH)	S(AsClS)(CCHH)	As(SC)2(Cl)	S(AsClS)(CCHH)	S(AsClS)(CCHH)	93.4539	0.000	1	93.4539	0.000	1	93.4539	0.000	1	93.4539	0.000	1	92.6099	23.242	54	92.6099	23.242	54
730	909	909	0:SP3_SP3_SP3	As	S	S	2:2:1:	4:3:	4:3:	S-2:S-2:Cl-1:	C-4:As-3:	C-4:As-3:	As(SC)2(Cl)	S(CC[6a]HH)(AsClS)	S(CC[6a]HH)(AsClS)	As(SC)2(Cl)	S(CC[6a]HH)(AsClS)	S(CC[6a]HH)(AsClS)	88.2837	1.580	24	88.2837	2.496	24	88.2837	2.496	24	88.2837	2.496	24	92.6099	23.242	54	92.6099	23.242	54
730	909	909	0:SP3_SP3_SP3	As	S	S	2:2:2:	3:3:	3:3:	S-2:S-2:S-2:	As-3:As-3:	As-3:As-3:	As(SAs)2(SCu)	S(AsSS)2	S(AsSS)2	As(SAs)2(SCu)	S(AsSS)2	S(AsSS)2	101.5120	0.000	1	101.5120	0.000	1	101.5120	0.000	1	101.5120	0.000	1	92.6099	23.242	54	92.6099	23.242	54
730	909	909	0:SP3_SP3_SP3	As	S	S	2:2:2:	4:3:	4:3:	S-2:S-2:S-2:	C-4:As-3:	C-4:As-3:	As(SC)3	S(CC[6a]HH)(AsSS)	S(CC[6a]HH)(AsSS)	As(SC)3	S(CC[6a]HH)(AsSS)	S(CC[6a]HH)(AsSS)	96.2011	3.316	24	96.2011	10.996	24	96.2011	10.996	24	95.7594	11.371	27	92.6099	23.242	54	92.6099	23.242	54
730	909	909	0:SP3_SP3_SP3	As	S	S	2:2:2:	4:3:	4:3:	S-2:S-2:S-2:	P-4:As-3:	P-4:As-3:	As(SP)3	S(POOS)(AsSS)	S(POOS)(AsSS)	As(SP)3	S(POOS)(AsSS)	S(POOS)(AsSS)	92.2260	0.549	3	92.2260	0.302	3	92.2260	0.302	3	95.7594	11.371	27	92.6099	23.242	54	92.6099	23.242	54
730	909	977	0:SP2_SP-NON_SP2	As	S	S	2:2:1:	3:2:	3:	S-2:S-2:S-1:	As-3:As-2:	As-3:	As(SAs)2(S)	S(AsSS)(AsS)	S(AsSS)	As(SAs)2(S)	S(AsSS)(AsS)	S(AsSS)	102.4735	0.897	2	102.4735	0.805	2	102.4735	0.805	2	102.4735	0.805	2	102.4735	0.805	2	102.4735	0.805	2
730	909	977	0:SP3_SP-NON_SP3	As	S	S	2:2:1:	3:3:	3:	S-2:S-2:S-1:	As-3:As-3:	As-3:	As(SAs)2(S)	S(AsSS)2	S(AsSS)	As(SAs)2(S)	S(AsSS)2	S(AsSS)	101.6307	2.518	2	101.6307	6.339	2	101.6307	6.339	2	101.6307	6.339	2	101.6307	6.339	2	101.6307	6.339	2
730	921	921	0:SP3_SP3_SP3	As	Se	Se	2:2:1:	3:3:	3:3:	Se-2:Se-2:Se-1:	As[6]-3:As-3:	As[6]-3:As-3:	As(SeAs[6])2(Se)	Se(As[6]Se[6]2)(AsSe2)	Se(As[6]Se[6]2)(AsSe2)	As(SeAs[6])2(Se)	Se(As[6]Se[6]2)(AsSe2)	Se(As[6]Se[6]2)(AsSe2)	98.7389	0.000	1	98.7389	0.000	1	98.7389	0.000	1	98.7389	0.000	1	98.7389	0.000	1	98.7389	0.000	1
730	924	924	0:SP3_SP-NON_SP-NON	As	Br	Br	1:1:1:	3:	3:	Br-1:Br-1:Br-1:	As-3:	As-3:	As(Br)3	Br(AsBr2)	Br(AsBr2)	As(Br)3	Br(AsBr2)	Br(AsBr2)	96.5438	0.000	1	96.5438	0.000	1	96.5438	0.000	1	96.5438	0.000	1	96.5438	0.000	1	96.5438	0.000	1
730	941	941	0:SP2_SP2_SP2	As	N	N	2:2:2:	3:2:	3:2:	N-2:N-2:N-2:	As-3:N-2:	As-3:N-2:	As(NN)3	N(AsNN)(NN)	N(AsNN)(NN)	As(NN)3	N(AsNN)(NN)	N(AsNN)(NN)	90.0131	7.304	3	90.0131	53.343	3	90.0131	53.343	3	90.0131	53.343	3	90.0131	53.343	3	90.0131	53.343	3
730	944	944	0:SP2_SP-NON_SP-NON	As	I	I	3:1:1:	3:	3:	C[6a]-3:I-1:I-1:	As-3:	As-3:	As(C[6a]C[6a]2)(I)2	I(AsC[6a]I)	I(AsC[6a]I)	As(C[6a]C[6a]2)(I)2	I(AsC[6a]I)	I(AsC[6a]I)	100.3240	0.000	1	100.3240	0.000	1	100.3240	0.000	1	100.3240	0.000	1	100.3240	0.000	1	100.3240	0.000	1
730	944	944	0:SP3_SP-NON_SP-NON	As	I	I	1:1:1:	3:	3:	I-1:I-1:I-1:	As-3:	As-3:	As(I)3	I(AsII)	I(AsII)	As(I)3	I(AsII)	I(AsII)	97.3337	2.317	6	97.3337	5.366	6	97.3337	5.366	6	97.3337	5.366	6	97.3238	3.915	8	97.3238	3.915	8
730	944	944	0:SP3_SP-NON_SP-NON	As	I	I	4:1:1:	3:	3:	C-4:I-1:I-1:	As-3:	As-3:	As(CAsHH)(I)2	I(AsCI)	I(AsCI)	As(CAsHH)(I)2	I(AsCI)	I(AsCI)	97.2940	0.754	2	97.2940	0.568	2	97.2940	0.568	2	97.2940	0.568	2	97.3238	3.915	8	97.3238	3.915	8
730	944	990	0:SP2_SP-NON_SP2	As	I	As	2:1:1:	3:	3:1:	As-2:As-1:I-1:	As-3:	As-3:I-1:	As(AsI)(As)(I)	I(AsAs2)	As(AsAsI)(I)	As(AsI)(As)(I)	I(AsAs2)	As(AsAsI)(I)	90.6067	0.000	1	90.6067	0.000	1	90.6067	0.000	1	90.6067	0.000	1	90.6067	0.000	1	90.6067	0.000	1
730	951	951	0:SP2_SP-NON_SP-NON	As	H	H	3:1:1:	3:	3:	C[6a]-3:H-1:H-1:	As-3:	As-3:	As(C[6a]C[6a,6a]C[6a])(H)2	H(AsC[6a]H)	H(AsC[6a]H)	As(C[6a]C[6a,6a]C[6a])(H)2	H(AsC[6a]H)	H(AsC[6a]H)	147.0560	0.000	1	147.0560	0.000	1	147.0560	0.000	1	147.0560	0.000	1	147.0560	0.000	1	147.0560	0.000	1
730	956	956	0:SP2_SP2_SP2	As	N	N	3:3:2:	3:3:3:	3:3:3:	N-3:N-3:As-2:	C[6a]-3:As-3:C-3:	C[6a]-3:As-3:C-3:	As(NC[6a]C)2(AsAs[6])	N(C[6a]C[6a]2)(AsAsN)(CCH)	N(C[6a]C[6a]2)(AsAsN)(CCH)	As(NC[6a]C)2(AsAs[6])	N(C[6a]C[6a]2)(AsAsN)(CCH)	N(C[6a]C[6a]2)(AsAsN)(CCH)	101.2550	0.000	1	101.2550	0.000	1	101.2550	0.000	1	101.2550	0.000	1	101.2550	0.000	1	101.2550	0.000	1
730	956	956	0:SP3_SP2_SP3	As	N	N	3:3:1:	3:4:4:	3:4:4:	N-3:N-3:Cl-1:	As-3:Si-4:Si-4:	As-3:Si-4:Si-4:	As(NSi2)2(Cl)	N(AsClN)(SiC3)2	N(AsClN)(SiC3)2	As(NSi2)2(Cl)	N(AsClN)(SiC3)2	N(AsClN)(SiC3)2	105.8390	0.000	1	105.8390	0.000	1	105.8390	0.000	1	105.8390	0.000	1	105.8390	0.000	1	105.8390	0.000	1
730	956	990	0:SP2_SP2_SP2	As	N	As	3:3:2:	3:3:3:	3:3:	N-3:N-3:As-2:	C[6a]-3:As-3:C-3:	As[6]-3:As-3:	As(NC[6a]C)2(AsAs[6])	N(C[6a]C[6a]2)(AsAsN)(CCH)	As(As[6]N[6]2)(AsNN)	As(NC[6a]C)2(AsAs[6])	N(C[6a]C[6a]2)(AsAsN)(CCH)	As(As[6]N[6]2)(AsNN)	100.5395	5.045	2	100.5395	25.455	2	100.5395	25.455	2	100.5395	25.455	2	100.5395	25.455	2	100.5395	25.455	2
730	977	977	0:SP3_SP-NON_SP-NON	As	S	S	1:1:1:	3:	3:	S-1:S-1:S-1:	As-3:	As-3:	As(S)3	S(AsSS)	S(AsSS)	As(S)3	S(AsSS)	S(AsSS)	102.0680	1.789	3	102.0680	3.201	3	102.0680	3.201	3	102.0680	3.201	3	102.0680	3.201	3	102.0680	3.201	3
730	990	990	0:SP2_SP2_SP2	As	As	As	3:2:2:	3:3:	3:3:	C[6a]-3:As-2:As-2:	C[6a]-3:As-3:	C[6a]-3:As-3:	As(C[6a]C[6a]2)(AsC[6a])2	As(C[6a]C[6a]2)(AsC[6a]As)	As(C[6a]C[6a]2)(AsC[6a]As)	As(C[6a]C[6a]2)(AsC[6a])2	As(C[6a]C[6a]2)(AsC[6a]As)	As(C[6a]C[6a]2)(AsC[6a]As)	60.6084	0.000	1	60.6084	0.000	1	60.6084	0.000	1	60.6084	0.000	1	60.6084	0.000	1	60.6084	0.000	1
742	74	74	4:SP3_SP2_SP2	B[4]	N[4,6]	N[4]	3:3:1:1:	3:4:3:	3:4:4:	N[4,6]-3:N[4]-3:Br-1:Br-1:	C[4,6]-3:B[4]-4:C[6]-3:	C[4,6]-3:B[4]-4:Si-4:	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(Br)2	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]Br2)(C[6]C[6]C)	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Br2)(SiC3)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(Br)2{1|C<4>,2|C<3>}	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]Br2)(C[6]C[6]C){1|Si<4>,1|C<3>,2|H<1>}	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Br2)(SiC3){1|H<1>,2|C<3>}	84.1555	0.000	1	84.1555	0.000	1	84.1555	0.000	1	84.1555	0.000	1	84.1555	0.000	1	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:1:1:	3:4:4:	3:4:4:	N[4]-3:N[4]-3:Br-1:Br-1:	C[4]-3:B[4]-4:C[6]-4:	C[4]-3:B[4]-4:C[6]-4:	B[4](N[4]C[4]C[6])2(Br)2	N[4](C[4]C[5]N[4])(B[4]N[4]Br2)(C[6]C[6]2H)	N[4](C[4]C[5]N[4])(B[4]N[4]Br2)(C[6]C[6]2H)	B[4](N[4]C[4]C[6])2(Br)2{2|H<1>,5|C<4>}	N[4](C[4]C[5]N[4])(B[4]N[4]Br2)(C[6]C[6]2H){1|Fe<10>,4|H<1>,5|C<4>}	N[4](C[4]C[5]N[4])(B[4]N[4]Br2)(C[6]C[6]2H){1|Fe<10>,4|H<1>,5|C<4>}	83.4885	0.000	1	83.4885	0.000	1	83.4885	0.000	1	84.3774	1.580	2	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:1:1:	3:4:4:	3:4:4:	N[4]-3:N[4]-3:Br-1:Br-1:	C[4]-3:B[4]-4:Si-4:	C[4]-3:B[4]-4:Si-4:	B[4](N[4]C[4]Si)2(Br)2	N[4](C[4]C[6a]N[4])(B[4]N[4]Br2)(SiC3)	N[4](C[4]C[6a]N[4])(B[4]N[4]Br2)(SiC3)	B[4](N[4]C[4]Si)2(Br)2{1|C<3>}	N[4](C[4]C[6a]N[4])(B[4]N[4]Br2)(SiC3){1|Si<4>,2|C<3>}	N[4](C[4]C[6a]N[4])(B[4]N[4]Br2)(SiC3){1|Si<4>,2|C<3>}	85.2662	0.000	1	85.2662	0.000	1	85.2662	0.000	1	84.3774	1.580	2	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:1:1:	4:3:3:	4:3:3:	N[4]-3:N[4]-3:Br-1:Br-1:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4](N[4]C[6a]C[4])2(Br)2	N[4](B[4]N[4]Br2)(C[6a]C[6a]2)(C[4]N[4]N)	N[4](B[4]N[4]Br2)(C[6a]C[6a]2)(C[4]N[4]N)	B[4](N[4]C[6a]C[4])2(Br)2{1|N<3>,4|C<3>}	N[4](B[4]N[4]Br2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	N[4](B[4]N[4]Br2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	84.0081	0.000	1	84.0081	0.000	1	84.0081	0.000	1	83.6639	0.237	2	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:1:1:	4:3:3:	4:3:3:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4](N[4]C[6a]C[4])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N)	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N)	B[4](N[4]C[6a]C[4])2(Cl)2{1|N<3>,4|C<3>}	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	83.3197	0.000	1	83.3197	0.000	1	83.3197	0.000	1	83.6639	0.237	2	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:1:1:	4:4:3:	4:4:3:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6]-4:C[4]-3:	B[4]-4:C[6]-4:C[4]-3:	B[4](N[4]C[4]C[6])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]C)	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]C)	B[4](N[4]C[4]C[6])2(Cl)2{2|H<1>,5|C<4>}	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]C){3|C<4>,4|H<1>}	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]C){3|C<4>,4|H<1>}	82.0854	0.000	1	82.0854	0.000	1	83.6268	1.783	3	83.6268	1.783	3	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:1:1:	4:4:3:	4:4:3:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6]-4:C[4]-3:	B[4]-4:C[6]-4:C[4]-3:	B[4](N[4]C[4]C[6])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]N)	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]N)	B[4](N[4]C[4]C[6])2(Cl)2{1|N<3>,2|H<1>,4|C<4>}	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]N){3|C<4>,4|H<1>}	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]N){3|C<4>,4|H<1>}	84.3975	0.052	2	84.3975	0.003	2	83.6268	1.783	3	83.6268	1.783	3	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:1:1:	4:4:3:	4:4:4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	P[4]-4:B[4]-4:C[6a]-3:	P[4]-4:B[4]-4:C-4:	B[4](N[4]C[6a]P[4])(N[4]P[4]C)(Cl)2	N[4](P[4]C[6a]2N[4])(B[4]N[4]Cl2)(C[6a]C[6a]2)	N[4](P[4]C[6a]2N[4])(B[4]N[4]Cl2)(CC3)	B[4](N[4]C[6a]P[4])(N[4]P[4]C)(Cl)2{4|C<3>}	N[4](P[4]C[6a]2N[4])(B[4]N[4]Cl2)(C[6a]C[6a]2){3|C<4>,6|C<3>}	N[4](P[4]C[6a]2N[4])(B[4]N[4]Cl2)(CC3){5|C<3>}	91.3831	0.000	1	91.3831	0.000	1	91.3831	0.000	1	91.3831	0.000	1	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:3:3:	4:3:3:	4:3:3:	N[4]-3:N[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4](N[4]C[6a]C[4])2(C[6a]C[6a]2)2	N[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(C[4]N[4]C)	N[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(C[4]N[4]C)	B[4](N[4]C[6a]C[4])2(C[6a]C[6a]2)2{1|C<4>,4|F<1>,8|C<3>}	N[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(C[4]N[4]C){2|C<4>,7|C<3>}	N[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(C[4]N[4]C){2|F<1>,7|C<3>}	79.7458	0.000	1	79.7458	0.000	1	79.7458	0.000	1	79.7458	0.000	1	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:3:3:	4:3:4:	4:3:4:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[4]-3:C-4:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CC3)	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CC3)	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{1|H<1>,4|C<3>,4|F<1>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CC3){1|C<4>,4|C<3>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CC3){1|C<4>,4|C<3>}	80.9525	0.000	1	80.9525	0.000	1	81.1161	0.053	2	80.4071	1.535	3	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:3:3:	4:3:4:	4:3:4:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[4]-3:C-4:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CCCH)	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CCCH)	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{1|H<1>,4|C<3>,4|F<1>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CCCH){1|C<4>,4|C<3>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CCCH){1|C<4>,4|C<3>}	81.2796	0.000	1	81.2796	0.000	1	81.1161	0.053	2	80.4071	1.535	3	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:3:3:	4:3:4:	4:3:4:	C[6a]-3:N[4]-3:N[4]-3:N-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[4]-3:C-4:	B[4](C[6a]C[6a]2)(N[4]C[4]C)2(NC[6a]H)	N[4](B[4]C[6a]N[4]N)(C[4]N[4]C)(CC3)	N[4](B[4]C[6a]N[4]N)(C[4]N[4]C)(CC3)	B[4](C[6a]C[6a]2)(N[4]C[4]C)2(NC[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[4](B[4]C[6a]N[4]N)(C[4]N[4]C)(CC3){1|C<4>,2|C<3>}	N[4](B[4]C[6a]N[4]N)(C[4]N[4]C)(CC3){1|C<4>,2|C<3>}	78.9891	0.000	1	78.9891	0.000	1	78.9891	0.000	1	80.4071	1.535	3	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP2	B[4]	N[4]	N[4]	3:3:3:3:	4:4:2:	4:4:2:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:B[4]-4:N-2:	B[4]-4:B[4]-4:N-2:	B[4](C[6a]C[6a]2)2(N[4]B[4]N)2	N[4](B[4]C[6a]2N[4])2(NN)	N[4](B[4]C[6a]2N[4])2(NN)	B[4](C[6a]C[6a]2)2(N[4]B[4]N)2{4|F<1>,6|C<3>}	N[4](B[4]C[6a]2N[4])2(NN){1|N<2>,8|C<3>}	N[4](B[4]C[6a]2N[4])2(NN){1|N<2>,8|C<3>}	82.8161	0.000	1	82.8161	0.000	1	82.8161	0.000	1	82.8161	0.000	1	83.2407	9.552	13	83.3060	8.877	14
742	74	74	4:SP3_SP2_SP3	B[4]	N[4,6]	N[4]	3:3:3:1:	3:4:3:	3:4:4:	N[4,6]-3:N[4]-3:N-3:Cl-1:	C[4,6]-3:B[4]-4:C[6]-3:	C[4,6]-3:B[4]-4:Si-4:	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl)	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]ClN)(C[6]C[6]N)	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]ClN)(SiC3)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl){1|N<3>,2|C<3>}	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]ClN)(C[6]C[6]N){1|Si<4>,1|C<3>,2|H<1>}	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]ClN)(SiC3){1|H<1>,2|C<3>}	82.5644	0.281	3	82.5644	0.079	3	82.5644	0.079	3	82.5644	0.079	3	82.5644	0.079	3	84.2193	30.576	5
742	74	74	4:SP3_SP2_SP3	B[4]	N[4]	N[4]	3:3:3:1:	4:4:4:	4:4:4:	N[4]-3:N[4]-3:C[6a]-3:Cl-1:	B[4]-4:As[4,4]-4:C-4:	B[4]-4:As[4,4]-4:C-4:	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl)	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3)	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3)	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl){2|C<3>,2|H<1>,2|N<3>}	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3){1|B<3>,2|C<3>,3|C<4>}	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3){1|B<3>,2|C<3>,3|C<4>}	93.8291	0.000	1	93.8291	0.000	1	93.8291	0.000	1	93.8291	0.000	1	86.7015	101.605	2	84.2193	30.576	5
742	74	74	4:SP3_SP2_SP3	B[4]	N[4]	N[4]	3:4:4:3:	4:3:3:	4:3:4:	N[4]-3:C[6]-4:C[6]-4:N[4]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[4]-3:C-4:	B[4](N[4]C[6a]C[4])(C[6]C[6]2H)2(N[4]C[4]C)	N[4](B[4]C[6]2N[4])(C[6a]C[6a]2)(C[4]N[4]N)	N[4](B[4]C[6]2N[4])(C[4]N[4]N)(CCCH)	B[4](N[4]C[6a]C[4])(C[6]C[6]2H)2(N[4]C[4]C){1|N<3>,2|C<3>,4|C<4>,8|H<1>}	N[4](B[4]C[6]2N[4])(C[6a]C[6a]2)(C[4]N[4]N){2|C<3>,4|H<1>,5|C<4>}	N[4](B[4]C[6]2N[4])(C[4]N[4]N)(CCCH){1|C<3>,2|H<1>,4|C<4>}	79.5739	0.000	1	79.5739	0.000	1	79.5739	0.000	1	79.5739	0.000	1	86.7015	101.605	2	84.2193	30.576	5
742	74	74	4:SP3_SP3_SP3	B[4,6,6]	N[4]	N[4]	3:4:4:3:	4:3:3:	4:3:4:	N[4]-3:C[6,6]-4:C[6,6]-4:N[4]-3:	B[4,6,6]-4:C[6a]-3:C[4]-3:	B[4,6,6]-4:C[4]-3:C-4:	B[4,6,6](N[4]C[6a]C[4])(C[6,6]C[6]2H)2(N[4]C[4]C)	N[4](B[4,6,6]C[6,6]2N[4])(C[6a]C[6a]2)(C[4]N[4]N)	N[4](B[4,6,6]C[6,6]2N[4])(C[4]N[4]N)(CCCH)	B[4,6,6](N[4]C[6a]C[4])(C[6,6]C[6]2H)2(N[4]C[4]C){1|N<3>,2|C<3>,2|C<4>,8|H<1>}	N[4](B[4,6,6]C[6,6]2N[4])(C[6a]C[6a]2)(C[4]N[4]N){2|C<3>,4|H<1>,5|C<4>}	N[4](B[4,6,6]C[6,6]2N[4])(C[4]N[4]N)(CCCH){1|C<3>,2|H<1>,4|C<4>}	79.3815	0.000	1	79.3815	0.000	1	79.3815	0.000	1	79.3815	0.000	1	79.3815	0.000	1	84.5854	27.047	6
742	74	74	4:SP3_SP3_SP3	B[4]	N[4]	N[4]	3:3:1:1:	4:3:3:	4:3:3:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4](N[4]C[6a]C[4])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N)	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N)	B[4](N[4]C[6a]C[4])2(Cl)2{1|N<3>,4|C<3>}	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	83.6831	0.000	1	83.6831	0.000	1	83.6831	0.000	1	83.6831	0.000	1	85.6262	25.685	5	84.5854	27.047	6
742	74	74	4:SP3_SP3_SP3	B[4]	N[4]	N[4]	3:3:1:1:	4:4:4:	4:4:4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:B[4]-4:Si-4:	B[4]-4:B[4]-4:Si-4:	B[4](N[4]B[4]Si)2(Cl)2	N[4](B[4]N[4]Cl2)2(SiClCC)	N[4](B[4]N[4]Cl2)2(SiClCC)	B[4](N[4]B[4]Si)2(Cl)2{2|Cl<1>}	N[4](B[4]N[4]Cl2)2(SiClCC){1|Si<4>}	N[4](B[4]N[4]Cl2)2(SiClCC){1|Si<4>}	92.3203	0.000	1	92.3203	0.000	1	92.3203	0.000	1	92.3203	0.000	1	85.6262	25.685	5	84.5854	27.047	6
742	74	74	4:SP3_SP3_SP3	B[4]	N[4]	N[4]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[4]-3:N[4]-3:Cl-1:	B[4]-4:B[4]-4:P-4:	B[4]-4:B[4]-4:P-4:	B[4](C[6a]C[6a]2)(N[4]B[4]P)2(Cl)	N[4](B[4]C[6a]N[4]Cl)2(PC3)	N[4](B[4]C[6a]N[4]Cl)2(PC3)	B[4](C[6a]C[6a]2)(N[4]B[4]P)2(Cl){1|Cl<1>,2|H<1>,3|C<3>}	N[4](B[4]C[6a]N[4]Cl)2(PC3){1|P<4>,4|C<3>}	N[4](B[4]C[6a]N[4]Cl)2(PC3){1|P<4>,4|C<3>}	89.6072	0.000	1	89.6072	0.000	1	89.6072	0.000	1	89.6072	0.000	1	85.6262	25.685	5	84.5854	27.047	6
742	74	74	4:SP3_SP3_SP3	B[4]	N[4]	N[4]	3:3:3:3:	4:3:4:	4:3:4:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[4]-3:C-4:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	N[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4])(CCCH)	N[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4])(CCCH)	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{4|F<1>,5|C<3>}	N[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4])(CCCH){1|C<4>,6|C<3>}	N[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4])(CCCH){1|C<4>,6|C<3>}	80.9596	0.000	1	80.9596	0.000	1	81.2602	0.181	2	81.2602	0.181	2	85.6262	25.685	5	84.5854	27.047	6
742	74	74	4:SP3_SP3_SP3	B[4]	N[4]	N[4]	3:3:3:3:	4:3:4:	4:3:4:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[4]-3:C-4:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	N[4](B[4]C[6a]2N[4])(C[4]N[4]C)(CCCH)	N[4](B[4]C[6a]2N[4])(C[4]N[4]C)(CCCH)	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{4|F<1>,5|C<3>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]C)(CCCH){1|C<4>,4|C<3>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]C)(CCCH){1|C<4>,4|C<3>}	81.5609	0.000	1	81.5609	0.000	1	81.2602	0.181	2	81.2602	0.181	2	85.6262	25.685	5	84.5854	27.047	6
742	74	226	4:SP3_SP2_SP2	B[4,5]	N[4]	O[4]	3:3:3:2:	4:3:3:	4:3:	N[4]-3:N[5]-3:C[5]-3:O[4]-2:	B[4,5]-4:C[6a]-3:C[4]-3:	B[4,5]-4:C[4]-3:	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4])	N[4](B[4,5]C[5]N[5]O[4])(C[6a]C[6a]2)(C[4]O[4]O)	O[4](B[4,5]C[5]N[4]N[5])(C[4]N[4]O)	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[4](B[4,5]C[5]N[5]O[4])(C[6a]C[6a]2)(C[4]O[4]O){3|C<4>,5|C<3>}	O[4](B[4,5]C[5]N[4]N[5])(C[4]N[4]O){1|C<4>,4|C<3>}	85.7867	0.000	1	85.7867	0.000	1	85.7867	0.000	1	85.7867	0.000	1	85.7867	0.000	1	85.7867	0.000	1
742	74	466	0:SP3_SP2_SP3	B[4]	N[4]	C[6]	3:4:4:3:	4:3:4:	4:4:4:1:	N[4]-3:C[6]-4:C[6]-4:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[6]-4:C[6]-4:H-1:	B[4](N[4]C[6a]C[4])(C[6]C[6]2H)2(N[4]C[4]C)	N[4](B[4]C[6]2N[4])(C[4]N[4]N)(CCCH)	C[6](B[4]C[6]N[4]2)(C[6]C[6]HH)2(H)	B[4](N[4]C[6a]C[4])(C[6]C[6]2H)2(N[4]C[4]C){1|N<3>,2|C<3>,4|C<4>,8|H<1>}	N[4](B[4]C[6]2N[4])(C[4]N[4]N)(CCCH){1|C<3>,2|H<1>,4|C<4>}	C[6](B[4]C[6]N[4]2)(C[6]C[6]HH)2(H){2|C<3>,4|C<4>,5|H<1>}	113.7985	2.548	2	113.7985	6.491	2	113.7985	6.491	2	113.7985	6.491	2	113.7985	6.491	2	113.7985	6.491	2
742	74	466	0:SP3_SP3_SP3	B[4,6,6]	N[4]	C[6,6]	3:4:4:3:	4:3:3:	4:4:4:1:	N[4]-3:C[6,6]-4:C[6,6]-4:N[4]-3:	B[4,6,6]-4:C[6a]-3:C[4]-3:	B[4,6,6]-4:C[6]-4:C[6]-4:H-1:	B[4,6,6](N[4]C[6a]C[4])(C[6,6]C[6]2H)2(N[4]C[4]C)	N[4](B[4,6,6]C[6,6]2N[4])(C[6a]C[6a]2)(C[4]N[4]N)	C[6,6](B[4,6,6]C[6,6]N[4]2)(C[6]C[6]HH)2(H)	B[4,6,6](N[4]C[6a]C[4])(C[6,6]C[6]2H)2(N[4]C[4]C){1|N<3>,2|C<3>,2|C<4>,8|H<1>}	N[4](B[4,6,6]C[6,6]2N[4])(C[6a]C[6a]2)(C[4]N[4]N){2|C<3>,4|H<1>,5|C<4>}	C[6,6](B[4,6,6]C[6,6]N[4]2)(C[6]C[6]HH)2(H){2|C<3>,3|C<4>,5|H<1>}	115.2170	2.374	2	115.2170	5.638	2	115.2170	5.638	2	115.2170	5.638	2	116.6707	6.997	4	115.6090	6.950	6
742	74	466	0:SP3_SP3_SP3	B[4,6,6]	N[4]	C[6,6]	3:4:4:3:	4:3:4:	4:4:4:1:	N[4]-3:C[6,6]-4:C[6,6]-4:N[4]-3:	B[4,6,6]-4:C[4]-3:C-4:	B[4,6,6]-4:C[6]-4:C[6]-4:H-1:	B[4,6,6](N[4]C[6a]C[4])(C[6,6]C[6]2H)2(N[4]C[4]C)	N[4](B[4,6,6]C[6,6]2N[4])(C[4]N[4]N)(CCCH)	C[6,6](B[4,6,6]C[6,6]N[4]2)(C[6]C[6]HH)2(H)	B[4,6,6](N[4]C[6a]C[4])(C[6,6]C[6]2H)2(N[4]C[4]C){1|N<3>,2|C<3>,2|C<4>,8|H<1>}	N[4](B[4,6,6]C[6,6]2N[4])(C[4]N[4]N)(CCCH){1|C<3>,2|H<1>,4|C<4>}	C[6,6](B[4,6,6]C[6,6]N[4]2)(C[6]C[6]HH)2(H){2|C<3>,3|C<4>,5|H<1>}	118.1245	2.627	2	118.1245	6.901	2	118.1245	6.901	2	118.1245	6.901	2	116.6707	6.997	4	115.6090	6.950	6
742	74	466	0:SP3_SP3_SP3	B[4]	N[4]	C[6]	3:4:4:3:	4:3:3:	4:4:4:1:	N[4]-3:C[6]-4:C[6]-4:N[4]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[6]-4:C[6]-4:H-1:	B[4](N[4]C[6a]C[4])(C[6]C[6]2H)2(N[4]C[4]C)	N[4](B[4]C[6]2N[4])(C[6a]C[6a]2)(C[4]N[4]N)	C[6](B[4]C[6]N[4]2)(C[6]C[6]HH)2(H)	B[4](N[4]C[6a]C[4])(C[6]C[6]2H)2(N[4]C[4]C){1|N<3>,2|C<3>,4|C<4>,8|H<1>}	N[4](B[4]C[6]2N[4])(C[6a]C[6a]2)(C[4]N[4]N){2|C<3>,4|H<1>,5|C<4>}	C[6](B[4]C[6]N[4]2)(C[6]C[6]HH)2(H){2|C<3>,4|C<4>,5|H<1>}	113.4855	0.482	2	113.4855	0.232	2	113.4855	0.232	2	113.4855	0.232	2	113.4855	0.232	2	115.6090	6.950	6
742	74	478	4:SP3_SP2_SP3	B[4]	N[4,6]	C[4]	3:4:1:1:	3:4:3:	3:4:4:1:	N[4,6]-3:C[4]-4:Cl-1:Cl-1:	C[4,6]-3:B[4]-4:C[6]-3:	C[4,6]-3:B[4]-4:P-4:H-1:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2	N[4,6](C[4,6]C[4]C[6])(B[4]C[4]Cl2)(C[6]C[6]C)	C[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Cl2)(PBCC)(H)	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2{1|C<4>,2|C<3>}	N[4,6](C[4,6]C[4]C[6])(B[4]C[4]Cl2)(C[6]C[6]C){1|C<3>,1|P<4>,3|H<1>}	C[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Cl2)(PBCC)(H){1|H<1>,2|C<3>}	83.6467	0.000	1	83.6467	0.000	1	83.4863	0.051	2	83.4863	0.051	2	83.2785	0.155	3	86.3655	23.876	6
742	74	478	4:SP3_SP2_SP3	B[4]	N[4,6]	C[4]	3:4:1:1:	3:4:3:	3:4:4:1:	N[4,6]-3:C[4]-4:Cl-1:Cl-1:	C[4,6]-3:B[4]-4:C[6]-3:	C[4,6]-3:B[4]-4:P-4:H-1:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2	N[4,6](C[4,6]C[4]C[6])(B[4]C[4]Cl2)(C[6]C[6]C)	C[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Cl2)(PGaCC)(H)	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2{1|C<4>,2|C<3>}	N[4,6](C[4,6]C[4]C[6])(B[4]C[4]Cl2)(C[6]C[6]C){1|C<3>,1|P<4>,3|H<1>}	C[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Cl2)(PGaCC)(H){1|H<1>,2|C<3>}	83.3260	0.000	1	83.3260	0.000	1	83.4863	0.051	2	83.4863	0.051	2	83.2785	0.155	3	86.3655	23.876	6
742	74	478	4:SP3_SP2_SP3	B[4]	N[4,6]	C[4]	3:4:3:3:	4:3:3:	4:3:1:1:	N[4,6]-3:C[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4,6]-3:C[6]-3:	B[4]-4:C[4,6]-3:H-1:H-1:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[6a]C[6a]2)2	N[4,6](B[4]C[6a]2C[4])(C[4,6]C[4]C[6])(C[6]C[6]C)	C[4](B[4]N[4,6]C[6a]2)(C[4,6]N[4,6]C[6])(H)2	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[6a]C[6a]2)2{1|C<4>,4|F<1>,6|C<3>}	N[4,6](B[4]C[6a]2C[4])(C[4,6]C[4]C[6])(C[6]C[6]C){4|H<1>,5|C<3>}	C[4](B[4]N[4,6]C[6a]2)(C[4,6]N[4,6]C[6])(H)2{1|H<1>,6|C<3>}	82.8628	0.000	1	82.8628	0.000	1	82.8628	0.000	1	82.8628	0.000	1	83.2785	0.155	3	86.3655	23.876	6
742	74	478	4:SP3_SP2_SP3	B[4]	N[4]	C[4]	3:3:3:4:	4:3:4:	4:4:1:1:	N[4]-3:C[6a]-3:C[6a]-3:C[4]-4:	B[4]-4:C[6a]-3:P[4]-4:	B[4]-4:P[4]-4:H-1:H-1:	B[4](N[4]C[6a]P[4])(C[6a]C[6a]2)2(C[4]P[4]HH)	N[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)(P[4]C[4]CC)	C[4](B[4]C[6a]2N[4])(P[4]N[4]CC)(H)2	B[4](N[4]C[6a]P[4])(C[6a]C[6a]2)2(C[4]P[4]HH){2|C<4>,4|F<1>,6|C<3>}	N[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)(P[4]C[4]CC){2|C<4>,2|H<1>,6|C<3>}	C[4](B[4]C[6a]2N[4])(P[4]N[4]CC)(H)2{5|C<3>}	91.4376	0.000	1	91.4376	0.000	1	91.4376	0.000	1	91.4376	0.000	1	89.4526	30.946	3	86.3655	23.876	6
742	74	478	4:SP3_SP2_SP3	B[4]	N[4]	C[4]	3:4:1:1:	4:3:3:	4:3:3:1:	N[4]-3:C[4]-4:Cl-1:Cl-1:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[4]-3:C-3:H-1:	B[4](N[4]C[6a]C[4])(C[4]C[4]CH)(Cl)2	N[4](B[4]C[4]Cl2)(C[6a]C[6a]2)(C[4]C[4]C)	C[4](B[4]N[4]Cl2)(C[4]N[4]C)(CCN)(H)	B[4](N[4]C[6a]C[4])(C[4]C[4]CH)(Cl)2{1|C<4>,2|C<3>}	N[4](B[4]C[4]Cl2)(C[6a]C[6a]2)(C[4]C[4]C){1|H<1>,2|C<4>,3|C<3>}	C[4](B[4]N[4]Cl2)(C[4]N[4]C)(CCN)(H){1|C<3>}	83.1694	0.000	1	83.1694	0.000	1	83.1694	0.000	1	83.1694	0.000	1	89.4526	30.946	3	86.3655	23.876	6
742	74	478	4:SP3_SP2_SP3	B[4]	N[4]	C[4]	4:3:3:3:	4:4:4:	4:3:4:1:	C[4]-4:C[6a]-3:C[6a]-3:N[4]-3:	B[4]-4:P[4]-4:Si-4:	B[4]-4:C[6a]-3:P[4]-4:H-1:	B[4](C[4]C[6a]P[4]H)(C[6a]C[6a]2)2(N[4]P[4]Si)	N[4](B[4]C[6a]2C[4])(P[4]C[4]CC)(SiC3)	C[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(P[4]N[4]CC)(H)	B[4](C[4]C[6a]P[4]H)(C[6a]C[6a]2)2(N[4]P[4]Si){2|C<4>,4|F<1>,6|C<3>}	N[4](B[4]C[6a]2C[4])(P[4]C[4]CC)(SiC3){1|H<1>,5|C<3>}	C[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(P[4]N[4]CC)(H){1|Si<4>,2|H<1>,6|C<3>}	93.7507	0.000	1	93.7507	0.000	1	93.7507	0.000	1	93.7507	0.000	1	89.4526	30.946	3	86.3655	23.876	6
742	74	542	0:SP3_SP2_SP2	B[4,5]	N[4]	N[5]	3:3:3:2:	4:3:3:	4:3:3:	N[4]-3:N[5]-3:C[5]-3:O[4]-2:	B[4,5]-4:C[6a]-3:C[4]-3:	B[4,5]-4:C[6a]-3:C[5]-3:	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4])	N[4](B[4,5]C[5]N[5]O[4])(C[6a]C[6a]2)(C[4]O[4]O)	N[5](B[4,5]C[5]N[4]O[4])(C[6a]C[6a]2)(C[5]C[5]C)	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[4](B[4,5]C[5]N[5]O[4])(C[6a]C[6a]2)(C[4]O[4]O){3|C<4>,5|C<3>}	N[5](B[4,5]C[5]N[4]O[4])(C[6a]C[6a]2)(C[5]C[5]C){1|H<1>,3|C<4>,4|C<3>}	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1
742	74	643	0:SP3_SP2_SP2	B[4]	N[4,6]	C[6a]	3:4:3:3:	4:3:3:	4:3:3:	N[4,6]-3:C[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4,6]-3:C[6]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[6a]C[6a]2)2	N[4,6](B[4]C[6a]2C[4])(C[4,6]C[4]C[6])(C[6]C[6]C)	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[6a]C[6a]2)2{1|C<4>,4|F<1>,6|C<3>}	N[4,6](B[4]C[6a]2C[4])(C[4,6]C[4]C[6])(C[6]C[6]C){4|H<1>,5|C<3>}	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2{2|F<1>,2|H<1>,5|C<3>}	112.4900	2.138	2	112.4900	4.572	2	112.4900	4.572	2	112.4900	4.572	2	112.4900	4.572	2	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[4]-3:N[4]-3:C[6a]-3:Cl-1:	B[4]-4:As[4,4]-4:C-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl)	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3)	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl){2|C<3>,2|H<1>,2|N<3>}	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3){1|B<3>,2|C<3>,3|C<4>}	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2{1|As<4>,1|C<3>,2|C<4>,2|H<1>}	116.7160	0.000	1	116.7160	0.000	1	116.7160	0.000	1	116.7160	0.000	1	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:2:	4:4:3:	4:3:3:	N[4]-3:C[6a]-3:C[6a]-3:S[4]-2:	B[4]-4:C[3x6]-4:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]C[3x6]C[4])(C[6a]C[6a]2)2(S[4]C[4])	N[4](B[4]C[6a]2S[4])(C[3x6]C[6,6]3)(C[4]S[4]H)	C[6a](B[4]C[6a]N[4]S[4])(C[6a]C[6a]F)2	B[4](N[4]C[3x6]C[4])(C[6a]C[6a]2)2(S[4]C[4]){1|H<1>,3|C<4>,4|C<3>,4|F<1>}	N[4](B[4]C[6a]2S[4])(C[3x6]C[6,6]3)(C[4]S[4]H){3|C<4>,4|C<3>,6|H<1>}	C[6a](B[4]C[6a]N[4]S[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,4|C<3>}	115.0675	3.514	2	115.0675	12.345	2	115.0675	12.345	2	115.0675	12.345	2	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[4]-3:N[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]C[6a]C[4])2(C[6a]C[6a]2)2	N[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(C[4]N[4]C)	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](N[4]C[6a]C[4])2(C[6a]C[6a]2)2{1|C<4>,4|F<1>,8|C<3>}	N[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(C[4]N[4]C){2|C<4>,7|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|F<1>,6|C<3>}	112.7525	3.256	2	113.5805	4.880	4	113.5805	4.880	4	113.5805	4.880	4	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[4]-3:N[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]C[6a]C[4])2(C[6a]C[6a]2)2	N[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(C[4]N[4]C)	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](N[4]C[6a]C[4])2(C[6a]C[6a]2)2{1|C<4>,4|F<1>,8|C<3>}	N[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(C[4]N[4]C){2|F<1>,7|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|F<1>,6|C<3>}	114.4085	1.138	2	113.5805	4.880	4	113.5805	4.880	4	113.5805	4.880	4	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:3:	4:3:4:	3:3:4:	C[6a]-3:N[4]-3:N[4]-3:N-3:	B[4]-4:C[4]-3:C-4:	C[6a]-3:C[6a]-3:B[4]-4:	B[4](C[6a]C[6a]2)(N[4]C[4]C)2(NC[6a]H)	N[4](B[4]C[6a]N[4]N)(C[4]N[4]C)(CC3)	C[6a](C[6a]C[6a]H)2(B[4]N[4]2N)	B[4](C[6a]C[6a]2)(N[4]C[4]C)2(NC[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[4](B[4]C[6a]N[4]N)(C[4]N[4]C)(CC3){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(B[4]N[4]2N){2|C<3>,2|C<4>,2|H<1>}	112.7875	2.976	2	112.7875	8.858	2	112.7875	8.858	2	112.7875	8.858	2	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CC3)	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{1|H<1>,4|C<3>,4|F<1>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CC3){1|C<4>,4|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|C<4>,2|F<1>,4|C<3>}	113.9540	2.628	4	113.9540	6.904	4	114.1519	3.690	8	114.1519	3.690	8	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CCCH)	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{1|H<1>,4|C<3>,4|F<1>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]H)(CCCH){1|C<4>,4|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|C<4>,2|F<1>,4|C<3>}	114.3498	1.265	4	114.3498	1.601	4	114.1519	3.690	8	114.1519	3.690	8	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:3:	4:4:2:	4:3:3:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:B[4]-4:N-2:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(N[4]B[4]N)2	N[4](B[4]C[6a]2N[4])2(NN)	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(N[4]B[4]N)2{4|F<1>,6|C<3>}	N[4](B[4]C[6a]2N[4])2(NN){1|N<2>,8|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{1|B<4>,2|F<1>,2|N<2>,3|C<3>}	114.2978	0.718	4	114.2978	0.515	4	114.2978	0.515	4	114.2978	0.515	4	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	N[4]-3:C[6a]-3:C[6a]-3:C[4]-4:	B[4]-4:C[6a]-3:P[4]-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]C[6a]P[4])(C[6a]C[6a]2)2(C[4]P[4]HH)	N[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)(P[4]C[4]CC)	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	B[4](N[4]C[6a]P[4])(C[6a]C[6a]2)2(C[4]P[4]HH){2|C<4>,4|F<1>,6|C<3>}	N[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)(P[4]C[4]CC){2|C<4>,2|H<1>,6|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{1|P<4>,2|F<1>,2|H<1>,4|C<3>}	117.1895	1.404	2	117.1895	1.970	2	117.1895	1.970	2	117.1895	1.970	2	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP2	B[4]	N[4]	C[6a]	4:3:3:3:	4:4:4:	4:3:3:	C[4]-4:C[6a]-3:C[6a]-3:N[4]-3:	B[4]-4:P[4]-4:Si-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4]C[6a]P[4]H)(C[6a]C[6a]2)2(N[4]P[4]Si)	N[4](B[4]C[6a]2C[4])(P[4]C[4]CC)(SiC3)	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	B[4](C[4]C[6a]P[4]H)(C[6a]C[6a]2)2(N[4]P[4]Si){2|C<4>,4|F<1>,6|C<3>}	N[4](B[4]C[6a]2C[4])(P[4]C[4]CC)(SiC3){1|H<1>,5|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{1|Si<4>,1|H<1>,1|P<4>,2|F<1>,4|C<3>}	116.2900	4.456	2	116.2900	19.858	2	116.2900	19.858	2	116.2900	19.858	2	114.5645	5.073	25	114.4109	5.165	27
742	74	643	0:SP3_SP2_SP3	B[4]	N[4]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:N[4]-3:N[4]-3:Cl-1:	B[4]-4:B[4]-4:P-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)(N[4]B[4]P)2(Cl)	N[4](B[4]C[6a]N[4]Cl)2(PC3)	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2	B[4](C[6a]C[6a]2)(N[4]B[4]P)2(Cl){1|Cl<1>,2|H<1>,3|C<3>}	N[4](B[4]C[6a]N[4]Cl)2(PC3){1|P<4>,4|C<3>}	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2{1|B<4>,1|C<3>,2|H<1>,2|P<4>}	118.4515	0.431	2	118.4515	0.185	2	118.4515	0.185	2	118.2517	0.213	3	115.7195	8.676	11	115.7195	8.676	11
742	74	643	0:SP3_SP2_SP3	B[4]	N[4]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[4]-3:N[4]-3:C[6a]-3:Cl-1:	B[4]-4:As[4,4]-4:C-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl)	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3)	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl){2|C<3>,2|H<1>,2|N<3>}	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3){1|B<3>,2|C<3>,3|C<4>}	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2{1|As<4>,1|C<3>,2|C<4>,2|H<1>}	117.8520	0.000	1	117.8520	0.000	1	117.8520	0.000	1	118.2517	0.213	3	115.7195	8.676	11	115.7195	8.676	11
742	74	643	0:SP3_SP2_SP3	B[4]	N[4]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	N[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4])(CCCH)	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{4|F<1>,5|C<3>}	N[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4])(CCCH){1|C<4>,6|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|C<4>,2|F<1>,4|C<3>}	114.4663	2.849	4	114.4663	8.114	4	114.7700	8.555	8	114.7700	8.555	8	115.7195	8.676	11	115.7195	8.676	11
742	74	643	0:SP3_SP2_SP3	B[4]	N[4]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	N[4](B[4]C[6a]2N[4])(C[4]N[4]C)(CCCH)	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{4|F<1>,5|C<3>}	N[4](B[4]C[6a]2N[4])(C[4]N[4]C)(CCCH){1|C<4>,4|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|C<4>,2|F<1>,4|C<3>}	115.0737	3.406	4	115.0737	11.602	4	114.7700	8.555	8	114.7700	8.555	8	115.7195	8.676	11	115.7195	8.676	11
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4,6]	Cl	3:3:3:1:	3:4:3:	4:	N[4,6]-3:N[4]-3:N-3:Cl-1:	C[4,6]-3:B[4]-4:C[6]-3:	B[4]-4:	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl)	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]ClN)(C[6]C[6]N)	Cl(B[4]N[4,6]N[4]N)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl){1|N<3>,2|C<3>}	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]ClN)(C[6]C[6]N){1|Si<4>,1|C<3>,2|H<1>}	Cl(B[4]N[4,6]N[4]N)	108.7043	0.404	3	108.7043	0.163	3	108.7043	0.163	3	108.7043	0.163	3	110.3530	2.849	7	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4,6]	Cl	3:4:1:1:	3:4:3:	4:	N[4,6]-3:C[4]-4:Cl-1:Cl-1:	C[4,6]-3:B[4]-4:C[6]-3:	B[4]-4:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2	N[4,6](C[4,6]C[4]C[6])(B[4]C[4]Cl2)(C[6]C[6]C)	Cl(B[4]N[4,6]C[4]Cl)	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2{1|C<4>,2|C<3>}	N[4,6](C[4,6]C[4]C[6])(B[4]C[4]Cl2)(C[6]C[6]C){1|C<3>,1|P<4>,3|H<1>}	Cl(B[4]N[4,6]C[4]Cl)	111.5895	0.912	4	111.5895	0.832	4	111.5895	0.832	4	111.5895	0.832	4	110.3530	2.849	7	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4]	Cl	3:3:1:1:	4:3:3:	4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:	B[4](N[4]C[6a]C[4])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N)	Cl(B[4]N[4]2Cl)	B[4](N[4]C[6a]C[4])2(Cl)2{1|N<3>,4|C<3>}	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	Cl(B[4]N[4]2Cl)	114.9920	3.030	4	114.9920	9.182	4	114.9920	9.182	4	114.9920	9.182	4	114.5302	4.842	19	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4]	Cl	3:3:1:1:	4:4:3:	4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6]-4:C[4]-3:	B[4]-4:	B[4](N[4]C[4]C[6])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]C)	Cl(B[4]N[4]2Cl)	B[4](N[4]C[4]C[6])2(Cl)2{2|H<1>,5|C<4>}	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]C){3|C<4>,4|H<1>}	Cl(B[4]N[4]2Cl)	115.2195	0.963	4	115.2195	0.927	4	115.3466	1.218	8	115.1323	1.346	10	114.5302	4.842	19	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4]	Cl	3:3:1:1:	4:4:3:	4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6]-4:C[4]-3:	B[4]-4:	B[4](N[4]C[4]C[6])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]N)	Cl(B[4]N[4]2Cl)	B[4](N[4]C[4]C[6])2(Cl)2{1|N<3>,2|H<1>,4|C<4>}	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]N){3|C<4>,4|H<1>}	Cl(B[4]N[4]2Cl)	115.4737	1.368	4	115.4737	1.872	4	115.3466	1.218	8	115.1323	1.346	10	114.5302	4.842	19	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4]	Cl	3:3:1:1:	4:4:3:	4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	P[4]-4:B[4]-4:C[6a]-3:	B[4]-4:	B[4](N[4]C[6a]P[4])(N[4]P[4]C)(Cl)2	N[4](P[4]C[6a]2N[4])(B[4]N[4]Cl2)(C[6a]C[6a]2)	Cl(B[4]N[4]2Cl)	B[4](N[4]C[6a]P[4])(N[4]P[4]C)(Cl)2{4|C<3>}	N[4](P[4]C[6a]2N[4])(B[4]N[4]Cl2)(C[6a]C[6a]2){3|C<4>,6|C<3>}	Cl(B[4]N[4]2Cl)	114.2750	1.324	2	114.2750	1.752	2	114.2750	1.752	2	115.1323	1.346	10	114.5302	4.842	19	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4]	Cl	3:3:1:1:	4:4:4:	4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	P[4]-4:B[4]-4:C-4:	B[4]-4:	B[4](N[4]C[6a]P[4])(N[4]P[4]C)(Cl)2	N[4](P[4]C[6a]2N[4])(B[4]N[4]Cl2)(CC3)	Cl(B[4]N[4]2Cl)	B[4](N[4]C[6a]P[4])(N[4]P[4]C)(Cl)2{4|C<3>}	N[4](P[4]C[6a]2N[4])(B[4]N[4]Cl2)(CC3){5|C<3>}	Cl(B[4]N[4]2Cl)	115.4245	0.511	2	115.4245	0.261	2	115.4245	0.261	2	115.4245	0.261	2	114.5302	4.842	19	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4]	Cl	3:3:3:1:	4:4:4:	4:	N[4]-3:N[4]-3:C[6a]-3:Cl-1:	B[4]-4:As[4,4]-4:C-4:	B[4]-4:	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl)	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3)	Cl(B[4]C[6a]N[4]2)	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl){2|C<3>,2|H<1>,2|N<3>}	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3){1|B<3>,2|C<3>,3|C<4>}	Cl(B[4]C[6a]N[4]2)	108.9170	0.000	1	108.9170	0.000	1	108.9170	0.000	1	108.9170	0.000	1	114.5302	4.842	19	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP2	B[4]	N[4]	Cl	3:4:1:1:	4:3:3:	4:	N[4]-3:C[4]-4:Cl-1:Cl-1:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:	B[4](N[4]C[6a]C[4])(C[4]C[4]CH)(Cl)2	N[4](B[4]C[4]Cl2)(C[6a]C[6a]2)(C[4]C[4]C)	Cl(B[4]C[4]N[4]Cl)	B[4](N[4]C[6a]C[4])(C[4]C[4]CH)(Cl)2{1|C<4>,2|C<3>}	N[4](B[4]C[4]Cl2)(C[6a]C[6a]2)(C[4]C[4]C){1|H<1>,2|C<4>,3|C<3>}	Cl(B[4]C[4]N[4]Cl)	112.5080	1.215	2	112.5080	1.476	2	112.5080	1.476	2	112.5080	1.476	2	114.5302	4.842	19	113.4055	7.741	26
742	74	790	0:SP3_SP-NON_SP3	B[4]	N[4]	Cl	3:3:1:1:	4:3:3:	4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:	B[4](N[4]C[6a]C[4])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N)	Cl(B[4]N[4]2Cl)	B[4](N[4]C[6a]C[4])2(Cl)2{1|N<3>,4|C<3>}	N[4](B[4]N[4]Cl2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	Cl(B[4]N[4]2Cl)	115.1765	2.359	4	115.1765	5.566	4	115.1765	5.566	4	115.1765	5.566	4	113.5537	5.745	16	113.5537	5.745	16
742	74	790	0:SP3_SP-NON_SP3	B[4]	N[4]	Cl	3:3:1:1:	4:4:3:	4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:C[6]-4:C[4]-3:	B[4]-4:	B[4](N[4]C[4]C[6])2(Cl)2	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]N)	Cl(B[4]N[4]2Cl)	B[4](N[4]C[4]C[6])2(Cl)2{1|N<3>,2|H<1>,4|C<4>}	N[4](B[4]N[4]Cl2)(C[6]C[6]2H)(C[4]N[4]N){3|C<4>,4|H<1>}	Cl(B[4]N[4]2Cl)	115.5635	1.595	2	115.5635	2.543	2	115.5635	2.543	2	115.5635	2.543	2	113.5537	5.745	16	113.5537	5.745	16
742	74	790	0:SP3_SP-NON_SP3	B[4]	N[4]	Cl	3:3:1:1:	4:4:4:	4:	N[4]-3:N[4]-3:Cl-1:Cl-1:	B[4]-4:B[4]-4:Si-4:	B[4]-4:	B[4](N[4]B[4]Si)2(Cl)2	N[4](B[4]N[4]Cl2)2(SiClCC)	Cl(B[4]N[4]2Cl)	B[4](N[4]B[4]Si)2(Cl)2{2|Cl<1>}	N[4](B[4]N[4]Cl2)2(SiClCC){1|Si<4>}	Cl(B[4]N[4]2Cl)	113.0982	1.730	4	113.0982	2.992	4	113.0982	2.992	4	113.0982	2.992	4	113.5537	5.745	16	113.5537	5.745	16
742	74	790	0:SP3_SP-NON_SP3	B[4]	N[4]	Cl	3:3:3:1:	3:4:4:	4:	N[4,6]-3:N[4]-3:N-3:Cl-1:	C[4,6]-3:B[4]-4:Si-4:	B[4]-4:	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl)	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]ClN)(SiC3)	Cl(B[4]N[4,6]N[4]N)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl){1|N<3>,2|C<3>}	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]ClN)(SiC3){1|H<1>,2|C<3>}	Cl(B[4]N[4,6]N[4]N)	114.0690	0.334	3	114.0690	0.111	3	114.0690	0.111	3	114.0690	0.111	3	113.5537	5.745	16	113.5537	5.745	16
742	74	790	0:SP3_SP-NON_SP3	B[4]	N[4]	Cl	3:3:3:1:	4:4:4:	4:	C[6a]-3:N[4]-3:N[4]-3:Cl-1:	B[4]-4:B[4]-4:P-4:	B[4]-4:	B[4](C[6a]C[6a]2)(N[4]B[4]P)2(Cl)	N[4](B[4]C[6a]N[4]Cl)2(PC3)	Cl(B[4]C[6a]N[4]2)	B[4](C[6a]C[6a]2)(N[4]B[4]P)2(Cl){1|Cl<1>,2|H<1>,3|C<3>}	N[4](B[4]C[6a]N[4]Cl)2(PC3){1|P<4>,4|C<3>}	Cl(B[4]C[6a]N[4]2)	110.6550	0.997	2	110.6550	0.994	2	110.6550	0.994	2	110.1420	1.287	3	113.5537	5.745	16	113.5537	5.745	16
742	74	790	0:SP3_SP-NON_SP3	B[4]	N[4]	Cl	3:3:3:1:	4:4:4:	4:	N[4]-3:N[4]-3:C[6a]-3:Cl-1:	B[4]-4:As[4,4]-4:C-4:	B[4]-4:	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl)	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3)	Cl(B[4]C[6a]N[4]2)	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl){2|C<3>,2|H<1>,2|N<3>}	N[4](B[4]C[6a]N[4]Cl)(As[4,4]N[4]3)(CC3){1|B<3>,2|C<3>,3|C<4>}	Cl(B[4]C[6a]N[4]2)	109.1160	0.000	1	109.1160	0.000	1	109.1160	0.000	1	110.1420	1.287	3	113.5537	5.745	16	113.5537	5.745	16
742	74	818	0:SP3_SP2_SP2	B[4,5]	N[4]	C[5]	3:3:3:2:	4:3:3:	4:3:4:	N[4]-3:N[5]-3:C[5]-3:O[4]-2:	B[4,5]-4:C[6a]-3:C[4]-3:	B[4,5]-4:C[5]-3:C-4:	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4])	N[4](B[4,5]C[5]N[5]O[4])(C[6a]C[6a]2)(C[4]O[4]O)	C[5](B[4,5]N[4]N[5]O[4])(C[5]C[5]H)(CC3)	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[4](B[4,5]C[5]N[5]O[4])(C[6a]C[6a]2)(C[4]O[4]O){3|C<4>,5|C<3>}	C[5](B[4,5]N[4]N[5]O[4])(C[5]C[5]H)(CC3){1|C<4>,3|C<3>}	127.6730	0.000	1	127.6730	0.000	1	127.6730	0.000	1	127.6730	0.000	1	127.6730	0.000	1	127.6730	0.000	1
742	74	866	4:SP3_SP2_SP2	B[4]	N[4]	S[4]	3:3:3:2:	4:4:3:	4:3:	N[4]-3:C[6a]-3:C[6a]-3:S[4]-2:	B[4]-4:C[3x6]-4:C[4]-3:	B[4]-4:C[4]-3:	B[4](N[4]C[3x6]C[4])(C[6a]C[6a]2)2(S[4]C[4])	N[4](B[4]C[6a]2S[4])(C[3x6]C[6,6]3)(C[4]S[4]H)	S[4](B[4]C[6a]2N[4])(C[4]N[4]H)	B[4](N[4]C[3x6]C[4])(C[6a]C[6a]2)2(S[4]C[4]){1|H<1>,3|C<4>,4|C<3>,4|F<1>}	N[4](B[4]C[6a]2S[4])(C[3x6]C[6,6]3)(C[4]S[4]H){3|C<4>,4|C<3>,6|H<1>}	S[4](B[4]C[6a]2N[4])(C[4]N[4]H){1|C<4>,4|C<3>}	83.3509	0.000	1	83.3509	0.000	1	83.3509	0.000	1	83.3509	0.000	1	83.3509	0.000	1	83.3509	0.000	1
742	74	924	0:SP3_SP-NON_SP2	B[4]	N[4,6]	Br	3:3:1:1:	3:4:3:	4:	N[4,6]-3:N[4]-3:Br-1:Br-1:	C[4,6]-3:B[4]-4:C[6]-3:	B[4]-4:	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(Br)2	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]Br2)(C[6]C[6]C)	Br(B[4]N[4,6]N[4]Br)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(Br)2{1|C<4>,2|C<3>}	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]Br2)(C[6]C[6]C){1|Si<4>,1|C<3>,2|H<1>}	Br(B[4]N[4,6]N[4]Br)	113.3550	0.028	2	113.3550	0.001	2	113.3550	0.001	2	113.3550	0.001	2	113.3550	0.001	2	115.0541	2.533	14
742	74	924	0:SP3_SP-NON_SP2	B[4]	N[4]	Br	3:3:1:1:	3:4:4:	4:	N[4,6]-3:N[4]-3:Br-1:Br-1:	C[4,6]-3:B[4]-4:Si-4:	B[4]-4:	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(Br)2	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Br2)(SiC3)	Br(B[4]N[4,6]N[4]Br)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(Br)2{1|C<4>,2|C<3>}	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Br2)(SiC3){1|H<1>,2|C<3>}	Br(B[4]N[4,6]N[4]Br)	115.9485	0.549	2	115.9485	0.302	2	115.9485	0.302	2	115.1414	0.768	8	115.3373	2.382	12	115.0541	2.533	14
742	74	924	0:SP3_SP-NON_SP2	B[4]	N[4]	Br	3:3:1:1:	3:4:4:	4:	N[4]-3:N[4]-3:Br-1:Br-1:	C[4]-3:B[4]-4:C[6]-4:	B[4]-4:	B[4](N[4]C[4]C[6])2(Br)2	N[4](C[4]C[5]N[4])(B[4]N[4]Br2)(C[6]C[6]2H)	Br(B[4]N[4]2Br)	B[4](N[4]C[4]C[6])2(Br)2{2|H<1>,5|C<4>}	N[4](C[4]C[5]N[4])(B[4]N[4]Br2)(C[6]C[6]2H){1|Fe<10>,4|H<1>,5|C<4>}	Br(B[4]N[4]2Br)	114.9735	0.971	4	114.9735	0.942	4	114.9735	0.942	4	115.1414	0.768	8	115.3373	2.382	12	115.0541	2.533	14
742	74	924	0:SP3_SP-NON_SP2	B[4]	N[4]	Br	3:3:1:1:	3:4:4:	4:	N[4]-3:N[4]-3:Br-1:Br-1:	C[4]-3:B[4]-4:Si-4:	B[4]-4:	B[4](N[4]C[4]Si)2(Br)2	N[4](C[4]C[6a]N[4])(B[4]N[4]Br2)(SiC3)	Br(B[4]N[4]2Br)	B[4](N[4]C[4]Si)2(Br)2{1|C<3>}	N[4](C[4]C[6a]N[4])(B[4]N[4]Br2)(SiC3){1|Si<4>,2|C<3>}	Br(B[4]N[4]2Br)	114.6700	0.624	2	114.6700	0.389	2	114.6700	0.389	2	115.1414	0.768	8	115.3373	2.382	12	115.0541	2.533	14
742	74	924	0:SP3_SP-NON_SP2	B[4]	N[4]	Br	3:3:1:1:	4:3:3:	4:	N[4]-3:N[4]-3:Br-1:Br-1:	B[4]-4:C[6a]-3:C[4]-3:	B[4]-4:	B[4](N[4]C[6a]C[4])2(Br)2	N[4](B[4]N[4]Br2)(C[6a]C[6a]2)(C[4]N[4]N)	Br(B[4]N[4]2Br)	B[4](N[4]C[6a]C[4])2(Br)2{1|N<3>,4|C<3>}	N[4](B[4]N[4]Br2)(C[6a]C[6a]2)(C[4]N[4]N){2|C<4>,3|C<3>}	Br(B[4]N[4]2Br)	115.7292	2.575	4	115.7292	6.633	4	115.7292	6.633	4	115.7292	6.633	4	115.3373	2.382	12	115.0541	2.533	14
742	74	956	0:SP3_SP2_SP2	B[4]	N[4,6]	N	3:3:3:1:	3:4:3:	4:3:4:	N[4,6]-3:N[4]-3:N-3:Cl-1:	C[4,6]-3:B[4]-4:C[6]-3:	B[4]-4:C[6]-3:Si-4:	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl)	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]ClN)(C[6]C[6]N)	N(B[4]N[4,6]N[4]Cl)(C[6]N[4,6]C[6])(SiC3)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl){1|N<3>,2|C<3>}	N[4,6](C[4,6]C[6]N[4])(B[4]N[4]ClN)(C[6]C[6]N){1|Si<4>,1|C<3>,2|H<1>}	N(B[4]N[4,6]N[4]Cl)(C[6]N[4,6]C[6])(SiC3)	116.3523	0.417	3	116.3523	0.174	3	116.3523	0.174	3	116.3523	0.174	3	116.3523	0.174	3	116.9936	1.125	5
742	74	956	0:SP3_SP2_SP2	B[4]	N[4]	N	3:3:3:3:	4:3:4:	4:3:1:	C[6a]-3:N[4]-3:N[4]-3:N-3:	B[4]-4:C[4]-3:C-4:	B[4]-4:C[6a]-3:H-1:	B[4](C[6a]C[6a]2)(N[4]C[4]C)2(NC[6a]H)	N[4](B[4]C[6a]N[4]N)(C[4]N[4]C)(CC3)	N(B[4]C[6a]N[4]2)(C[6a]C[6a]2)(H)	B[4](C[6a]C[6a]2)(N[4]C[4]C)2(NC[6a]H){1|C<4>,2|C<3>,2|H<1>}	N[4](B[4]C[6a]N[4]N)(C[4]N[4]C)(CC3){1|C<4>,2|C<3>}	N(B[4]C[6a]N[4]2)(C[6a]C[6a]2)(H)	117.9555	1.033	2	117.9555	1.067	2	117.9555	1.067	2	117.9555	1.067	2	117.9555	1.067	2	116.9936	1.125	5
742	74	956	0:SP3_SP2_SP3	B[4]	N[4]	N	3:3:3:1:	3:4:4:	4:3:4:	N[4,6]-3:N[4]-3:N-3:Cl-1:	C[4,6]-3:B[4]-4:Si-4:	B[4]-4:C[6]-3:Si-4:	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl)	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]ClN)(SiC3)	N(B[4]N[4,6]N[4]Cl)(C[6]N[4,6]C[6])(SiC3)	B[4](N[4,6]C[4,6]C[6])(N[4]C[4,6]Si)(NC[6]Si)(Cl){1|N<3>,2|C<3>}	N[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]ClN)(SiC3){1|H<1>,2|C<3>}	N(B[4]N[4,6]N[4]Cl)(C[6]N[4,6]C[6])(SiC3)	117.8817	0.386	3	117.8817	0.149	3	117.8817	0.149	3	117.8817	0.149	3	117.8817	0.149	3	117.8817	0.149	3
742	126	474	5:SP3_SP3_SP3	B[4,5]	S[4,5]	C[5]	3:3:3:4:	4:3:3:	4:3:4:4:	S[4,5]-3:C[4]-3:C[6a]-3:C[5]-4:	B[4,5]-4:C[5]-3:C[4]-3:	B[4,5]-4:C[5]-3:C-4:C-4:	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC)	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C)	C[5](B[4,5]S[4,5]C[6a]C[4])(C[5]C[5]C)(CH3)2	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<4>,2|F<1>,5|C<3>}	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C){3|C<4>,5|C<3>}	C[5](B[4,5]S[4,5]C[6a]C[4])(C[5]C[5]C)(CH3)2{5|C<3>}	101.6730	0.000	1	101.6730	0.000	1	101.6730	0.000	1	101.6730	0.000	1	101.6730	0.000	1	101.6730	0.000	1
742	126	643	0:SP3_SP2_SP3	B[4,5]	S[4,5]	C[6a]	3:3:3:4:	4:3:3:	4:3:3:	S[4,5]-3:C[4]-3:C[6a]-3:C[5]-4:	B[4,5]-4:C[5]-3:C[4]-3:	B[4,5]-4:C[6a]-3:C[6a]-3:	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC)	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C)	C[6a](B[4,5]S[4,5]C[4]C[5])(C[6a]C[6a]F)2	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<4>,2|F<1>,5|C<3>}	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C){3|C<4>,5|C<3>}	C[6a](B[4,5]S[4,5]C[4]C[5])(C[6a]C[6a]F)2{2|C<4>,2|F<1>,5|C<3>}	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1
742	126	846	4:SP3_SP2_SP3	B[4,5]	S[4,5]	C[4]	3:3:3:4:	4:3:3:	4:3:3:	S[4,5]-3:C[4]-3:C[6a]-3:C[5]-4:	B[4,5]-4:C[5]-3:C[4]-3:	B[4,5]-4:C[4]-3:C[6a]-3:	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC)	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C)	C[4](B[4,5]S[4,5]C[6a]C[5])(C[4]S[4,5]C)(C[6a]C[6a]2)	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<4>,2|F<1>,5|C<3>}	S[4,5](B[4,5]C[6a]C[4]C[5])(C[5]C[6a]C[5])(C[4]C[4]C){3|C<4>,5|C<3>}	C[4](B[4,5]S[4,5]C[6a]C[5])(C[4]S[4,5]C)(C[6a]C[6a]2){2|C<4>,2|F<1>,6|C<3>}	81.8962	0.000	1	81.8962	0.000	1	81.8962	0.000	1	81.8962	0.000	1	81.8962	0.000	1	81.8962	0.000	1
742	226	478	4:SP3_SP2_SP3	B[4,5]	O[4]	C[4,5]	4:3:3:2:	4:3:	4:3:3:3:	C[4,5]-4:N[5,6]-3:C[6a]-3:O[4]-2:	B[4,5]-4:C[4]-3:	B[4,5]-4:C[5]-3:C[6a]-3:C[4]-3:	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4])	O[4](B[4,5]C[4,5]N[5,6]C[6a])(C[4]C[4,5]O)	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O)	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4]){1|O<1>,3|H<1>,7|C<3>}	O[4](B[4,5]C[4,5]N[5,6]C[6a])(C[4]C[4,5]O){6|C<3>}	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O){2|H<1>,8|C<3>}	86.0078	0.000	1	86.0078	0.000	1	86.0078	0.000	1	86.0078	0.000	1	86.0078	0.000	1	86.0078	0.000	1
742	226	478	4:SP3_SP3_SP3	B[4,5]	O[4]	C[4]	3:4:2:2:	4:4:	4:4:4:4:	N[5]-3:C[4]-4:O[4]-2:O[5]-2:	B[4,5]-4:C[4]-4:	B[4,5]-4:C[4]-4:C-4:C-4:	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5])	O[4](B[4,5]C[4]N[5]O[5])(C[4]C[4]CC)	C[4](B[4,5]N[5]O[4]O[5])(C[4]O[4]CC)(CH3)2	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5]){2|C<4>,4|C<3>}	O[4](B[4,5]C[4]N[5]O[5])(C[4]C[4]CC){1|B<3>,2|C<3>,2|C<4>}	C[4](B[4,5]N[5]O[4]O[5])(C[4]O[4]CC)(CH3)2{1|B<3>,2|C<3>}	92.4336	0.000	1	92.4336	0.000	1	92.4336	0.000	1	92.4336	0.000	1	92.4336	0.000	1	92.4336	0.000	1
742	226	542	0:SP3_SP2_SP2	B[4,5]	O[4]	N[5,6]	4:3:3:2:	4:3:	4:3:3:	C[4,5]-4:N[5,6]-3:C[6a]-3:O[4]-2:	B[4,5]-4:C[4]-3:	B[4,5]-4:C[5,6]-3:C[6]-3:	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4])	O[4](B[4,5]C[4,5]N[5,6]C[6a])(C[4]C[4,5]O)	N[5,6](B[4,5]C[4,5]C[6a]O[4])(C[5,6]C[5]C[6])(C[6]C[6]H)	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4]){1|O<1>,3|H<1>,7|C<3>}	O[4](B[4,5]C[4,5]N[5,6]C[6a])(C[4]C[4,5]O){6|C<3>}	N[5,6](B[4,5]C[4,5]C[6a]O[4])(C[5,6]C[5]C[6])(C[6]C[6]H){2|H<1>,6|C<3>}	111.1470	0.000	1	111.1470	0.000	1	111.1470	0.000	1	111.1470	0.000	1	111.1470	0.000	1	112.7350	5.043	2
742	226	542	0:SP3_SP2_SP2	B[4,5]	O[4]	N[5]	3:3:3:2:	4:3:	4:3:3:	N[4]-3:N[5]-3:C[5]-3:O[4]-2:	B[4,5]-4:C[4]-3:	B[4,5]-4:C[6a]-3:C[5]-3:	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4])	O[4](B[4,5]C[5]N[4]N[5])(C[4]N[4]O)	N[5](B[4,5]C[5]N[4]O[4])(C[6a]C[6a]2)(C[5]C[5]C)	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O[4](B[4,5]C[5]N[4]N[5])(C[4]N[4]O){1|C<4>,4|C<3>}	N[5](B[4,5]C[5]N[4]O[4])(C[6a]C[6a]2)(C[5]C[5]C){1|H<1>,3|C<4>,4|C<3>}	114.3230	0.000	1	114.3230	0.000	1	114.3230	0.000	1	114.3230	0.000	1	114.3230	0.000	1	112.7350	5.043	2
742	226	542	0:SP3_SP2_SP3	B[4,5]	O[4]	N[5]	3:4:2:2:	4:4:	4:3:3:	N[5]-3:C[4]-4:O[4]-2:O[5]-2:	B[4,5]-4:C[4]-4:	B[4,5]-4:C[5]-3:C[6a]-3:	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5])	O[4](B[4,5]C[4]N[5]O[5])(C[4]C[4]CC)	N[5](B[4,5]C[4]O[4]O[5])(C[5]C[6a]B[5])(C[6a]C[6a]2)	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5]){2|C<4>,4|C<3>}	O[4](B[4,5]C[4]N[5]O[5])(C[4]C[4]CC){1|B<3>,2|C<3>,2|C<4>}	N[5](B[4,5]C[4]O[4]O[5])(C[5]C[6a]B[5])(C[6a]C[6a]2){5|C<3>,5|C<4>}	113.5040	0.000	1	113.5040	0.000	1	113.5040	0.000	1	113.5040	0.000	1	113.5040	0.000	1	113.5040	0.000	1
742	226	643	0:SP3_SP2_SP2	B[4,5]	O[4]	C[6a]	4:3:3:2:	4:3:	4:3:3:	C[4,5]-4:N[5,6]-3:C[6a]-3:O[4]-2:	B[4,5]-4:C[4]-3:	B[4,5]-4:C[6a]-3:C[6a]-3:	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4])	O[4](B[4,5]C[4,5]N[5,6]C[6a])(C[4]C[4,5]O)	C[6a](B[4,5]C[4,5]N[5,6]O[4])(C[6a]C[6a]H)2	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4]){1|O<1>,3|H<1>,7|C<3>}	O[4](B[4,5]C[4,5]N[5,6]C[6a])(C[4]C[4,5]O){6|C<3>}	C[6a](B[4,5]C[4,5]N[5,6]O[4])(C[6a]C[6a]H)2{2|H<1>,6|C<3>}	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1
742	226	818	0:SP3_SP2_SP2	B[4,5]	O[4]	C[5]	3:3:3:2:	4:3:	4:3:4:	N[4]-3:N[5]-3:C[5]-3:O[4]-2:	B[4,5]-4:C[4]-3:	B[4,5]-4:C[5]-3:C-4:	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4])	O[4](B[4,5]C[5]N[4]N[5])(C[4]N[4]O)	C[5](B[4,5]N[4]N[5]O[4])(C[5]C[5]H)(CC3)	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O[4](B[4,5]C[5]N[4]N[5])(C[4]N[4]O){1|C<4>,4|C<3>}	C[5](B[4,5]N[4]N[5]O[4])(C[5]C[5]H)(CC3){1|C<4>,3|C<3>}	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1
742	226	976	0:SP3_SP2_SP3	B[4,5]	O[4]	O[5]	3:4:2:2:	4:4:	4:3:	N[5]-3:C[4]-4:O[4]-2:O[5]-2:	B[4,5]-4:C[4]-4:	B[4,5]-4:B[5]-3:	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5])	O[4](B[4,5]C[4]N[5]O[5])(C[4]C[4]CC)	O[5](B[4,5]C[4]N[5]O[4])(B[5]C[6a]C[5])	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5]){2|C<4>,4|C<3>}	O[4](B[4,5]C[4]N[5]O[5])(C[4]C[4]CC){1|B<3>,2|C<3>,2|C<4>}	O[5](B[4,5]C[4]N[5]O[4])(B[5]C[6a]C[5]){3|C<4>,4|C<3>}	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1
742	362	643	0:SP3_SP2_SPD6	B[4]	C[5x3,4,5x5,20x6]	C[6a]	6:4:3:3:	6:6:6:6:6:4:	4:3:3:	C[5x3,4,5x5,20x6]-6:P[4]-4:C[6a]-3:C[6a]-3:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,4,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[4]-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(P[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2	C[5x3,4,5x5,20x6](B[5x3,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]3H)2(C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4P[4])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(B[4]C[6a]2P[4])	C[6a](B[4]C[5x3,4,5x5,20x6]C[6a]P[4])(C[6a]C[6a]H)2	B[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(P[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2{5|B<6>,8|C<3>,8|H<1>}	C[5x3,4,5x5,20x6](B[5x3,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]3H)2(C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4P[4])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(B[4]C[6a]2P[4]){1|B<6>,5|H<1>,6|C<3>}	C[6a](B[4]C[5x3,4,5x5,20x6]C[6a]P[4])(C[6a]C[6a]H)2{1|C<6>,2|H<1>,4|B<6>,5|C<3>}	116.5035	6.059	2	116.5035	36.714	2	116.5035	36.714	2	116.5035	36.714	2	116.5035	36.714	2	116.5035	36.714	2
742	362	917	4:SP3_SP3_SPD6	B[4]	C[5x3,4,5x5,20x6]	P[4]	6:4:3:3:	6:6:6:6:6:4:	6:4:3:3:	C[5x3,4,5x5,20x6]-6:P[4]-4:C[6a]-3:C[6a]-3:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,4,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:B[4]-4:	C[5x3,4,5x5,20x6]-6:B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(P[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2	C[5x3,4,5x5,20x6](B[5x3,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]3H)2(C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4P[4])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(B[4]C[6a]2P[4])	P[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(B[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2	B[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(P[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2{5|B<6>,8|C<3>,8|H<1>}	C[5x3,4,5x5,20x6](B[5x3,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]3H)2(C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4P[4])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(B[4]C[6a]2P[4]){1|B<6>,5|H<1>,6|C<3>}	P[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(B[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2{5|B<6>,8|C<3>,8|H<1>}	84.5938	0.000	1	84.5938	0.000	1	84.5938	0.000	1	84.5938	0.000	1	84.5938	0.000	1	84.5938	0.000	1
742	442	951	0:SP3_SP-NON_SPD5	B[4,5,6,6]	B[3x3,4,5x5,14x6]	H	5:4:4:1:	6:6:5:6:4:	4:	B[3x3,4,5x5,14x6]-5:Si[4,4,6]-4:Si[4,5,6,6]-4:H-1:	B[4x3,6x5,18x6]-6:B[5x3,3x5,15x6]-6:C[3x3,4,4x5,15x6]-5:B[5x3,3x5,14x6]-6:B[4,5,6,6]-4:	B[4,5,6,6]-4:	B[4,5,6,6](B[3x3,4,5x5,14x6]C[3x3,4,4x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6])(Si[4,4,6]C[3x3,4,4x5,15x6]N[4]2)(Si[4,5,6,6]C[3,3,3x5,8x6]N[4]2)(H)	B[3x3,4,5x5,14x6](B[4x3,6x5,18x6]B[5x3,3x5,12x6]B[5x3,3x5,15x6]B[5x3,4x5,12x6]C[3,3,3x5,8x6]H)(B[5x3,3x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,4x5,12x6]B[5x3,5x5,8x6]H)(C[3x3,4,4x5,15x6]B[4x3,5x5,20x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]Si[4,4,6])(B[5x3,3x5,14x6]C[3x3,4,4x5,15x6]B[5x3,3x5,15x6]2B[5x3,5x5,8x6]H)(B[4,5,6,6]Si[4,5,6,6]Si[4,4,6]H)	H(B[4,5,6,6]B[3x3,4,5x5,14x6]Si[4,5,6,6]Si[4,4,6])	B[4,5,6,6](B[3x3,4,5x5,14x6]C[3x3,4,4x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6])(Si[4,4,6]C[3x3,4,4x5,15x6]N[4]2)(Si[4,5,6,6]C[3,3,3x5,8x6]N[4]2)(H){2|C<3>,3|H<1>,4|C<4>,5|B<6>}	B[3x3,4,5x5,14x6](B[4x3,6x5,18x6]B[5x3,3x5,12x6]B[5x3,3x5,15x6]B[5x3,4x5,12x6]C[3,3,3x5,8x6]H)(B[5x3,3x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,4x5,12x6]B[5x3,5x5,8x6]H)(C[3x3,4,4x5,15x6]B[4x3,5x5,20x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]Si[4,4,6])(B[5x3,3x5,14x6]C[3x3,4,4x5,15x6]B[5x3,3x5,15x6]2B[5x3,5x5,8x6]H)(B[4,5,6,6]Si[4,5,6,6]Si[4,4,6]H){1|B<6>,4|N<3>,5|H<1>}	H(B[4,5,6,6]B[3x3,4,5x5,14x6]Si[4,5,6,6]Si[4,4,6])	130.8630	0.000	1	130.8630	0.000	1	130.8630	0.000	1	130.8630	0.000	1	130.8630	0.000	1	130.8630	0.000	1
742	442	996	4:SP3_SP3_SPD5	B[4,5,6,6]	B[3x3,4,5x5,14x6]	Si[4,4,6]	5:4:4:1:	6:6:5:6:4:	5:4:3:3:	B[3x3,4,5x5,14x6]-5:Si[4,4,6]-4:Si[4,5,6,6]-4:H-1:	B[4x3,6x5,18x6]-6:B[5x3,3x5,15x6]-6:C[3x3,4,4x5,15x6]-5:B[5x3,3x5,14x6]-6:B[4,5,6,6]-4:	C[3x3,4,4x5,15x6]-5:B[4,5,6,6]-4:N[4]-3:N[4]-3:	B[4,5,6,6](B[3x3,4,5x5,14x6]C[3x3,4,4x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6])(Si[4,4,6]C[3x3,4,4x5,15x6]N[4]2)(Si[4,5,6,6]C[3,3,3x5,8x6]N[4]2)(H)	B[3x3,4,5x5,14x6](B[4x3,6x5,18x6]B[5x3,3x5,12x6]B[5x3,3x5,15x6]B[5x3,4x5,12x6]C[3,3,3x5,8x6]H)(B[5x3,3x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,4x5,12x6]B[5x3,5x5,8x6]H)(C[3x3,4,4x5,15x6]B[4x3,5x5,20x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]Si[4,4,6])(B[5x3,3x5,14x6]C[3x3,4,4x5,15x6]B[5x3,3x5,15x6]2B[5x3,5x5,8x6]H)(B[4,5,6,6]Si[4,5,6,6]Si[4,4,6]H)	Si[4,4,6](C[3x3,4,4x5,15x6]B[3x3,4,5x5,14x6]B[4x3,5x5,20x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6])(B[4,5,6,6]B[3x3,4,5x5,14x6]Si[4,5,6,6]H)(N[4]C[4]C)2	B[4,5,6,6](B[3x3,4,5x5,14x6]C[3x3,4,4x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6])(Si[4,4,6]C[3x3,4,4x5,15x6]N[4]2)(Si[4,5,6,6]C[3,3,3x5,8x6]N[4]2)(H){2|C<3>,3|H<1>,4|C<4>,5|B<6>}	B[3x3,4,5x5,14x6](B[4x3,6x5,18x6]B[5x3,3x5,12x6]B[5x3,3x5,15x6]B[5x3,4x5,12x6]C[3,3,3x5,8x6]H)(B[5x3,3x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,4x5,12x6]B[5x3,5x5,8x6]H)(C[3x3,4,4x5,15x6]B[4x3,5x5,20x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]Si[4,4,6])(B[5x3,3x5,14x6]C[3x3,4,4x5,15x6]B[5x3,3x5,15x6]2B[5x3,5x5,8x6]H)(B[4,5,6,6]Si[4,5,6,6]Si[4,4,6]H){1|B<6>,4|N<3>,5|H<1>}	Si[4,4,6](C[3x3,4,4x5,15x6]B[3x3,4,5x5,14x6]B[4x3,5x5,20x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6])(B[4,5,6,6]B[3x3,4,5x5,14x6]Si[4,5,6,6]H)(N[4]C[4]C)2{1|C<3>,1|C<4>,2|N<3>,3|H<1>,5|B<6>}	79.1446	0.000	1	79.1446	0.000	1	79.1446	0.000	1	79.1446	0.000	1	79.1446	0.000	1	79.1446	0.000	1
742	442	996	6:SP3_SP3_SPD5	B[4,5,6,6]	B[3x3,4,5x5,14x6]	Si[4,5,6,6]	5:4:4:1:	6:6:5:6:4:	4:4:3:3:	B[3x3,4,5x5,14x6]-5:Si[4,4,6]-4:Si[4,5,6,6]-4:H-1:	B[4x3,6x5,18x6]-6:B[5x3,3x5,15x6]-6:C[3x3,4,4x5,15x6]-5:B[5x3,3x5,14x6]-6:B[4,5,6,6]-4:	C[3,3,3x5,8x6]-4:B[4,5,6,6]-4:N[4]-3:N[4]-3:	B[4,5,6,6](B[3x3,4,5x5,14x6]C[3x3,4,4x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6])(Si[4,4,6]C[3x3,4,4x5,15x6]N[4]2)(Si[4,5,6,6]C[3,3,3x5,8x6]N[4]2)(H)	B[3x3,4,5x5,14x6](B[4x3,6x5,18x6]B[5x3,3x5,12x6]B[5x3,3x5,15x6]B[5x3,4x5,12x6]C[3,3,3x5,8x6]H)(B[5x3,3x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,4x5,12x6]B[5x3,5x5,8x6]H)(C[3x3,4,4x5,15x6]B[4x3,5x5,20x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]Si[4,4,6])(B[5x3,3x5,14x6]C[3x3,4,4x5,15x6]B[5x3,3x5,15x6]2B[5x3,5x5,8x6]H)(B[4,5,6,6]Si[4,5,6,6]Si[4,4,6]H)	Si[4,5,6,6](C[3,3,3x5,8x6]B[4x3,5x5,20x6]B[4x3,6x5,18x6]B[5x3,3x5,12x6])(B[4,5,6,6]B[3x3,4,5x5,14x6]Si[4,4,6]H)(N[4]C[4]C)2	B[4,5,6,6](B[3x3,4,5x5,14x6]C[3x3,4,4x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6])(Si[4,4,6]C[3x3,4,4x5,15x6]N[4]2)(Si[4,5,6,6]C[3,3,3x5,8x6]N[4]2)(H){2|C<3>,3|H<1>,4|C<4>,5|B<6>}	B[3x3,4,5x5,14x6](B[4x3,6x5,18x6]B[5x3,3x5,12x6]B[5x3,3x5,15x6]B[5x3,4x5,12x6]C[3,3,3x5,8x6]H)(B[5x3,3x5,15x6]B[4x3,6x5,18x6]B[5x3,3x5,14x6]B[5x3,4x5,12x6]B[5x3,5x5,8x6]H)(C[3x3,4,4x5,15x6]B[4x3,5x5,20x6]B[5x3,3x5,14x6]B[5x3,3x5,15x6]Si[4,4,6])(B[5x3,3x5,14x6]C[3x3,4,4x5,15x6]B[5x3,3x5,15x6]2B[5x3,5x5,8x6]H)(B[4,5,6,6]Si[4,5,6,6]Si[4,4,6]H){1|B<6>,4|N<3>,5|H<1>}	Si[4,5,6,6](C[3,3,3x5,8x6]B[4x3,5x5,20x6]B[4x3,6x5,18x6]B[5x3,3x5,12x6])(B[4,5,6,6]B[3x3,4,5x5,14x6]Si[4,4,6]H)(N[4]C[4]C)2{1|C<3>,1|C<5>,2|N<3>,3|H<1>,5|B<6>}	81.1746	0.000	1	81.1746	0.000	1	81.1746	0.000	1	81.1746	0.000	1	81.1746	0.000	1	81.1746	0.000	1
742	466	466	0:SP3_SP3_SP3	B[4]	C[6]	C[6]	3:4:4:3:	4:4:4:1:	4:4:4:1:	N[4]-3:C[6]-4:C[6]-4:N[4]-3:	B[4]-4:C[6]-4:C[6]-4:H-1:	B[4]-4:C[6]-4:C[6]-4:H-1:	B[4](N[4]C[6a]C[4])(C[6]C[6]2H)2(N[4]C[4]C)	C[6](B[4]C[6]N[4]2)(C[6]C[6]HH)2(H)	C[6](B[4]C[6]N[4]2)(C[6]C[6]HH)2(H)	B[4](N[4]C[6a]C[4])(C[6]C[6]2H)2(N[4]C[4]C){1|N<3>,2|C<3>,4|C<4>,8|H<1>}	C[6](B[4]C[6]N[4]2)(C[6]C[6]HH)2(H){2|C<3>,4|C<4>,5|H<1>}	C[6](B[4]C[6]N[4]2)(C[6]C[6]HH)2(H){2|C<3>,4|C<4>,5|H<1>}	117.0890	0.000	1	117.0890	0.000	1	117.0890	0.000	1	117.0890	0.000	1	117.0890	0.000	1	117.0890	0.000	1
742	466	466	6:SP3_SP3_SP3	B[4,6,6]	C[6,6]	C[6,6]	3:4:4:3:	4:4:4:1:	4:4:4:1:	N[4]-3:C[6,6]-4:C[6,6]-4:N[4]-3:	B[4,6,6]-4:C[6]-4:C[6]-4:H-1:	B[4,6,6]-4:C[6]-4:C[6]-4:H-1:	B[4,6,6](N[4]C[6a]C[4])(C[6,6]C[6]2H)2(N[4]C[4]C)	C[6,6](B[4,6,6]C[6,6]N[4]2)(C[6]C[6]HH)2(H)	C[6,6](B[4,6,6]C[6,6]N[4]2)(C[6]C[6]HH)2(H)	B[4,6,6](N[4]C[6a]C[4])(C[6,6]C[6]2H)2(N[4]C[4]C){1|N<3>,2|C<3>,2|C<4>,8|H<1>}	C[6,6](B[4,6,6]C[6,6]N[4]2)(C[6]C[6]HH)2(H){2|C<3>,3|C<4>,5|H<1>}	C[6,6](B[4,6,6]C[6,6]N[4]2)(C[6]C[6]HH)2(H){2|C<3>,3|C<4>,5|H<1>}	108.4650	0.000	1	108.4650	0.000	1	108.4650	0.000	1	108.4650	0.000	1	108.4650	0.000	1	108.4650	0.000	1
742	466	951	0:SP3_SP-NON_SP3	B[4,6,6]	C[6,6]	H	4:4:4:1:	4:4:1:1:	4:	N[4,6,6]-4:N[4,6,6]-4:C[6,6]-4:H-1:	B[4,6,6]-4:N[4,6,6]-4:H-1:H-1:	B[4,6,6]-4:	B[4,6,6](N[4,6,6]B[4,6,6]C[6,6]H)2(C[6,6]N[4,6,6]HH)(H)	C[6,6](B[4,6,6]N[4,6,6]2H)(N[4,6,6]B[4,6,6]2H)(H)2	H(B[4,6,6]N[4,6,6]2C[6,6])	B[4,6,6](N[4,6,6]B[4,6,6]C[6,6]H)2(C[6,6]N[4,6,6]HH)(H){1|C<4>,2|B<4>,6|H<1>}	C[6,6](B[4,6,6]N[4,6,6]2H)(N[4,6,6]B[4,6,6]2H)(H)2{1|B<4>,1|N<4>,2|C<4>,4|H<1>}	H(B[4,6,6]N[4,6,6]2C[6,6])	114.2267	0.734	8	114.2267	0.539	8	114.2267	0.539	8	114.2267	0.539	8	114.2267	0.539	8	114.2267	0.539	8
742	466	980	6:SP3_SP3_SP3	B[4,6,6]	C[6,6]	N[4,6,6]	4:4:4:1:	4:4:1:1:	4:4:4:1:	N[4,6,6]-4:N[4,6,6]-4:C[6,6]-4:H-1:	B[4,6,6]-4:N[4,6,6]-4:H-1:H-1:	B[4,6,6]-4:B[4,6,6]-4:C[6,6]-4:H-1:	B[4,6,6](N[4,6,6]B[4,6,6]C[6,6]H)2(C[6,6]N[4,6,6]HH)(H)	C[6,6](B[4,6,6]N[4,6,6]2H)(N[4,6,6]B[4,6,6]2H)(H)2	N[4,6,6](B[4,6,6]N[4,6,6]C[6,6]H)2(C[6,6]B[4,6,6]HH)(H)	B[4,6,6](N[4,6,6]B[4,6,6]C[6,6]H)2(C[6,6]N[4,6,6]HH)(H){1|C<4>,2|B<4>,6|H<1>}	C[6,6](B[4,6,6]N[4,6,6]2H)(N[4,6,6]B[4,6,6]2H)(H)2{1|B<4>,1|N<4>,2|C<4>,4|H<1>}	N[4,6,6](B[4,6,6]N[4,6,6]C[6,6]H)2(C[6,6]B[4,6,6]HH)(H){1|C<4>,2|N<4>,6|H<1>}	111.8362	0.235	15	111.8362	0.055	15	111.8362	0.055	15	111.8362	0.055	15	111.8362	0.055	15	111.8362	0.055	15
742	474	643	0:SP3_SP2_SP3	B[4,5]	C[5]	C[6a]	3:3:3:4:	4:3:4:4:	4:3:3:	S[4,5]-3:C[4]-3:C[6a]-3:C[5]-4:	B[4,5]-4:C[5]-3:C-4:C-4:	B[4,5]-4:C[6a]-3:C[6a]-3:	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](B[4,5]S[4,5]C[6a]C[4])(C[5]C[5]C)(CH3)2	C[6a](B[4,5]S[4,5]C[4]C[5])(C[6a]C[6a]F)2	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<4>,2|F<1>,5|C<3>}	C[5](B[4,5]S[4,5]C[6a]C[4])(C[5]C[5]C)(CH3)2{5|C<3>}	C[6a](B[4,5]S[4,5]C[4]C[5])(C[6a]C[6a]F)2{2|C<4>,2|F<1>,5|C<3>}	116.5170	0.000	1	116.5170	0.000	1	116.5170	0.000	1	116.5170	0.000	1	116.5170	0.000	1	116.5170	0.000	1
742	474	846	0:SP3_SP2_SP3	B[4,5]	C[5]	C[4]	3:3:3:4:	4:3:4:4:	4:3:3:	S[4,5]-3:C[4]-3:C[6a]-3:C[5]-4:	B[4,5]-4:C[5]-3:C-4:C-4:	B[4,5]-4:C[4]-3:C[6a]-3:	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC)	C[5](B[4,5]S[4,5]C[6a]C[4])(C[5]C[5]C)(CH3)2	C[4](B[4,5]S[4,5]C[6a]C[5])(C[4]S[4,5]C)(C[6a]C[6a]2)	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<4>,2|F<1>,5|C<3>}	C[5](B[4,5]S[4,5]C[6a]C[4])(C[5]C[5]C)(CH3)2{5|C<3>}	C[4](B[4,5]S[4,5]C[6a]C[5])(C[4]S[4,5]C)(C[6a]C[6a]2){2|C<4>,2|F<1>,6|C<3>}	119.4210	0.000	1	119.4210	0.000	1	119.4210	0.000	1	119.4210	0.000	1	119.4210	0.000	1	119.4210	0.000	1
742	478	542	0:SP3_SP2_SP3	B[4,5]	C[4]	N[5]	3:4:2:2:	4:4:4:4:	4:3:3:	N[5]-3:C[4]-4:O[4]-2:O[5]-2:	B[4,5]-4:C[4]-4:C-4:C-4:	B[4,5]-4:C[5]-3:C[6a]-3:	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5])	C[4](B[4,5]N[5]O[4]O[5])(C[4]O[4]CC)(CH3)2	N[5](B[4,5]C[4]O[4]O[5])(C[5]C[6a]B[5])(C[6a]C[6a]2)	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5]){2|C<4>,4|C<3>}	C[4](B[4,5]N[5]O[4]O[5])(C[4]O[4]CC)(CH3)2{1|B<3>,2|C<3>}	N[5](B[4,5]C[4]O[4]O[5])(C[5]C[6a]B[5])(C[6a]C[6a]2){5|C<3>,5|C<4>}	122.7010	0.000	1	122.7010	0.000	1	122.7010	0.000	1	122.7010	0.000	1	122.7010	0.000	1	122.7010	0.000	1
742	478	542	5:SP3_SP2_SP3	B[4,5]	C[4,5]	N[5,6]	4:3:3:2:	4:3:3:3:	4:3:3:	C[4,5]-4:N[5,6]-3:C[6a]-3:O[4]-2:	B[4,5]-4:C[5]-3:C[6a]-3:C[4]-3:	B[4,5]-4:C[5,6]-3:C[6]-3:	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4])	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O)	N[5,6](B[4,5]C[4,5]C[6a]O[4])(C[5,6]C[5]C[6])(C[6]C[6]H)	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4]){1|O<1>,3|H<1>,7|C<3>}	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O){2|H<1>,8|C<3>}	N[5,6](B[4,5]C[4,5]C[6a]O[4])(C[5,6]C[5]C[6])(C[6]C[6]H){2|H<1>,6|C<3>}	102.1830	0.000	1	102.1830	0.000	1	102.1830	0.000	1	102.1830	0.000	1	102.1830	0.000	1	102.1830	0.000	1
742	478	643	0:SP3_SP2_SP3	B[4,5]	C[4,5]	C[6a]	4:3:3:2:	4:3:3:3:	4:3:3:	C[4,5]-4:N[5,6]-3:C[6a]-3:O[4]-2:	B[4,5]-4:C[5]-3:C[6a]-3:C[4]-3:	B[4,5]-4:C[6a]-3:C[6a]-3:	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4])	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O)	C[6a](B[4,5]C[4,5]N[5,6]O[4])(C[6a]C[6a]H)2	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4]){1|O<1>,3|H<1>,7|C<3>}	C[4,5](B[4,5]N[5,6]C[6a]O[4])(C[5]C[5,6]C[6a])(C[6a]C[6a]2)(C[4]O[4]O){2|H<1>,8|C<3>}	C[6a](B[4,5]C[4,5]N[5,6]O[4])(C[6a]C[6a]H)2{2|H<1>,6|C<3>}	121.5820	0.000	1	121.5820	0.000	1	121.5820	0.000	1	121.5820	0.000	1	121.5820	0.000	1	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4,6]	C[6a]	4:4:3:3:	4:4:3:1:	4:3:3:	C[4,6]-4:N[4,5]-4:C[6a]-3:C[6a]-3:	C[4,6,6]-4:B[4]-4:C[6]-3:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,5]C[4,6,6]C[5]2)(C[6a]C[6a]2)2	C[4,6](C[4,6,6]C[6,6]N[4,5]C[6])(B[4]N[4,5]C[6a]2)(C[6]C[6]H)(H)	C[6a](B[4]C[4,6]N[4,5]C[6a])(C[6a]C[6a]F)2	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,5]C[4,6,6]C[5]2)(C[6a]C[6a]2)2{4|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[4,6](C[4,6,6]C[6,6]N[4,5]C[6])(B[4]N[4,5]C[6a]2)(C[6]C[6]H)(H){3|H<1>,4|C<3>,6|C<4>}	C[6a](B[4]C[4,6]N[4,5]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<4>,4|C<3>}	117.0365	2.471	2	117.0365	6.108	2	117.0365	6.108	2	116.6957	4.120	6	116.8304	15.986	8	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4,6]	C[6a]	4:4:3:3:	4:4:3:1:	4:3:3:	C[4,6]-4:N[4,6]-4:C[6a]-3:C[6a]-3:	C[4,6,6]-4:B[4]-4:C[6]-3:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,6]C[4,6,6]C[6]2)(C[6a]C[6a]2)2	C[4,6](C[4,6,6]C[6,6]N[4,6]C[6])(B[4]N[4,6]C[6a]2)(C[6]C[6]H)(H)	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,6]C[4,6,6]C[6]2)(C[6a]C[6a]2)2{4|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[4,6](C[4,6,6]C[6,6]N[4,6]C[6])(B[4]N[4,6]C[6a]2)(C[6]C[6]H)(H){3|H<1>,4|C<3>,6|C<4>}	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<4>,4|C<3>}	116.5252	2.171	4	116.5252	4.714	4	116.5252	4.714	4	116.6957	4.120	6	116.8304	15.986	8	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4,6]	C[6a]	4:4:3:3:	4:4:4:1:	4:3:3:	C[4,6]-4:N[4,6]-4:C[6a]-3:C[6a]-3:	C[4,6]-4:B[4]-4:C[6]-4:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4,6]C[4,6]C[6]H)(N[4,6]C[4,6]C[6]2)(C[6a]C[6a]2)2	C[4,6](C[4,6]N[4,6]C[6]H)(B[4]N[4,6]C[6a]2)(C[6]C[6]HH)(H)	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2	B[4](C[4,6]C[4,6]C[6]H)(N[4,6]C[4,6]C[6]2)(C[6a]C[6a]2)2{4|C<3>,4|C<4>,4|F<1>,7|H<1>}	C[4,6](C[4,6]N[4,6]C[6]H)(B[4]N[4,6]C[6a]2)(C[6]C[6]HH)(H){3|C<4>,4|C<3>,4|H<1>}	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>,4|C<4>}	117.2345	9.533	2	117.2345	90.869	2	117.2345	90.869	2	117.2345	90.869	2	116.8304	15.986	8	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4]	C[6a]	3:3:3:4:	4:4:1:1:	4:3:3:	N[4]-3:C[6a]-3:C[6a]-3:C[4]-4:	B[4]-4:P[4]-4:H-1:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]C[6a]P[4])(C[6a]C[6a]2)2(C[4]P[4]HH)	C[4](B[4]C[6a]2N[4])(P[4]N[4]CC)(H)2	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	B[4](N[4]C[6a]P[4])(C[6a]C[6a]2)2(C[4]P[4]HH){2|C<4>,4|F<1>,6|C<3>}	C[4](B[4]C[6a]2N[4])(P[4]N[4]CC)(H)2{5|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{1|P<4>,2|F<1>,2|H<1>,4|C<3>}	114.4800	4.972	2	114.4800	24.725	2	114.4800	24.725	2	114.4800	24.725	2	115.9421	21.595	20	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4]	C[6a]	3:3:4:3:	4:2:1:1:	4:3:3:	C[6a]-3:C[6a]-3:C[4]-4:C[4]-3:	B[4]-4:O[4]-2:H-1:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(C[4]O[4]HH)(C[4]O[4]O)	C[4](B[4]C[6a]2C[4])(O[4]C[4])(H)2	C[6a](B[4]C[6a]C[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(C[4]O[4]HH)(C[4]O[4]O){4|C<3>,4|F<1>}	C[4](B[4]C[6a]2C[4])(O[4]C[4])(H)2{1|O<2>,4|C<3>}	C[6a](B[4]C[6a]C[4]2)(C[6a]C[6a]F)2{2|F<1>,2|H<1>,2|O<2>,3|C<3>}	116.5175	3.884	2	116.5175	15.087	2	116.5175	15.087	2	116.5175	15.087	2	115.9421	21.595	20	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4]	C[6a]	3:3:4:3:	4:4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[4]-4:O[4]-3:	B[4]-4:C[4]-4:C-4:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(C[4]C[4]CH)(O[4]C[4]Li)	C[4](B[4]C[6a]2O[4])(C[4]C[6a]O[4]H)(CCHH)(H)	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(C[4]C[4]CH)(O[4]C[4]Li){1|H<1>,2|F<1>,2|F<2>,5|C<3>}	C[4](B[4]C[6a]2O[4])(C[4]C[6a]O[4]H)(CCHH)(H){1|Li<4>,6|C<3>}	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2{1|Li<4>,1|H<1>,2|C<4>,2|F<1>,3|C<3>}	118.0890	8.839	2	118.0890	78.125	2	118.0890	78.125	2	118.0890	78.125	2	115.9421	21.595	20	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4]	C[6a]	3:3:4:4:	4:4:1:1:	4:3:3:	C[6a]-3:C[6a]-3:C[4]-4:N[4]-4:	B[4]-4:C[4]-4:H-1:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(C[4]C[4]HH)(N[4]C[4]CC)	C[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4]H)(H)2	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(C[4]C[4]HH)(N[4]C[4]CC){1|H<1>,4|F<1>,5|C<3>}	C[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4]H)(H)2{2|C<4>,6|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{2|F<1>,2|H<1>,3|C<3>,3|C<4>}	114.8122	2.369	6	114.8122	5.610	6	114.8122	5.610	6	114.8122	5.610	6	115.9421	21.595	20	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4]	C[6a]	3:4:3:3:	4:3:1:1:	4:3:3:	N[4,6]-3:C[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4,6]-3:H-1:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[6a]C[6a]2)2	C[4](B[4]N[4,6]C[6a]2)(C[4,6]N[4,6]C[6])(H)2	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[6a]C[6a]2)2{1|C<4>,4|F<1>,6|C<3>}	C[4](B[4]N[4,6]C[6a]2)(C[4,6]N[4,6]C[6])(H)2{1|H<1>,6|C<3>}	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2{2|F<1>,2|H<1>,5|C<3>}	114.6040	5.742	2	114.6040	32.967	2	114.6040	32.967	2	114.6040	32.967	2	115.9421	21.595	20	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4]	C[6a]	4:3:3:3:	4:3:4:1:	4:3:3:	C[4]-4:C[6a]-3:C[6a]-3:N[4]-3:	B[4]-4:C[6a]-3:P[4]-4:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4]C[6a]P[4]H)(C[6a]C[6a]2)2(N[4]P[4]Si)	C[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(P[4]N[4]CC)(H)	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	B[4](C[4]C[6a]P[4]H)(C[6a]C[6a]2)2(N[4]P[4]Si){2|C<4>,4|F<1>,6|C<3>}	C[4](B[4]C[6a]2N[4])(C[6a]C[6a]2)(P[4]N[4]CC)(H){1|Si<4>,2|H<1>,6|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{1|Si<4>,1|H<1>,1|P<4>,2|F<1>,4|C<3>}	113.9020	1.561	2	113.9020	2.438	2	113.9020	2.438	2	113.9020	2.438	2	115.9421	21.595	20	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4]	C[6a]	4:3:3:3:	4:4:4:1:	4:3:3:	C[4]-4:O[4]-3:C[6a]-3:C[6a]-3:	C[4,5]-4:B[4]-4:C-4:H-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4]C[4,5]CH)(O[4]C[4,5]Li)(C[6a]C[6a]2)2	C[4](C[4,5]C[5]2O[4])(B[4]C[6a]2O[4])(CCHH)(H)	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2	B[4](C[4]C[4,5]CH)(O[4]C[4,5]Li)(C[6a]C[6a]2)2{2|C<4>,2|F<1>,2|F<2>,4|C<3>}	C[4](C[4,5]C[5]2O[4])(B[4]C[6a]2O[4])(CCHH)(H){1|Li<4>,2|C<4>,4|C<3>,4|H<1>}	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2{1|Li<4>,1|H<1>,2|C<4>,2|F<1>,3|C<3>}	118.0160	2.912	2	118.0160	8.479	2	118.0160	8.479	2	118.0160	8.479	2	115.9421	21.595	20	116.3817	19.811	29
742	478	643	0:SP3_SP2_SP3	B[4]	C[4]	C[6a]	4:3:3:4:	4:4:4:4:	4:3:3:	N[4,6]-4:C[6a]-3:C[6a]-3:C[4]-4:	B[4]-4:C[4]-4:C-4:C-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4,6]C[4]C[6]2)(C[6a]C[6a]2)2(C[4]C[4]CC)	C[4](B[4]N[4,6]C[6a]2)(C[4]N[4,6]C[6a]H)(CH3)2	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2	B[4](N[4,6]C[4]C[6]2)(C[6a]C[6a]2)2(C[4]C[4]CC){2|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[4](B[4]N[4,6]C[6a]2)(C[4]N[4,6]C[6a]H)(CH3)2{2|C<4>,6|C<3>}	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2{2|F<1>,3|C<3>,5|C<4>}	119.3765	12.430	2	119.3765	154.511	2	119.3765	154.511	2	119.3765	154.511	2	115.9421	21.595	20	116.3817	19.811	29
742	478	790	0:SP3_SP-NON_SP3	B[4]	C[4]	Cl	3:4:1:1:	3:4:4:1:	4:	N[4,6]-3:C[4]-4:Cl-1:Cl-1:	C[4,6]-3:B[4]-4:P-4:H-1:	B[4]-4:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2	C[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Cl2)(PBCC)(H)	Cl(B[4]N[4,6]C[4]Cl)	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2{1|C<4>,2|C<3>}	C[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Cl2)(PBCC)(H){1|H<1>,2|C<3>}	Cl(B[4]N[4,6]C[4]Cl)	118.2915	11.276	2	118.2915	127.153	2	118.0100	72.529	4	118.0100	72.529	4	118.0612	45.069	6	118.0612	45.069	6
742	478	790	0:SP3_SP-NON_SP3	B[4]	C[4]	Cl	3:4:1:1:	3:4:4:1:	4:	N[4,6]-3:C[4]-4:Cl-1:Cl-1:	C[4,6]-3:B[4]-4:P-4:H-1:	B[4]-4:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2	C[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Cl2)(PGaCC)(H)	Cl(B[4]N[4,6]C[4]Cl)	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HP)(Cl)2{1|C<4>,2|C<3>}	C[4](C[4,6]N[4,6]C[6])(B[4]N[4,6]Cl2)(PGaCC)(H){1|H<1>,2|C<3>}	Cl(B[4]N[4,6]C[4]Cl)	117.7285	9.493	2	117.7285	90.115	2	118.0100	72.529	4	118.0100	72.529	4	118.0612	45.069	6	118.0612	45.069	6
742	478	790	0:SP3_SP-NON_SP3	B[4]	C[4]	Cl	3:4:1:1:	4:3:3:1:	4:	N[4]-3:C[4]-4:Cl-1:Cl-1:	B[4]-4:C[4]-3:C-3:H-1:	B[4]-4:	B[4](N[4]C[6a]C[4])(C[4]C[4]CH)(Cl)2	C[4](B[4]N[4]Cl2)(C[4]N[4]C)(CCN)(H)	Cl(B[4]C[4]N[4]Cl)	B[4](N[4]C[6a]C[4])(C[4]C[4]CH)(Cl)2{1|C<4>,2|C<3>}	C[4](B[4]N[4]Cl2)(C[4]N[4]C)(CCN)(H){1|C<3>}	Cl(B[4]C[4]N[4]Cl)	118.1635	2.780	2	118.1635	7.726	2	118.1635	7.726	2	118.1635	7.726	2	118.0612	45.069	6	118.0612	45.069	6
742	478	830	0:SP3_SP-NON_SP3	B[4]	C[4,5]	F	4:4:1:1:	3:4:3:3:	4:	C[4,5]-4:N[4,6]-4:F-1:F-1:	C[4,5]-3:B[4]-4:C[5]-3:N[6]-3:	B[4]-4:	B[4](C[4,5]C[4,5]C[5]N[6])(N[4,6]C[4,5]C[6]2)(F)2	C[4,5](C[4,5]N[4,6]C[5])(B[4]N[4,6]FF)(C[5]B[5]N[6])(N[6]C[6]2)	F(B[4]C[4,5]N[4,6]F)	B[4](C[4,5]C[4,5]C[5]N[6])(N[4,6]C[4,5]C[6]2)(F)2{1|B<4>,1|C<3>,1|N<3>,4|C<4>,4|H<1>}	C[4,5](C[4,5]N[4,6]C[5])(B[4]N[4,6]FF)(C[5]B[5]N[6])(N[6]C[6]2){1|N<3>,2|C<3>,4|H<1>,6|C<4>}	F(B[4]C[4,5]N[4,6]F)	118.2530	1.011	2	118.2530	1.022	2	118.2530	1.022	2	118.2530	1.022	2	118.2530	1.022	2	118.2530	1.022	2
742	478	846	4:SP3_SP2_SP3	B[4]	C[4]	C[4]	3:3:4:3:	4:2:1:1:	4:2:2:	C[6a]-3:C[6a]-3:C[4]-4:C[4]-3:	B[4]-4:O[4]-2:H-1:H-1:	B[4]-4:O[4]-2:O-2:	B[4](C[6a]C[6a]2)2(C[4]O[4]HH)(C[4]O[4]O)	C[4](B[4]C[6a]2C[4])(O[4]C[4])(H)2	C[4](B[4]C[6a]2C[4])(O[4]C[4])(OZr)	B[4](C[6a]C[6a]2)2(C[4]O[4]HH)(C[4]O[4]O){4|C<3>,4|F<1>}	C[4](B[4]C[6a]2C[4])(O[4]C[4])(H)2{1|O<2>,4|C<3>}	C[4](B[4]C[6a]2C[4])(O[4]C[4])(OZr){2|H<1>,4|C<3>}	79.0559	0.000	1	79.0559	0.000	1	79.0559	0.000	1	79.0559	0.000	1	79.0559	0.000	1	79.0559	0.000	1
742	478	976	0:SP3_SP2_SP3	B[4,5]	C[4]	O[5]	3:4:2:2:	4:4:4:4:	4:3:	N[5]-3:C[4]-4:O[4]-2:O[5]-2:	B[4,5]-4:C[4]-4:C-4:C-4:	B[4,5]-4:B[5]-3:	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5])	C[4](B[4,5]N[5]O[4]O[5])(C[4]O[4]CC)(CH3)2	O[5](B[4,5]C[4]N[5]O[4])(B[5]C[6a]C[5])	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5]){2|C<4>,4|C<3>}	C[4](B[4,5]N[5]O[4]O[5])(C[4]O[4]CC)(CH3)2{1|B<3>,2|C<3>}	O[5](B[4,5]C[4]N[5]O[4])(B[5]C[6a]C[5]){3|C<4>,4|C<3>}	115.9980	0.000	1	115.9980	0.000	1	115.9980	0.000	1	115.9980	0.000	1	115.9980	0.000	1	115.9980	0.000	1
742	478	980	4:SP3_SP3_SP3	B[4]	C[4,5]	N[4,6]	4:4:1:1:	3:4:3:3:	3:4:4:4:	C[4,5]-4:N[4,6]-4:F-1:F-1:	C[4,5]-3:B[4]-4:C[5]-3:N[6]-3:	C[4,5]-3:B[4]-4:C[6]-4:C[6]-4:	B[4](C[4,5]C[4,5]C[5]N[6])(N[4,6]C[4,5]C[6]2)(F)2	C[4,5](C[4,5]N[4,6]C[5])(B[4]N[4,6]FF)(C[5]B[5]N[6])(N[6]C[6]2)	N[4,6](C[4,5]C[4,5]C[5])(B[4]C[4,5]FF)(C[6]C[6]HH)2	B[4](C[4,5]C[4,5]C[5]N[6])(N[4,6]C[4,5]C[6]2)(F)2{1|B<4>,1|C<3>,1|N<3>,4|C<4>,4|H<1>}	C[4,5](C[4,5]N[4,6]C[5])(B[4]N[4,6]FF)(C[5]B[5]N[6])(N[6]C[6]2){1|N<3>,2|C<3>,4|H<1>,6|C<4>}	N[4,6](C[4,5]C[4,5]C[5])(B[4]C[4,5]FF)(C[6]C[6]HH)2{1|B<4>,1|C<3>,1|C<4>,2|N<3>,4|H<1>}	88.0934	0.000	1	88.0934	0.000	1	88.0934	0.000	1	88.0934	0.000	1	88.0934	0.000	1	84.2966	3.873	9
742	478	980	4:SP3_SP3_SP3	B[4]	C[4,6]	N[4,5]	4:4:3:3:	4:4:3:1:	4:4:4:4:	C[4,6]-4:N[4,5]-4:C[6a]-3:C[6a]-3:	C[4,6,6]-4:B[4]-4:C[6]-3:H-1:	C[4,6,6]-4:B[4]-4:C[5]-4:C[5]-4:	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,5]C[4,6,6]C[5]2)(C[6a]C[6a]2)2	C[4,6](C[4,6,6]C[6,6]N[4,5]C[6])(B[4]N[4,5]C[6a]2)(C[6]C[6]H)(H)	N[4,5](C[4,6,6]C[4,6]C[6,6]C[6])(B[4]C[4,6]C[6a]2)(C[5]C[5]HH)2	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,5]C[4,6,6]C[5]2)(C[6a]C[6a]2)2{4|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[4,6](C[4,6,6]C[6,6]N[4,5]C[6])(B[4]N[4,5]C[6a]2)(C[6]C[6]H)(H){3|H<1>,4|C<3>,6|C<4>}	N[4,5](C[4,6,6]C[4,6]C[6,6]C[6])(B[4]C[4,6]C[6a]2)(C[5]C[5]HH)2{3|C<4>,5|C<3>,8|H<1>}	84.2421	0.000	1	84.2421	0.000	1	84.2421	0.000	1	84.2421	0.000	1	84.2421	0.000	1	84.2966	3.873	9
742	478	980	4:SP3_SP3_SP3	B[4]	C[4,6]	N[4,6]	4:4:3:3:	4:4:3:1:	4:4:4:4:	C[4,6]-4:N[4,6]-4:C[6a]-3:C[6a]-3:	C[4,6,6]-4:B[4]-4:C[6]-3:H-1:	C[4,6,6]-4:B[4]-4:C[6]-4:C[6]-4:	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,6]C[4,6,6]C[6]2)(C[6a]C[6a]2)2	C[4,6](C[4,6,6]C[6,6]N[4,6]C[6])(B[4]N[4,6]C[6a]2)(C[6]C[6]H)(H)	N[4,6](C[4,6,6]C[4,6]C[6,6]C[6])(B[4]C[4,6]C[6a]2)(C[6]C[6]HH)2	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,6]C[4,6,6]C[6]2)(C[6a]C[6a]2)2{4|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[4,6](C[4,6,6]C[6,6]N[4,6]C[6])(B[4]N[4,6]C[6a]2)(C[6]C[6]H)(H){3|H<1>,4|C<3>,6|C<4>}	N[4,6](C[4,6,6]C[4,6]C[6,6]C[6])(B[4]C[4,6]C[6a]2)(C[6]C[6]HH)2{1|O<2>,3|C<4>,5|C<3>,8|H<1>}	82.5396	0.000	1	82.8102	0.147	2	82.8102	0.147	2	82.8102	0.147	2	82.2599	0.982	3	84.2966	3.873	9
742	478	980	4:SP3_SP3_SP3	B[4]	C[4,6]	N[4,6]	4:4:3:3:	4:4:3:1:	4:4:4:4:	C[4,6]-4:N[4,6]-4:C[6a]-3:C[6a]-3:	C[4,6,6]-4:B[4]-4:C[6]-3:H-1:	C[4,6,6]-4:B[4]-4:C[6]-4:C[6]-4:	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,6]C[4,6,6]C[6]2)(C[6a]C[6a]2)2	C[4,6](C[4,6,6]C[6,6]N[4,6]C[6])(B[4]N[4,6]C[6a]2)(C[6]C[6]H)(H)	N[4,6](C[4,6,6]C[4,6]C[6,6]C[6])(B[4]C[4,6]C[6a]2)(C[6]C[6]HH)2	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,6]C[4,6,6]C[6]2)(C[6a]C[6a]2)2{4|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[4,6](C[4,6,6]C[6,6]N[4,6]C[6])(B[4]N[4,6]C[6a]2)(C[6]C[6]H)(H){3|H<1>,4|C<3>,6|C<4>}	N[4,6](C[4,6,6]C[4,6]C[6,6]C[6])(B[4]C[4,6]C[6a]2)(C[6]C[6]HH)2{4|C<4>,5|C<3>,8|H<1>}	83.0809	0.000	1	82.8102	0.147	2	82.8102	0.147	2	82.8102	0.147	2	82.2599	0.982	3	84.2966	3.873	9
742	478	980	4:SP3_SP3_SP3	B[4]	C[4,6]	N[4,6]	4:4:3:3:	4:4:4:1:	4:4:4:4:	C[4,6]-4:N[4,6]-4:C[6a]-3:C[6a]-3:	C[4,6]-4:B[4]-4:C[6]-4:H-1:	C[4,6]-4:B[4]-4:C[6]-4:C[6]-4:	B[4](C[4,6]C[4,6]C[6]H)(N[4,6]C[4,6]C[6]2)(C[6a]C[6a]2)2	C[4,6](C[4,6]N[4,6]C[6]H)(B[4]N[4,6]C[6a]2)(C[6]C[6]HH)(H)	N[4,6](C[4,6]C[4,6]C[6]H)(B[4]C[4,6]C[6a]2)(C[6]C[6]HH)2	B[4](C[4,6]C[4,6]C[6]H)(N[4,6]C[4,6]C[6]2)(C[6a]C[6a]2)2{4|C<3>,4|C<4>,4|F<1>,7|H<1>}	C[4,6](C[4,6]N[4,6]C[6]H)(B[4]N[4,6]C[6a]2)(C[6]C[6]HH)(H){3|C<4>,4|C<3>,4|H<1>}	N[4,6](C[4,6]C[4,6]C[6]H)(B[4]C[4,6]C[6a]2)(C[6]C[6]HH)2{3|C<4>,4|C<3>,7|H<1>}	81.1593	0.000	1	81.1593	0.000	1	81.1593	0.000	1	81.1593	0.000	1	82.2599	0.982	3	84.2966	3.873	9
742	478	980	4:SP3_SP3_SP3	B[4]	C[4]	N[4,6]	4:3:3:4:	4:4:4:4:	4:4:4:4:	N[4,6]-4:C[6a]-3:C[6a]-3:C[4]-4:	B[4]-4:C[4]-4:C-4:C-4:	B[4]-4:C[4]-4:C[6]-4:C[6]-4:	B[4](N[4,6]C[4]C[6]2)(C[6a]C[6a]2)2(C[4]C[4]CC)	C[4](B[4]N[4,6]C[6a]2)(C[4]N[4,6]C[6a]H)(CH3)2	N[4,6](B[4]C[6a]2C[4])(C[4]C[6a]C[4]H)(C[6]C[6]HH)2	B[4](N[4,6]C[4]C[6]2)(C[6a]C[6a]2)2(C[4]C[4]CC){2|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[4](B[4]N[4,6]C[6a]2)(C[4]N[4,6]C[6a]H)(CH3)2{2|C<4>,6|C<3>}	N[4,6](B[4]C[6a]2C[4])(C[4]C[6a]C[4]H)(C[6]C[6]HH)2{3|C<4>,4|H<1>,6|C<3>}	85.5481	0.000	1	85.5481	0.000	1	85.5481	0.000	1	85.5481	0.000	1	85.5481	0.000	1	84.2966	3.873	9
742	478	980	4:SP3_SP3_SP3	B[4]	C[4]	N[4]	3:3:4:4:	4:4:1:1:	4:4:4:4:	C[6a]-3:C[6a]-3:C[4]-4:N[4]-4:	B[4]-4:C[4]-4:H-1:H-1:	B[4]-4:C[4]-4:C-4:C-4:	B[4](C[6a]C[6a]2)2(C[4]C[4]HH)(N[4]C[4]CC)	C[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4]H)(H)2	N[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4]H)(CCHH)2	B[4](C[6a]C[6a]2)2(C[4]C[4]HH)(N[4]C[4]CC){1|H<1>,4|F<1>,5|C<3>}	C[4](B[4]C[6a]2N[4])(C[4]C[6a]N[4]H)(H)2{2|C<4>,6|C<3>}	N[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4]H)(CCHH)2{2|H<1>,6|C<3>}	84.6686	0.295	3	84.6686	0.087	3	84.6686	0.087	3	84.6686	0.087	3	84.6686	0.087	3	84.2966	3.873	9
742	490	790	0:SP3_SP-NON_SP3	B[4]	C	Cl	4:4:4:1:	4:4:4:4:	4:	P[4]-4:P[4]-4:C-4:Cl-1:	B[4]-4:C-4:C-4:C-4:	B[4]-4:	B[4](P[4]B[4]CC)2(CC3)(Cl)	C(B[4]P[4]2Cl)(CH3)3	Cl(B[4]P[4]2C)	B[4](P[4]B[4]CC)2(CC3)(Cl){1|Cl<1>,1|C<4>}	C(B[4]P[4]2Cl)(CH3)3	Cl(B[4]P[4]2C)	108.1960	0.725	2	108.1960	0.526	2	108.1960	0.526	2	108.1960	0.526	2	108.1960	0.526	2	108.1960	0.526	2
742	490	818	0:SP3_SP2_SP3	B[4]	C	C[5]	3:2:2:4:	4:4:4:4:	4:3:3:	C[5]-3:S[4]-2:S[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:N[5]-3:N[5]-3:	B[4](C[5]N[5]2)(S[4]B[4])2(CC3)	C(B[4]C[5]S[4]2)(CH3)3	C[5](B[4]S[4]2C)(N[5]C[5]C)2	B[4](C[5]N[5]2)(S[4]B[4])2(CC3){3|C<3>,3|C<4>}	C(B[4]C[5]S[4]2)(CH3)3	C[5](B[4]S[4]2C)(N[5]C[5]C)2{1|B<4>,2|H<1>}	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	113.3802	0.986	5	113.3802	0.986	5	113.3802	0.986	5
742	490	818	0:SP3_SP2_SP3	B[4]	C	C[5]	3:2:2:4:	4:4:4:4:	4:3:3:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:N[5]-3:N[5]-3:	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	C(B[4]Se[4]2C[5])(CH3)3	C[5](B[4]Se[4]2C)(N[5]C[5]C)2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){1|C<2>,2|C<4>,3|C<3>}	C(B[4]Se[4]2C[5])(CH3)3	C[5](B[4]Se[4]2C)(N[5]C[5]C)2{1|B<4>,2|H<1>}	114.2320	0.000	1	113.6720	0.747	4	113.6720	0.747	4	113.3802	0.986	5	113.3802	0.986	5	113.3802	0.986	5
742	490	818	0:SP3_SP2_SP3	B[4]	C	C[5]	3:2:2:4:	4:4:4:4:	4:3:3:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:N[5]-3:N[5]-3:	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	C(B[4]Se[4]2C[5])(CH3)3	C[5](B[4]Se[4]2C)(N[5]C[5]C)2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){1|N<3>,2|C<3>,2|C<4>}	C(B[4]Se[4]2C[5])(CH3)3	C[5](B[4]Se[4]2C)(N[5]C[5]C)2{1|B<3>,2|H<1>}	112.6860	0.000	1	113.6720	0.747	4	113.6720	0.747	4	113.3802	0.986	5	113.3802	0.986	5	113.3802	0.986	5
742	490	818	0:SP3_SP2_SP3	B[4]	C	C[5]	3:2:2:4:	4:4:4:4:	4:3:3:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:N[5]-3:N[5]-3:	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	C(B[4]Se[4]2C[5])(CH3)3	C[5](B[4]Se[4]2C)(N[5]C[5]C)2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){2|C<4>,3|C<3>}	C(B[4]Se[4]2C[5])(CH3)3	C[5](B[4]Se[4]2C)(N[5]C[5]C)2{1|B<3>,2|H<1>}	114.5430	0.000	1	113.6720	0.747	4	113.6720	0.747	4	113.3802	0.986	5	113.3802	0.986	5	113.3802	0.986	5
742	490	818	0:SP3_SP2_SP3	B[4]	C	C[5]	3:2:2:4:	4:4:4:4:	4:3:3:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:N[5]-3:N[5]-3:	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	C(B[4]Se[4]2C[5])(CH3)3	C[5](B[4]Se[4]2C)(N[5]C[5]C)2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){3|C<3>,3|C<4>}	C(B[4]Se[4]2C[5])(CH3)3	C[5](B[4]Se[4]2C)(N[5]C[5]C)2{1|B<4>,2|H<1>}	113.2270	0.000	1	113.6720	0.747	4	113.6720	0.747	4	113.3802	0.986	5	113.3802	0.986	5	113.3802	0.986	5
742	490	866	0:SP3_SP3_SP3	B[4]	C	S[4]	3:2:2:4:	4:4:4:4:	4:4:	C[5]-3:S[4]-2:S[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-4:	B[4](C[5]N[5]2)(S[4]B[4])2(CC3)	C(B[4]C[5]S[4]2)(CH3)3	S[4](B[4]C[5]S[4]C)2	B[4](C[5]N[5]2)(S[4]B[4])2(CC3){3|C<3>,3|C<4>}	C(B[4]C[5]S[4]2)(CH3)3	S[4](B[4]C[5]S[4]C)2{4|N<3>}	113.8960	1.614	2	113.8960	2.604	2	113.8960	2.604	2	113.8960	2.604	2	113.8960	2.604	2	113.8960	2.604	2
742	490	893	0:SP3_SP3_SP3	B[4]	C	O	4:4:4:2:	4:4:1:1:	4:4:	P[4]-4:P[4]-4:C-4:O-2:	B[4]-4:C-4:H-1:H-1:	B[4]-4:S-4:	B[4](P[4]B[4]CC)2(CCHH)(OS)	C(B[4]P[4]2O)(CCCH)(H)2	O(B[4]P[4]2C)(SCOO)	B[4](P[4]B[4]CC)2(CCHH)(OS){1|C<4>,1|H<1>}	C(B[4]P[4]2O)(CCCH)(H)2	O(B[4]P[4]2C)(SCOO)	113.3570	0.000	1	113.3570	0.000	1	113.3570	0.000	1	113.3570	0.000	1	113.3570	0.000	1	113.3570	0.000	1
742	490	917	0:SP3_SP3_SP3	B[3x4]	C	P[4,4]	4:4:2:4:	4:4:4:4:	4:4:4:4:	P[4,4]-4:P[4,4]-4:Se[4,4]-2:C-4:	B[3x4]-4:C-4:C-4:C-4:	B[3x4]-4:B[3x4]-4:C-4:C-4:	B[3x4](P[4,4]B[3x4]CC)2(Se[4,4]B[3x4])(CC3)	C(B[3x4]Se[4,4]P[4,4]2)(CH3)3	P[4,4](B[3x4]Se[4,4]P[4,4]C)2(CCCH)2	B[3x4](P[4,4]B[3x4]CC)2(Se[4,4]B[3x4])(CC3){1|C<4>}	C(B[3x4]Se[4,4]P[4,4]2)(CH3)3	P[4,4](B[3x4]Se[4,4]P[4,4]C)2(CCCH)2{2|C<4>}	130.0350	2.874	4	130.0350	8.259	4	130.0350	8.259	4	130.0350	8.259	4	130.0350	8.259	4	125.6263	21.498	16
742	490	917	0:SP3_SP3_SP3	B[4]	C	P[4]	4:4:4:1:	4:4:4:4:	4:4:4:4:	P[4]-4:P[4]-4:C-4:Br-1:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-4:C-4:C-4:	B[4](P[4]B[4]CC)2(CC3)(Br)	C(B[4]P[4]2Br)(CH3)3	P[4](B[4]P[4]BrC)2(CCCH)2	B[4](P[4]B[4]CC)2(CC3)(Br){1|Br<1>,1|C<4>}	C(B[4]P[4]2Br)(CH3)3	P[4](B[4]P[4]BrC)2(CCCH)2{2|C<4>}	122.9085	0.260	2	122.9085	0.067	2	122.9085	0.067	2	125.6239	6.459	10	124.1568	17.639	12	125.6263	21.498	16
742	490	917	0:SP3_SP3_SP3	B[4]	C	P[4]	4:4:4:1:	4:4:4:4:	4:4:4:4:	P[4]-4:P[4]-4:C-4:Cl-1:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-4:C-4:C-4:	B[4](P[4]B[4]CC)2(CC3)(Cl)	C(B[4]P[4]2Cl)(CH3)3	P[4](B[4]P[4]ClC)2(CCCH)2	B[4](P[4]B[4]CC)2(CC3)(Cl){1|Cl<1>,1|C<4>}	C(B[4]P[4]2Cl)(CH3)3	P[4](B[4]P[4]ClC)2(CCCH)2{2|C<4>}	124.8902	1.502	4	124.8902	2.255	4	124.8902	2.255	4	125.6239	6.459	10	124.1568	17.639	12	125.6263	21.498	16
742	490	917	0:SP3_SP3_SP3	B[4]	C	P[4]	4:4:4:1:	4:4:4:4:	4:4:4:4:	P[4]-4:P[4]-4:C-4:H-1:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-4:C-4:C-4:	B[4](P[4]B[4]CC)2(CC3)(H)	C(B[4]P[4]2H)(CH3)3	P[4](B[4]P[4]CH)(B[4]P[4]CO)(CCCH)2	B[4](P[4]B[4]CC)2(CC3)(H){1|C<4>,1|O<2>}	C(B[4]P[4]2H)(CH3)3	P[4](B[4]P[4]CH)(B[4]P[4]CO)(CCCH)2{2|C<4>}	129.4400	1.949	2	129.4400	3.798	2	127.7152	5.634	4	125.6239	6.459	10	124.1568	17.639	12	125.6263	21.498	16
742	490	917	0:SP3_SP3_SP3	B[4]	C	P[4]	4:4:4:1:	4:4:4:4:	4:4:4:4:	P[4]-4:P[4]-4:C-4:H-1:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-4:C-4:C-4:	B[4](P[4]B[4]CC)2(CC3)(H)	C(B[4]P[4]2H)(CH3)3	P[4](B[4]P[4]SnC)(B[4]P[4]CH)(CCCH)2	B[4](P[4]B[4]CC)2(CC3)(H){1|Sn<4>,1|C<4>}	C(B[4]P[4]2H)(CH3)3	P[4](B[4]P[4]SnC)(B[4]P[4]CH)(CCCH)2{2|C<4>}	125.9905	1.098	2	125.9905	1.206	2	127.7152	5.634	4	125.6239	6.459	10	124.1568	17.639	12	125.6263	21.498	16
742	490	917	0:SP3_SP3_SP3	B[4]	C	P[4]	4:4:4:2:	4:4:1:1:	4:4:4:4:	P[4]-4:P[4]-4:C-4:O-2:	B[4]-4:C-4:H-1:H-1:	B[4]-4:B[4]-4:C-4:C-4:	B[4](P[4]B[4]CC)2(CCHH)(OS)	C(B[4]P[4]2O)(CCCH)(H)2	P[4](B[4]P[4]CH)(B[4]P[4]CO)(CCCH)2	B[4](P[4]B[4]CC)2(CCHH)(OS){1|C<4>,1|H<1>}	C(B[4]P[4]2O)(CCCH)(H)2	P[4](B[4]P[4]CH)(B[4]P[4]CO)(CCCH)2{2|C<4>}	116.8210	2.598	2	116.8210	6.749	2	116.8210	6.749	2	116.8210	6.749	2	124.1568	17.639	12	125.6263	21.498	16
742	490	924	0:SP3_SP-NON_SP3	B[4]	C	Br	4:4:4:1:	4:4:4:4:	4:	P[4]-4:P[4]-4:C-4:Br-1:	B[4]-4:C-4:C-4:C-4:	B[4]-4:	B[4](P[4]B[4]CC)2(CC3)(Br)	C(B[4]P[4]2Br)(CH3)3	Br(B[4]P[4]2C)	B[4](P[4]B[4]CC)2(CC3)(Br){1|Br<1>,1|C<4>}	C(B[4]P[4]2Br)(CH3)3	Br(B[4]P[4]2C)	108.3710	0.000	1	108.3710	0.000	1	108.3710	0.000	1	108.3710	0.000	1	108.3710	0.000	1	108.3710	0.000	1
742	490	949	0:SP3_SP3_SP3	B[3x4]	C	Se[4,4]	4:4:2:4:	4:4:4:4:	4:4:	P[4,4]-4:P[4,4]-4:Se[4,4]-2:C-4:	B[3x4]-4:C-4:C-4:C-4:	B[3x4]-4:B[3x4]-4:	B[3x4](P[4,4]B[3x4]CC)2(Se[4,4]B[3x4])(CC3)	C(B[3x4]Se[4,4]P[4,4]2)(CH3)3	Se[4,4](B[3x4]P[4,4]2C)2	B[3x4](P[4,4]B[3x4]CC)2(Se[4,4]B[3x4])(CC3){1|C<4>}	C(B[3x4]Se[4,4]P[4,4]2)(CH3)3	Se[4,4](B[3x4]P[4,4]2C)2{4|C<4>}	122.1955	0.170	2	122.1955	0.029	2	122.1955	0.029	2	122.1955	0.029	2	122.1955	0.029	2	115.4921	14.561	10
742	490	949	0:SP3_SP3_SP3	B[4]	C	Se[4]	3:2:2:4:	4:4:4:4:	4:3:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-3:	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	C(B[4]Se[4]2C[5])(CH3)3	Se[4](B[4]Se[4]C[5]C)(B[4]C[6a]Se[4])	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){2|C<4>,3|C<3>}	C(B[4]Se[4]2C[5])(CH3)3	Se[4](B[4]Se[4]C[5]C)(B[4]C[6a]Se[4]){2|C<3>,2|N<3>}	114.3270	1.747	2	114.3270	3.050	2	113.8028	3.191	4	113.8028	3.191	4	113.8162	2.669	8	115.4921	14.561	10
742	490	949	0:SP3_SP3_SP3	B[4]	C	Se[4]	3:2:2:4:	4:4:4:4:	4:3:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-3:	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	C(B[4]Se[4]2C[5])(CH3)3	Se[4](B[4]Se[4]C[5]C)(B[4]Se[4]N)	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){1|N<3>,2|C<3>,2|C<4>}	C(B[4]Se[4]2C[5])(CH3)3	Se[4](B[4]Se[4]C[5]C)(B[4]Se[4]N){2|N<3>}	113.2785	2.329	2	113.2785	5.422	2	113.8028	3.191	4	113.8028	3.191	4	113.8162	2.669	8	115.4921	14.561	10
742	490	949	0:SP3_SP3_SP3	B[4]	C	Se[4]	3:2:2:4:	4:4:4:4:	4:4:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-4:	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	C(B[4]Se[4]2C[5])(CH3)3	Se[4](B[4]Se[4]C[5]C)2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){1|C<2>,2|C<4>,3|C<3>}	C(B[4]Se[4]2C[5])(CH3)3	Se[4](B[4]Se[4]C[5]C)2{1|C<4>,3|N<3>}	113.9420	2.867	2	113.8298	3.037	4	113.8298	3.037	4	113.8298	3.037	4	113.8162	2.669	8	115.4921	14.561	10
742	490	949	0:SP3_SP3_SP3	B[4]	C	Se[4]	3:2:2:4:	4:4:4:4:	4:4:	C[5]-3:Se[4]-2:Se[4]-2:C-4:	B[4]-4:C-4:C-4:C-4:	B[4]-4:B[4]-4:	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3)	C(B[4]Se[4]2C[5])(CH3)3	Se[4](B[4]Se[4]C[5]C)2	B[4](C[5]N[5]2)(Se[4]B[4])2(CC3){3|C<3>,3|C<4>}	C(B[4]Se[4]2C[5])(CH3)3	Se[4](B[4]Se[4]C[5]C)2{4|N<3>}	113.7175	0.919	2	113.8298	3.037	4	113.8298	3.037	4	113.8298	3.037	4	113.8162	2.669	8	115.4921	14.561	10
742	490	951	0:SP3_SP-NON_SP3	B[4]	C	H	4:4:4:1:	4:4:4:4:	4:	P[4]-4:P[4]-4:C-4:H-1:	B[4]-4:C-4:C-4:C-4:	B[4]-4:	B[4](P[4]B[4]CC)2(CC3)(H)	C(B[4]P[4]2H)(CH3)3	H(B[4]P[4]2C)	B[4](P[4]B[4]CC)2(CC3)(H){1|C<4>,1|O<2>}	C(B[4]P[4]2H)(CH3)3	H(B[4]P[4]2C)	112.9320	0.000	1	112.4580	0.449	2	112.4580	0.449	2	112.4580	0.449	2	112.4580	0.449	2	112.4580	0.449	2
742	490	951	0:SP3_SP-NON_SP3	B[4]	C	H	4:4:4:1:	4:4:4:4:	4:	P[4]-4:P[4]-4:C-4:H-1:	B[4]-4:C-4:C-4:C-4:	B[4]-4:	B[4](P[4]B[4]CC)2(CC3)(H)	C(B[4]P[4]2H)(CH3)3	H(B[4]P[4]2C)	B[4](P[4]B[4]CC)2(CC3)(H){1|Sn<4>,1|C<4>}	C(B[4]P[4]2H)(CH3)3	H(B[4]P[4]2C)	111.9840	0.000	1	112.4580	0.449	2	112.4580	0.449	2	112.4580	0.449	2	112.4580	0.449	2	112.4580	0.449	2
742	542	643	0:SP3_SP2_SP2	B[4,5]	N[5,6]	C[6a]	4:3:3:2:	4:3:3:	4:3:3:	C[4,5]-4:N[5,6]-3:C[6a]-3:O[4]-2:	B[4,5]-4:C[5,6]-3:C[6]-3:	B[4,5]-4:C[6a]-3:C[6a]-3:	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4])	N[5,6](B[4,5]C[4,5]C[6a]O[4])(C[5,6]C[5]C[6])(C[6]C[6]H)	C[6a](B[4,5]C[4,5]N[5,6]O[4])(C[6a]C[6a]H)2	B[4,5](C[4,5]C[6a]C[4]C[5])(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[4]C[4]){1|O<1>,3|H<1>,7|C<3>}	N[5,6](B[4,5]C[4,5]C[6a]O[4])(C[5,6]C[5]C[6])(C[6]C[6]H){2|H<1>,6|C<3>}	C[6a](B[4,5]C[4,5]N[5,6]O[4])(C[6a]C[6a]H)2{2|H<1>,6|C<3>}	118.5450	0.000	1	118.5450	0.000	1	118.5450	0.000	1	118.5450	0.000	1	118.5450	0.000	1	118.5450	0.000	1
742	542	818	5:SP3_SP2_SP2	B[4,5]	N[5]	C[5]	3:3:3:2:	4:3:3:	4:3:4:	N[4]-3:N[5]-3:C[5]-3:O[4]-2:	B[4,5]-4:C[6a]-3:C[5]-3:	B[4,5]-4:C[5]-3:C-4:	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4])	N[5](B[4,5]C[5]N[4]O[4])(C[6a]C[6a]2)(C[5]C[5]C)	C[5](B[4,5]N[4]N[5]O[4])(C[5]C[5]H)(CC3)	B[4,5](N[4]C[6a]C[4])(N[5]C[6a]C[5])(C[5]C[5]C)(O[4]C[4]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](B[4,5]C[5]N[4]O[4])(C[6a]C[6a]2)(C[5]C[5]C){1|H<1>,3|C<4>,4|C<3>}	C[5](B[4,5]N[4]N[5]O[4])(C[5]C[5]H)(CC3){1|C<4>,3|C<3>}	99.4545	0.000	1	99.4545	0.000	1	99.4545	0.000	1	99.4545	0.000	1	99.4545	0.000	1	99.4545	0.000	1
742	542	976	5:SP3_SP2_SP2	B[4,5]	N[5]	O[5]	3:4:2:2:	4:3:3:	4:3:	N[5]-3:C[4]-4:O[4]-2:O[5]-2:	B[4,5]-4:C[5]-3:C[6a]-3:	B[4,5]-4:B[5]-3:	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5])	N[5](B[4,5]C[4]O[4]O[5])(C[5]C[6a]B[5])(C[6a]C[6a]2)	O[5](B[4,5]C[4]N[5]O[4])(B[5]C[6a]C[5])	B[4,5](N[5]C[6a]C[5])(C[4]C[4]CC)(O[4]C[4])(O[5]B[5]){2|C<4>,4|C<3>}	N[5](B[4,5]C[4]O[4]O[5])(C[5]C[6a]B[5])(C[6a]C[6a]2){5|C<3>,5|C<4>}	O[5](B[4,5]C[4]N[5]O[4])(B[5]C[6a]C[5]){3|C<4>,4|C<3>}	99.1612	0.000	1	99.1612	0.000	1	99.1612	0.000	1	99.1612	0.000	1	99.1612	0.000	1	99.1612	0.000	1
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	N[4]-3:C[6a]-3:C[6a]-3:S[4]-2:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]C[3x6]C[4])(C[6a]C[6a]2)2(S[4]C[4])	C[6a](B[4]C[6a]N[4]S[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]N[4]S[4])(C[6a]C[6a]F)2	B[4](N[4]C[3x6]C[4])(C[6a]C[6a]2)2(S[4]C[4]){1|H<1>,3|C<4>,4|C<3>,4|F<1>}	C[6a](B[4]C[6a]N[4]S[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,4|C<3>}	C[6a](B[4]C[6a]N[4]S[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,4|C<3>}	118.2460	0.000	1	118.2460	0.000	1	118.2460	0.000	1	118.2460	0.000	1	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[4,6a]-3:C[4,6a]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4,6a]C[4,6a,6a]C[6a])2(C[6a]C[6a]2)2	C[6a](B[4]C[4,6a]2C[6a])(C[6a]C[6a]C)2	C[6a](B[4]C[4,6a]2C[6a])(C[6a]C[6a]C)2	B[4](C[4,6a]C[4,6a,6a]C[6a])2(C[6a]C[6a]2)2{2|H<1>,4|C<4>,7|C<3>}	C[6a](B[4]C[4,6a]2C[6a])(C[6a]C[6a]C)2{2|H<1>,6|C<3>}	C[6a](B[4]C[4,6a]2C[6a])(C[6a]C[6a]C)2{2|H<1>,6|C<3>}	114.4000	0.000	1	114.4000	0.000	1	114.4000	0.000	1	112.9956	10.527	9	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(N[4]B[4]N)2	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(N[4]B[4]N)2{4|F<1>,6|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{1|B<4>,2|F<1>,2|N<2>,3|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{1|B<4>,2|F<1>,2|N<2>,3|C<3>}	113.4460	0.000	1	113.4460	0.000	1	113.8382	1.700	5	112.9956	10.527	9	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{1|H<1>,4|C<3>,4|F<1>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|C<4>,2|F<1>,4|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|C<4>,2|F<1>,4|C<3>}	114.8615	0.952	2	113.9363	2.203	4	113.8382	1.700	5	112.9956	10.527	9	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:N[4]-3:N[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(N[4]C[4]C)2{4|F<1>,5|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|C<4>,2|F<1>,4|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|C<4>,2|F<1>,4|C<3>}	113.0110	1.509	2	113.9363	2.203	4	113.8382	1.700	5	112.9956	10.527	9	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:O[4]-3:O[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(O[4]B[4]Li)2	C[6a](B[4]C[6a]O[4]2)(C[6a]C[6a]F)2	C[6a](B[4]C[6a]O[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(O[4]B[4]Li)2{2|F<1>,2|F<2>,6|C<3>}	C[6a](B[4]C[6a]O[4]2)(C[6a]C[6a]F)2{2|Li<4>,1|B<4>,2|F<1>,3|C<3>}	C[6a](B[4]C[6a]O[4]2)(C[6a]C[6a]F)2{2|Li<4>,1|B<4>,2|F<1>,3|C<3>}	108.1145	2.658	2	108.1145	7.065	2	108.1145	7.065	2	112.9956	10.527	9	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[4]-3:N[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]C[6a]C[4])2(C[6a]C[6a]2)2	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2	B[4](N[4]C[6a]C[4])2(C[6a]C[6a]2)2{1|C<4>,4|F<1>,8|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|F<1>,6|C<3>}	C[6a](B[4]C[6a]N[4]2)(C[6a]C[6a]F)2{2|F<1>,6|C<3>}	117.1400	0.000	1	117.1400	0.000	1	117.1400	0.000	1	112.9956	10.527	9	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:3:4:	4:3:3:	4:3:3:	N[4]-3:C[6a]-3:C[6a]-3:C[4]-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4]C[6a]P[4])(C[6a]C[6a]2)2(C[4]P[4]HH)	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	B[4](N[4]C[6a]P[4])(C[6a]C[6a]2)2(C[4]P[4]HH){2|C<4>,4|F<1>,6|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{1|P<4>,2|F<1>,2|H<1>,4|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{1|P<4>,2|F<1>,2|H<1>,4|C<3>}	102.7130	0.000	1	102.7130	0.000	1	102.7130	0.000	1	102.7130	0.000	1	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:4:3:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:C[4]-4:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(C[4]O[4]HH)(C[4]O[4]O)	C[6a](B[4]C[6a]C[4]2)(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(C[4]O[4]HH)(C[4]O[4]O){4|C<3>,4|F<1>}	C[6a](B[4]C[6a]C[4]2)(C[6a]C[6a]F)2{2|F<1>,2|H<1>,2|O<2>,3|C<3>}	C[6a](B[4]C[6a]C[4]2)(C[6a]C[6a]F)2{2|F<1>,2|H<1>,2|O<2>,3|C<3>}	109.6780	0.000	1	109.6780	0.000	1	109.6780	0.000	1	109.3675	0.193	2	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:4:3:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:C[4]-4:O[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(C[4]C[4]CH)(O[4]C[4]Li)	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(C[4]C[4]CH)(O[4]C[4]Li){1|H<1>,2|F<1>,2|F<2>,5|C<3>}	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2{1|Li<4>,1|H<1>,2|C<4>,2|F<1>,3|C<3>}	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2{1|Li<4>,1|H<1>,2|C<4>,2|F<1>,3|C<3>}	109.0570	0.000	1	109.0570	0.000	1	109.0570	0.000	1	109.3675	0.193	2	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:4:4:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:C[4]-4:N[4]-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(C[4]C[4]HH)(N[4]C[4]CC)	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(C[4]C[4]HH)(N[4]C[4]CC){1|H<1>,4|F<1>,5|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{2|F<1>,2|H<1>,3|C<3>,3|C<4>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{2|F<1>,2|H<1>,3|C<3>,3|C<4>}	109.1630	0.104	3	109.1630	0.011	3	109.1630	0.011	3	110.9426	5.943	5	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:3:4:4:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:P[4]-4:P[4]-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[6a]C[6a]2)2(P[4]B[4]CC)2	C[6a](B[4]C[6a]P[4]2)(C[6a]C[6a]F)2	C[6a](B[4]C[6a]P[4]2)(C[6a]C[6a]F)2	B[4](C[6a]C[6a]2)2(P[4]B[4]CC)2{4|F<1>,6|C<3>}	C[6a](B[4]C[6a]P[4]2)(C[6a]C[6a]F)2{1|B<4>,2|F<1>,3|C<3>,4|C<4>}	C[6a](B[4]C[6a]P[4]2)(C[6a]C[6a]F)2{1|B<4>,2|F<1>,3|C<3>,4|C<4>}	113.6120	0.000	2	113.6120	0.000	2	113.6120	0.000	2	110.9426	5.943	5	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:4:3:3:	4:3:3:	4:3:3:	C[4,6a]-3:N[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4,6a]C[4,6a]C[6a])(N[4]C[4,6a]CC)(C[6a]C[6a]2)2	C[6a](B[4]C[4,6a]C[6a]N[4])(C[6a]C[6a]F)2	C[6a](B[4]C[4,6a]C[6a]N[4])(C[6a]C[6a]F)2	B[4](C[4,6a]C[4,6a]C[6a])(N[4]C[4,6a]CC)(C[6a]C[6a]2)2{1|H<1>,4|F<1>,6|C<3>}	C[6a](B[4]C[4,6a]C[6a]N[4])(C[6a]C[6a]F)2{2|C<4>,2|F<1>,5|C<3>}	C[6a](B[4]C[4,6a]C[6a]N[4])(C[6a]C[6a]F)2{2|C<4>,2|F<1>,5|C<3>}	110.2005	1.752	2	110.2005	3.068	2	110.2005	3.068	2	112.0000	11.248	3	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	3:4:3:3:	4:3:3:	4:3:3:	N[4,6]-3:C[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[6a]C[6a]2)2	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2	B[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HH)(C[6a]C[6a]2)2{1|C<4>,4|F<1>,6|C<3>}	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2{2|F<1>,2|H<1>,5|C<3>}	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2{2|F<1>,2|H<1>,5|C<3>}	115.5990	0.000	1	115.5990	0.000	1	115.5990	0.000	1	112.0000	11.248	3	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	C[4]-4:C[6a]-3:C[6a]-3:N[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4]C[6a]P[4]H)(C[6a]C[6a]2)2(N[4]P[4]Si)	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2	B[4](C[4]C[6a]P[4]H)(C[6a]C[6a]2)2(N[4]P[4]Si){2|C<4>,4|F<1>,6|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{1|Si<4>,1|H<1>,1|P<4>,2|F<1>,4|C<3>}	C[6a](B[4]C[6a]C[4]N[4])(C[6a]C[6a]F)2{1|Si<4>,1|H<1>,1|P<4>,2|F<1>,4|C<3>}	103.2780	0.000	1	103.2780	0.000	1	103.2780	0.000	1	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	C[4]-4:O[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4]C[4,5]CH)(O[4]C[4,5]Li)(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2	B[4](C[4]C[4,5]CH)(O[4]C[4,5]Li)(C[6a]C[6a]2)2{2|C<4>,2|F<1>,2|F<2>,4|C<3>}	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2{1|Li<4>,1|H<1>,2|C<4>,2|F<1>,3|C<3>}	C[6a](B[4]C[6a]C[4]O[4])(C[6a]C[6a]F)2{1|Li<4>,1|H<1>,2|C<4>,2|F<1>,3|C<3>}	107.2810	0.000	1	107.2810	0.000	1	107.2810	0.000	1	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{10|C<3>,1|C<4>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	115.1395	1.196	2	115.2240	5.037	6	115.2240	5.037	6	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{10|C<3>,1|H<1>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	118.2670	0.000	1	115.2240	5.037	6	115.2240	5.037	6	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{11|C<3>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	114.2660	2.422	3	115.2240	5.037	6	115.2240	5.037	6	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){1|Si<4>,4|F<1>,8|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	113.2815	2.156	4	115.4102	4.805	13	115.1249	4.712	15	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	119.1600	0.000	1	115.4102	4.805	13	115.1249	4.712	15	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	116.0059	1.114	8	115.4102	4.805	13	115.1249	4.712	15	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]H)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]H){1|Si<4>,4|F<1>,8|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,6|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,6|C<3>}	113.2705	0.614	2	113.2705	0.378	2	115.1249	4.712	15	114.2947	12.602	23	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:3:3:4:	4:3:3:	4:3:3:	N[4,6]-4:C[6a]-3:C[6a]-3:C[4]-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](N[4,6]C[4]C[6]2)(C[6a]C[6a]2)2(C[4]C[4]CC)	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2	B[4](N[4,6]C[4]C[6]2)(C[6a]C[6a]2)2(C[4]C[4]CC){2|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2{2|F<1>,3|C<3>,5|C<4>}	C[6a](B[4]N[4,6]C[6a]C[4])(C[6a]C[6a]F)2{2|F<1>,3|C<3>,5|C<4>}	102.8490	0.000	1	102.8490	0.000	1	102.8490	0.000	1	102.8490	0.000	1	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:4:3:3:	4:3:3:	4:3:3:	C[4,6]-4:N[4,5]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,5]C[4,6,6]C[5]2)(C[6a]C[6a]2)2	C[6a](B[4]C[4,6]N[4,5]C[6a])(C[6a]C[6a]F)2	C[6a](B[4]C[4,6]N[4,5]C[6a])(C[6a]C[6a]F)2	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,5]C[4,6,6]C[5]2)(C[6a]C[6a]2)2{4|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[6a](B[4]C[4,6]N[4,5]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<4>,4|C<3>}	C[6a](B[4]C[4,6]N[4,5]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<4>,4|C<3>}	104.4520	0.000	1	104.4520	0.000	1	104.4520	0.000	1	106.1540	5.594	4	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:4:3:3:	4:3:3:	4:3:3:	C[4,6]-4:N[4,6]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,6]C[4,6,6]C[6]2)(C[6a]C[6a]2)2	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2	B[4](C[4,6]C[4,6,6]C[6]H)(N[4,6]C[4,6,6]C[6]2)(C[6a]C[6a]2)2{4|C<4>,4|F<1>,5|C<3>,5|H<1>}	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<4>,4|C<3>}	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<4>,4|C<3>}	105.2550	0.139	2	105.2550	0.019	2	106.7213	6.460	3	106.1540	5.594	4	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	4:4:3:3:	4:3:3:	4:3:3:	C[4,6]-4:N[4,6]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[4,6]C[4,6]C[6]H)(N[4,6]C[4,6]C[6]2)(C[6a]C[6a]2)2	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2	B[4](C[4,6]C[4,6]C[6]H)(N[4,6]C[4,6]C[6]2)(C[6a]C[6a]2)2{4|C<3>,4|C<4>,4|F<1>,7|H<1>}	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>,4|C<4>}	C[6a](B[4]C[4,6]N[4,6]C[6a])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,3|C<3>,4|C<4>}	109.6540	0.000	1	109.6540	0.000	1	106.7213	6.460	3	106.1540	5.594	4	112.2958	18.697	50	112.2958	18.697	50
742	643	643	0:SP3_SP2_SP2	B[4]	C[6a]	C[6a]	6:4:3:3:	4:3:3:	4:3:3:	C[5x3,4,5x5,20x6]-6:P[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(P[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2	C[6a](B[4]C[5x3,4,5x5,20x6]C[6a]P[4])(C[6a]C[6a]H)2	C[6a](B[4]C[5x3,4,5x5,20x6]C[6a]P[4])(C[6a]C[6a]H)2	B[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(P[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2{5|B<6>,8|C<3>,8|H<1>}	C[6a](B[4]C[5x3,4,5x5,20x6]C[6a]P[4])(C[6a]C[6a]H)2{1|C<6>,2|H<1>,4|B<6>,5|C<3>}	C[6a](B[4]C[5x3,4,5x5,20x6]C[6a]P[4])(C[6a]C[6a]H)2{1|C<6>,2|H<1>,4|B<6>,5|C<3>}	111.1820	0.000	1	111.1820	0.000	1	111.1820	0.000	1	111.1820	0.000	1	112.2958	18.697	50	112.2958	18.697	50
742	643	762	0:SP3_SP2_SP2	B[4,6]	C[6a]	C[6]	3:4:3:3:	4:3:3:	4:3:3:	C[4,6]-3:P[4]-4:C[6]-3:C[6a]-3:	B[4,6]-4:C[6a]-3:C[6a]-3:	B[4,6]-4:C[6]-3:C[6a]-3:	B[4,6](C[4,6]C[6,6a]C[4])(P[4]C[6a]2C[4])(C[6]C[6a]C[6])(C[6a]C[6a]2)	C[6a](B[4,6]C[4,6]C[6]P[4])(C[6a]C[6a]F)2	C[6](B[4,6]C[4,6]C[6a]P[4])(C[6]C[6,6a]Si)(C[6a]C[6a]2)	B[4,6](C[4,6]C[6,6a]C[4])(P[4]C[6a]2C[4])(C[6]C[6a]C[6])(C[6a]C[6a]2){11|C<3>,1|Si<4>,2|F<1>}	C[6a](B[4,6]C[4,6]C[6]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[6](B[4,6]C[4,6]C[6a]P[4])(C[6]C[6,6a]Si)(C[6a]C[6a]2){2|F<1>,9|C<3>}	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1	116.2000	0.000	1
742	643	769	0:SP3_SP2_SP2	B[4]	C[6a]	C[4,6a]	3:3:3:3:	4:3:3:	3:4:3:	C[4,6a]-3:C[4,6a]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	C[4,6a,6a]-3:B[4]-4:C[6a]-3:	B[4](C[4,6a]C[4,6a,6a]C[6a])2(C[6a]C[6a]2)2	C[6a](B[4]C[4,6a]2C[6a])(C[6a]C[6a]C)2	C[4,6a](C[4,6a,6a]C[6a,6a]C[4,6a])(B[4]C[4,6a]C[6a]2)(C[6a]C[6a]H)	B[4](C[4,6a]C[4,6a,6a]C[6a])2(C[6a]C[6a]2)2{2|H<1>,4|C<4>,7|C<3>}	C[6a](B[4]C[4,6a]2C[6a])(C[6a]C[6a]C)2{2|H<1>,6|C<3>}	C[4,6a](C[4,6a,6a]C[6a,6a]C[4,6a])(B[4]C[4,6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,7|C<3>}	114.4945	6.660	4	114.4945	44.356	4	114.4945	44.356	4	114.4945	44.356	4	115.5766	24.076	7	115.5766	24.076	7
742	643	769	0:SP3_SP2_SP2	B[4]	C[6a]	C[4,6a]	3:4:3:3:	4:3:3:	3:4:3:	C[4,6a]-3:N[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	C[4,6a]-3:B[4]-4:C[6a]-3:	B[4](C[4,6a]C[4,6a]C[6a])(N[4]C[4,6a]CC)(C[6a]C[6a]2)2	C[6a](B[4]C[4,6a]C[6a]N[4])(C[6a]C[6a]F)2	C[4,6a](C[4,6a]C[6a]N[4])(B[4]C[6a]2N[4])(C[6a]C[6a]H)	B[4](C[4,6a]C[4,6a]C[6a])(N[4]C[4,6a]CC)(C[6a]C[6a]2)2{1|H<1>,4|F<1>,6|C<3>}	C[6a](B[4]C[4,6a]C[6a]N[4])(C[6a]C[6a]F)2{2|C<4>,2|F<1>,5|C<3>}	C[4,6a](C[4,6a]C[6a]N[4])(B[4]C[6a]2N[4])(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	117.0193	0.478	3	117.0193	0.229	3	117.0193	0.229	3	117.0193	0.229	3	115.5766	24.076	7	115.5766	24.076	7
742	643	790	0:SP3_SP-NON_SP2	B[4]	C[6a]	Cl	3:3:3:1:	4:3:3:	4:	C[6a]-3:N[4]-3:N[4]-3:Cl-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:	B[4](C[6a]C[6a]2)(N[4]B[4]P)2(Cl)	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2	Cl(B[4]C[6a]N[4]2)	B[4](C[6a]C[6a]2)(N[4]B[4]P)2(Cl){1|Cl<1>,2|H<1>,3|C<3>}	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2{1|B<4>,1|C<3>,2|H<1>,2|P<4>}	Cl(B[4]C[6a]N[4]2)	108.0110	0.000	1	108.0110	0.000	1	108.0110	0.000	1	108.6830	0.903	2	111.3032	9.471	4	111.3032	9.471	4
742	643	790	0:SP3_SP-NON_SP2	B[4]	C[6a]	Cl	3:3:3:1:	4:3:3:	4:	N[4]-3:N[4]-3:C[6a]-3:Cl-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl)	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2	Cl(B[4]C[6a]N[4]2)	B[4](N[4]As[4,4]C)2(C[6a]C[6a]2)(Cl){2|C<3>,2|H<1>,2|N<3>}	C[6a](B[4]N[4]2Cl)(C[6a]C[6a]H)2{1|As<4>,1|C<3>,2|C<4>,2|H<1>}	Cl(B[4]C[6a]N[4]2)	109.3550	0.000	1	109.3550	0.000	1	109.3550	0.000	1	108.6830	0.903	2	111.3032	9.471	4	111.3032	9.471	4
742	643	790	0:SP3_SP-NON_SP2	B[4]	C[6a]	Cl	4:3:3:1:	4:3:3:	4:	N[4,6]-4:C[4]-3:C[6a]-3:Cl-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:	B[4](N[4,6]C[4]C[6]2)(C[4]C[4]N[6])(C[6a]C[6a]2)(Cl)	C[6a](B[4]N[4,6]C[4]Cl)(C[6a]C[6a]C)2	Cl(B[4]N[4,6]C[6a]C[4])	B[4](N[4,6]C[4]C[6]2)(C[4]C[4]N[6])(C[6a]C[6a]2)(Cl){1|B<3>,2|C<3>,4|H<1>,6|C<4>}	C[6a](B[4]N[4,6]C[4]Cl)(C[6a]C[6a]C)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	Cl(B[4]N[4,6]C[6a]C[4])	114.0770	0.000	1	113.9235	0.047	2	113.9235	0.047	2	113.9235	0.047	2	111.3032	9.471	4	111.3032	9.471	4
742	643	790	0:SP3_SP-NON_SP2	B[4]	C[6a]	Cl	4:3:3:1:	4:3:3:	4:	N[4,6]-4:C[4]-3:C[6a]-3:Cl-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:	B[4](N[4,6]C[4]C[6]2)(C[4]C[4]N[6])(C[6a]C[6a]2)(Cl)	C[6a](B[4]N[4,6]C[4]Cl)(C[6a]C[6a]C)2	Cl(B[4]N[4,6]C[6a]C[4])	B[4](N[4,6]C[4]C[6]2)(C[4]C[4]N[6])(C[6a]C[6a]2)(Cl){1|B<3>,2|C<3>,4|H<1>,6|C<4>}	C[6a](B[4]N[4,6]C[4]Cl)(C[6a]C[6a]C)2{1|N<3>,2|C<3>,4|C<4>}	Cl(B[4]N[4,6]C[6a]C[4])	113.7700	0.000	1	113.9235	0.047	2	113.9235	0.047	2	113.9235	0.047	2	111.3032	9.471	4	111.3032	9.471	4
742	643	846	0:SP3_SP2_SP2	B[4,5]	C[6a]	C[4]	3:3:3:4:	4:3:3:	4:3:3:	S[4,5]-3:C[4]-3:C[6a]-3:C[5]-4:	B[4,5]-4:C[6a]-3:C[6a]-3:	B[4,5]-4:C[4]-3:C[6a]-3:	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC)	C[6a](B[4,5]S[4,5]C[4]C[5])(C[6a]C[6a]F)2	C[4](B[4,5]S[4,5]C[6a]C[5])(C[4]S[4,5]C)(C[6a]C[6a]2)	B[4,5](S[4,5]C[4]C[5])(C[4]C[6a]C[4])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<4>,2|F<1>,5|C<3>}	C[6a](B[4,5]S[4,5]C[4]C[5])(C[6a]C[6a]F)2{2|C<4>,2|F<1>,5|C<3>}	C[4](B[4,5]S[4,5]C[6a]C[5])(C[4]S[4,5]C)(C[6a]C[6a]2){2|C<4>,2|F<1>,6|C<3>}	116.8440	0.000	1	116.8440	0.000	1	116.8440	0.000	1	116.8440	0.000	1	116.8440	0.000	1	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4,6]	C[6a]	C[4,6]	3:4:3:3:	4:3:3:	4:3:3:	C[4,6]-3:P[4]-4:C[6]-3:C[6a]-3:	B[4,6]-4:C[6a]-3:C[6a]-3:	B[4,6]-4:C[6,6a]-3:C[4]-3:	B[4,6](C[4,6]C[6,6a]C[4])(P[4]C[6a]2C[4])(C[6]C[6a]C[6])(C[6a]C[6a]2)	C[6a](B[4,6]C[4,6]C[6]P[4])(C[6a]C[6a]F)2	C[4,6](B[4,6]C[6a]C[6]P[4])(C[6,6a]C[6,6a]C[6a])(C[4]C[6a]P[4])	B[4,6](C[4,6]C[6,6a]C[4])(P[4]C[6a]2C[4])(C[6]C[6a]C[6])(C[6a]C[6a]2){11|C<3>,1|Si<4>,2|F<1>}	C[6a](B[4,6]C[4,6]C[6]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[4,6](B[4,6]C[6a]C[6]P[4])(C[6,6a]C[6,6a]C[6a])(C[4]C[6a]P[4]){10|C<3>,1|H<1>}	118.4620	0.000	1	118.4620	0.000	1	118.4620	0.000	1	118.4620	0.000	1	118.4620	0.000	1	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	3:3:4:3:	4:3:3:	4:2:2:	C[6a]-3:C[6a]-3:C[4]-4:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:O[4]-2:O-2:	B[4](C[6a]C[6a]2)2(C[4]O[4]HH)(C[4]O[4]O)	C[6a](B[4]C[6a]C[4]2)(C[6a]C[6a]F)2	C[4](B[4]C[6a]2C[4])(O[4]C[4])(OZr)	B[4](C[6a]C[6a]2)2(C[4]O[4]HH)(C[4]O[4]O){4|C<3>,4|F<1>}	C[6a](B[4]C[6a]C[4]2)(C[6a]C[6a]F)2{2|F<1>,2|H<1>,2|O<2>,3|C<3>}	C[4](B[4]C[6a]2C[4])(O[4]C[4])(OZr){2|H<1>,4|C<3>}	116.2890	3.864	2	116.2890	14.928	2	116.2890	14.928	2	116.2890	14.928	2	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:1:	4:3:3:	4:3:3:	N[4,6]-4:C[4]-3:C[6a]-3:Cl-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:N[6]-3:	B[4](N[4,6]C[4]C[6]2)(C[4]C[4]N[6])(C[6a]C[6a]2)(Cl)	C[6a](B[4]N[4,6]C[4]Cl)(C[6a]C[6a]C)2	C[4](B[4]N[4,6]C[6a]Cl)(C[4]N[4,6]B)(N[6]C[6]2)	B[4](N[4,6]C[4]C[6]2)(C[4]C[4]N[6])(C[6a]C[6a]2)(Cl){1|B<3>,2|C<3>,4|H<1>,6|C<4>}	C[6a](B[4]N[4,6]C[4]Cl)(C[6a]C[6a]C)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[4](B[4]N[4,6]C[6a]Cl)(C[4]N[4,6]B)(N[6]C[6]2){2|C<3>,4|C<4>,4|H<1>}	124.3870	0.000	1	124.6140	0.103	2	124.6140	0.103	2	124.6140	0.103	2	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:1:	4:3:3:	4:3:3:	N[4,6]-4:C[4]-3:C[6a]-3:Cl-1:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:N[6]-3:	B[4](N[4,6]C[4]C[6]2)(C[4]C[4]N[6])(C[6a]C[6a]2)(Cl)	C[6a](B[4]N[4,6]C[4]Cl)(C[6a]C[6a]C)2	C[4](B[4]N[4,6]C[6a]Cl)(C[4]N[4,6]B)(N[6]C[6]2)	B[4](N[4,6]C[4]C[6]2)(C[4]C[4]N[6])(C[6a]C[6a]2)(Cl){1|B<3>,2|C<3>,4|H<1>,6|C<4>}	C[6a](B[4]N[4,6]C[4]Cl)(C[6a]C[6a]C)2{1|N<3>,2|C<3>,4|C<4>}	C[4](B[4]N[4,6]C[6a]Cl)(C[4]N[4,6]B)(N[6]C[6]2){2|C<3>,4|C<4>,4|H<1>}	124.8410	0.000	1	124.6140	0.103	2	124.6140	0.103	2	124.6140	0.103	2	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:1:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:H-1:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]H)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[4]P[4]Si)(H)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]H){1|Si<4>,4|F<1>,8|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,6|C<3>}	C[4](B[4]C[6a]2P[4])(C[4]P[4]Si)(H){6|C<3>}	115.9528	2.078	4	115.9528	4.320	4	115.9528	4.320	4	115.9528	4.320	4	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(C[6a]C[6a]2)	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{11|C<3>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(C[6a]C[6a]2){10|C<3>,2|F<1>}	115.6558	1.299	6	115.6558	1.688	6	115.6558	1.688	6	116.2485	21.244	28	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[6a]C[6a]2)(C[4]P[4]C)	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{10|C<3>,1|C<4>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[4](B[4]C[6a]2P[4])(C[6a]C[6a]2)(C[4]P[4]C){2|F<1>,8|C<3>}	116.9490	1.523	4	116.9490	2.320	4	116.8397	1.480	6	116.2485	21.244	28	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[6a]C[6a]2)(C[4]P[4]H)	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{10|C<3>,1|H<1>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[4](B[4]C[6a]2P[4])(C[6a]C[6a]2)(C[4]P[4]H){2|F<1>,8|C<3>}	116.6210	0.544	2	116.6210	0.296	2	116.8397	1.480	6	116.2485	21.244	28	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[4](B[4]C[6a]2P[4])(C[4]C[6]P[4])(CCH){1|C<4>,7|C<3>}	116.3167	6.428	4	116.3167	41.320	4	116.2491	36.903	16	116.2485	21.244	28	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CCH){8|C<3>}	117.4295	2.626	4	117.4295	6.896	4	116.2491	36.903	16	116.2485	21.244	28	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	C[4](B[4]C[6a]2P[4])(C[4]P[4]C)(CCH){6|C<3>}	115.6250	7.561	8	115.6250	57.170	8	116.2491	36.903	16	116.2485	21.244	28	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:4:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C-4:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CH3)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	C[4](B[4]C[6a]2P[4])(C[4]C[6a]P[4])(CH3){8|C<3>}	115.8790	1.701	2	115.8790	2.894	2	117.1387	2.160	10	117.1387	2.160	10	116.7818	16.804	46	116.8181	16.148	48
742	643	846	0:SP3_SP2_SP2	B[4]	C[6a]	C[4]	4:3:3:3:	4:3:3:	4:3:4:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C-4:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	C[4](B[4]C[6a]2P[4])(C[4]P[4]Si)(CCHH)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){1|Si<4>,4|F<1>,8|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	C[4](B[4]C[6a]2P[4])(C[4]P[4]Si)(CCHH){6|C<3>}	117.4536	1.340	8	117.4536	1.796	8	117.1387	2.160	10	117.1387	2.160	10	116.7818	16.804	46	116.8181	16.148	48
742	643	866	0:SP3_SP2_SP2	B[4]	C[6a]	S[4]	3:3:3:2:	4:3:3:	4:3:	N[4]-3:C[6a]-3:C[6a]-3:S[4]-2:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:	B[4](N[4]C[3x6]C[4])(C[6a]C[6a]2)2(S[4]C[4])	C[6a](B[4]C[6a]N[4]S[4])(C[6a]C[6a]F)2	S[4](B[4]C[6a]2N[4])(C[4]N[4]H)	B[4](N[4]C[3x6]C[4])(C[6a]C[6a]2)2(S[4]C[4]){1|H<1>,3|C<4>,4|C<3>,4|F<1>}	C[6a](B[4]C[6a]N[4]S[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,4|C<3>}	S[4](B[4]C[6a]2N[4])(C[4]N[4]H){1|C<4>,4|C<3>}	109.7800	7.311	2	109.7800	53.458	2	109.7800	53.458	2	109.7800	53.458	2	109.7800	53.458	2	109.7800	53.458	2
742	643	917	0:SP3_SP2_SP3	B[4,6]	C[6a]	P[4]	3:4:3:3:	4:3:3:	4:3:3:3:	C[4,6]-3:P[4]-4:C[6]-3:C[6a]-3:	B[4,6]-4:C[6a]-3:C[6a]-3:	B[4,6]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4,6](C[4,6]C[6,6a]C[4])(P[4]C[6a]2C[4])(C[6]C[6a]C[6])(C[6a]C[6a]2)	C[6a](B[4,6]C[4,6]C[6]P[4])(C[6a]C[6a]F)2	P[4](B[4,6]C[4,6]C[6a]C[6])(C[4]C[4,6]C[6a])(C[6a]C[6a]2)2	B[4,6](C[4,6]C[6,6a]C[4])(P[4]C[6a]2C[4])(C[6]C[6a]C[6])(C[6a]C[6a]2){11|C<3>,1|Si<4>,2|F<1>}	C[6a](B[4,6]C[4,6]C[6]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4,6]C[4,6]C[6a]C[6])(C[4]C[4,6]C[6a])(C[6a]C[6a]2)2{11|C<3>,2|C<4>,2|F<1>}	113.4670	0.000	1	113.4670	0.000	1	113.4670	0.000	1	113.4670	0.000	1	113.4670	0.000	1	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	3:3:4:4:	4:3:3:	4:4:4:4:	C[6a]-3:C[6a]-3:P[4]-4:P[4]-4:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:B[4]-4:C-4:C-4:	B[4](C[6a]C[6a]2)2(P[4]B[4]CC)2	C[6a](B[4]C[6a]P[4]2)(C[6a]C[6a]F)2	P[4](B[4]C[6a]2P[4])2(CCHH)2	B[4](C[6a]C[6a]2)2(P[4]B[4]CC)2{4|F<1>,6|C<3>}	C[6a](B[4]C[6a]P[4]2)(C[6a]C[6a]F)2{1|B<4>,2|F<1>,3|C<3>,4|C<4>}	P[4](B[4]C[6a]2P[4])2(CCHH)2{2|C<4>,8|C<3>}	113.2335	2.145	8	113.2335	4.603	8	113.2335	4.603	8	113.2335	4.603	8	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{11|C<3>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{11|C<3>,4|C<4>}	115.3593	5.531	4	113.6195	27.575	6	113.6195	27.575	6	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{11|C<3>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{11|C<3>,4|H<1>}	110.1400	3.125	2	113.6195	27.575	6	113.6195	27.575	6	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{10|C<3>,1|C<4>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|H<1>,9|C<3>}	111.6172	5.033	4	111.6172	25.333	4	110.7435	25.024	6	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]H)	B[4](P[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{10|C<3>,1|H<1>,4|F<1>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]H){4|H<1>,9|C<3>}	108.9960	6.322	2	108.9960	39.962	2	110.7435	25.024	6	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[4]C[4]C[6])(C[6a]C[6a]2)2	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[4]C[4]C[6])(C[6a]C[6a]2)2{10|C<3>,1|C<4>,4|H<1>}	109.8525	2.668	2	111.7810	40.152	4	110.6504	42.895	10	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[4]C[4]C[6])(C[6a]C[6a]2)2	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[4]C[4]C[6])(C[6a]C[6a]2)2{10|C<3>,5|C<4>}	113.7095	9.923	2	111.7810	40.152	4	110.6504	42.895	10	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	P[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{10|C<3>,1|C<4>,4|H<1>}	109.4980	8.829	2	109.8967	51.416	6	110.6504	42.895	10	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[4]-3:C[6a]-3:C[6a]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[4]C[6a]C[4])(C[6a]C[6a]2)2{11|C<3>,4|H<1>}	110.0960	7.717	4	109.8967	51.416	6	110.6504	42.895	10	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|C<4>,9|C<3>}	113.5810	7.671	6	112.8257	57.005	8	113.0280	34.913	20	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|F<1>,9|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{2|F<1>,7|C<3>}	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){4|H<1>,9|C<3>}	110.5600	9.546	2	112.8257	57.005	8	113.0280	34.913	20	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]Si)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){1|Si<4>,4|F<1>,8|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]Si){1|C<4>,4|H<1>,8|C<3>}	112.0613	4.390	6	112.5861	34.567	8	113.0280	34.913	20	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]Si)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]C){1|Si<4>,4|F<1>,8|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|C<4>,2|F<1>,6|C<3>}	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]Si){2|H<1>,3|C<4>,8|C<3>}	114.1605	11.790	2	112.5861	34.567	8	113.0280	34.913	20	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	4:3:3:3:	4:3:3:	4:3:3:3:	P[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:C[4]-3:	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]H)	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]Si)	B[4](P[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]H){1|Si<4>,4|F<1>,8|C<3>}	C[6a](B[4]C[6a]C[4]P[4])(C[6a]C[6a]F)2{1|H<1>,2|F<1>,6|C<3>}	P[4](B[4]C[6a]2C[4])(C[6a]C[6a]2)2(C[4]C[4]Si){5|H<1>,8|C<3>}	114.3162	2.146	4	114.3162	4.605	4	113.0280	34.913	20	112.2200	33.535	42	112.4001	27.879	52	112.4202	27.364	53
742	643	917	0:SP3_SP2_SP3	B[4]	C[6a]	P[4]	6:4:3:3:	4:3:3:	6:4:3:3:	C[5x3,4,5x5,20x6]-6:P[4]-4:C[6a]-3:C[6a]-3:	B[4]-4:C[6a]-3:C[6a]-3:	C[5x3,4,5x5,20x6]-6:B[4]-4:C[6a]-3:C[6a]-3:	B[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(P[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2	C[6a](B[4]C[5x3,4,5x5,20x6]C[6a]P[4])(C[6a]C[6a]H)2	P[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(B[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2	B[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(P[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2{5|B<6>,8|C<3>,8|H<1>}	C[6a](B[4]C[5x3,4,5x5,20x6]C[6a]P[4])(C[6a]C[6a]H)2{1|C<6>,2|H<1>,4|B<6>,5|C<3>}	P[4](C[5x3,4,5x5,20x6]C[5x3,4,5x5,20x6]B[5x3,5x5,20x6]4)(B[4]C[5x3,4,5x5,20x6]C[6a]2)(C[6a]C[6a]2)2{5|B<6>,8|C<3>,8|H<1>}	112.8475	2.710	2	112.8475	7.346	2	112.8475	7.346	2	112.8475	7.346	2	112.4001	27.879	52	112.4202	27.364	53