727	727	892	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:4:	3:2:3:	3:1:1:1:	C[5a]-3:C[5a]-3:N-4:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NH3)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NH3){1|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(H)3	123.3450	0.000	1	123.3450	0.000	1	123.3450	0.000	1	123.3450	0.000	1	125.0734	4.715	14	125.0734	4.715	14
727	727	892	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:4:	3:3:1:	3:1:1:1:	C[5a]-3:C[5a]-3:N-4:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:H-1:H-1:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NH3)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NH3){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(H)3	123.3102	1.672	4	123.3102	2.797	4	123.3102	2.797	4	124.5601	4.504	7	125.0734	4.715	14	125.0734	4.715	14
727	727	892	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:4:	3:3:1:	3:1:1:1:	C[5a]-3:N[5a]-3:N-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)3	126.2267	1.424	3	126.2267	2.027	3	126.2267	2.027	3	124.5601	4.504	7	125.0734	4.715	14	125.0734	4.715	14
727	727	892	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:4:	3:3:1:	3:4:4:4:	N[5a,6]-3:C[5a]-3:N-4:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NC3)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	N(C[5a]N[5a,6]C[5a])(CH3)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NC3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	N(C[5a]N[5a,6]C[5a])(CH3)3	125.5460	0.000	1	125.5460	0.000	1	125.5460	0.000	1	125.5460	0.000	1	125.0734	4.715	14	125.0734	4.715	14
727	727	892	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:4:	3:3:4:	3:1:1:1:	C[5a]-3:C[5a]-3:N-4:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:H-1:H-1:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NH3)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(CH3)	N(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(NH3){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(CH3){1|C<3>}	N(C[5a]C[5a]2)(H)3	122.1230	0.000	1	122.1230	0.000	1	122.1230	0.000	1	126.0430	6.129	5	125.0734	4.715	14	125.0734	4.715	14
727	727	892	0:SP2_SP2_SP3	C[5a]	C[5a]	N	3:3:4:	3:3:4:	3:1:1:1:	C[5a]-3:C[5a]-3:N-4:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:H-1:H-1:H-1:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NH3)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(H)3	127.0230	1.330	4	127.0230	1.770	4	127.0230	1.770	4	126.0430	6.129	5	125.0734	4.715	14	125.0734	4.715	14
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:2:2:	3:3:3:	3:4:	C[5,5a]-3:O[5a]-2:O-2:	C[5,5a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:B-4:	C[5a](C[5,5a]C[5,5a]N[5,5a])(O[5a]B[5a])(OB)	C[5,5a](C[5,5a]N[5,5a]C[5a])(N[5,5a]B[5a]N[5])(C[5a]O[5a]O)	O(C[5a]C[5,5a]O[5a])(BC[6]2O)	C[5a](C[5,5a]C[5,5a]N[5,5a])(O[5a]B[5a])(OB){1|C<3>,1|N<2>,1|N<3>,2|C<4>}	C[5,5a](C[5,5a]N[5,5a]C[5a])(N[5,5a]B[5a]N[5])(C[5a]O[5a]O){1|B<4>,2|C<4>,2|O<2>}	O(C[5a]C[5,5a]O[5a])(BC[6]2O)	121.0240	0.436	2	121.0240	0.190	2	121.0240	0.190	2	121.0240	0.190	2	122.0960	3.542	3	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5,5a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5,5a]-3:O-2:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(OH)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]O)(C[5]C[5]Cl)	O(C[5a]C[5a,6a]C[5,5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(OH){1|Cl<1>,1|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]O)(C[5]C[5]Cl){1|Cl<1>,1|O<1>,2|C<3>}	O(C[5a]C[5a,6a]C[5,5a])(H)	124.2400	0.000	1	124.2400	0.000	1	124.2400	0.000	1	124.2400	0.000	1	122.0960	3.542	3	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:2:2:	3:3:3:	3:4:	C[5a,6]-3:N[5a]-2:O-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6,6]O)	O(C[5a]C[5a,6]N[5a])(CC[6a]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC){1|C<3>,1|C<4>,1|O<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6,6]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5a]C[5a,6]N[5a])(CC[6a]HH)	124.7540	0.000	1	124.8805	0.032	2	124.8805	0.032	2	124.8805	0.032	2	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:2:2:	3:3:3:	3:4:	C[5a,6]-3:N[5a]-2:O-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6,6]O)	O(C[5a]C[5a,6]N[5a])(CC[6a]HH)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC){1|C<3>,1|C<4>,1|O<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6,6]O){1|C<3>,1|C<4>,1|H<1>,1|N<4>}	O(C[5a]C[5a,6]N[5a])(CC[6a]HH)	125.0070	0.000	1	124.8805	0.032	2	124.8805	0.032	2	124.8805	0.032	2	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:2:2:	3:3:4:	3:1:	C[5a,6]-3:N[5a]-2:O-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OH)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OH){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|N<4>,4|H<1>}	O(C[5a]C[5a,6]N[5a])(H)	123.2233	0.281	3	123.2233	0.079	3	123.2233	0.079	3	123.2233	0.079	3	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:2:2:	3:3:4:	3:4:	C[5a,6]-3:N[5a]-2:O-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]N[6]HH)	O(C[5a]C[5a,6]N[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(OC){1|C<4>,1|N<4>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]N[5a]O)(C[6]N[6]HH){1|C<4>,4|H<1>}	O(C[5a]C[5a,6]N[5a])(CH3)	123.4190	0.000	1	123.4190	0.000	1	123.4190	0.000	1	123.4190	0.000	1	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:2:2:	3:4:3:	3:1:	C[5a,6]-3:N[5a]-2:O-2:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(OH)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]O)	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(OH){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5a]C[5a,6]N[5a])(H)	126.6715	0.251	2	126.6715	0.063	2	126.6715	0.063	2	126.6715	0.063	2	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:C[5a]-3:O-2:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(OC)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]O)	O(C[5a]C[5a,6]C[5a])(CCO)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]O){1|C<2>,1|C<4>,1|N<2>,2|C<3>,3|H<1>}	O(C[5a]C[5a,6]C[5a])(CCO)	122.1540	0.000	1	122.1540	0.000	1	122.1540	0.000	1	122.1540	0.000	1	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:2:	3:3:3:	3:4:	C[5a,6]-3:C[5a]-3:O-2:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]O)	O(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]O){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	O(C[5a]C[5a,6]C[5a])(CH3)	119.7040	0.000	1	121.1897	1.691	3	121.1897	1.691	3	121.1897	1.691	3	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:2:	3:3:3:	3:4:	C[5a,6]-3:C[5a]-3:O-2:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]O)	O(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC){1|Br<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]O){1|Br<1>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	O(C[5a]C[5a,6]C[5a])(CH3)	121.9325	0.268	2	121.1897	1.691	3	121.1897	1.691	3	121.1897	1.691	3	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6]	O	3:3:2:	3:4:3:	3:1:	C[5a,6]-3:N[5a]-3:O-2:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(OH)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]O)	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(OH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]O){1|C<4>,3|H<1>,4|C<3>}	O(C[5a]C[5a,6]N[5a])(H)	130.0080	0.000	1	130.0080	0.000	1	130.0080	0.000	1	130.0080	0.000	1	123.9942	7.067	13	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:1:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,3|H<1>}	O(C[5a]C[5a,6a]N[5a])(H)	125.2770	0.000	1	125.2770	0.000	1	125.2770	0.000	1	123.8945	3.302	4	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:1:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(OH)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])(OH){1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]O)(C[5a]N[5a]O){1|C<4>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])(H)	121.3440	0.000	1	121.3440	0.000	1	121.3440	0.000	1	123.8945	3.302	4	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:1:	C[5a,6a]-3:N[5a]-2:O-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(OH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(OH){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O){1|N<2>,2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]N[5a])(H)	124.4785	0.899	2	124.4785	0.808	2	124.4785	0.808	2	123.8945	3.302	4	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]N[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	O(C[5a]C[5a,6a]N[5a])(CCHH)	122.0500	0.000	1	122.0500	0.000	1	122.0500	0.000	1	118.8053	63.562	3	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6,6a]O)(C[5a]N[5a]O)	O(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(OC){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6,6a]O)(C[5a]N[5a]O){1|H<1>,2|C<3>}	O(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	124.6440	0.000	1	124.6440	0.000	1	124.6440	0.000	1	118.8053	63.562	3	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:O[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(OC)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]O[5a]O)	O(C[5a]C[5a,6a]O[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(OC){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]O[5a]O){3|C<3>}	O(C[5a]C[5a,6a]O[5a])(CH3)	109.7220	0.000	1	109.7220	0.000	1	109.7220	0.000	1	118.8053	63.562	3	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5,5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(OH)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5,5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(OH){1|Cl<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]C[5,5a])(H)	128.3890	0.000	1	128.3890	0.000	1	128.3890	0.000	1	124.1543	12.376	15	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	124.7707	0.559	4	125.0507	0.505	6	123.1087	4.461	13	124.1543	12.376	15	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|H<1>,1|I<1>,2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	125.6105	0.804	2	125.0507	0.505	6	123.1087	4.461	13	124.1543	12.376	15	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]C[5a])(H)	121.0843	0.842	6	121.0843	0.709	6	123.1087	4.461	13	124.1543	12.376	15	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]O[6a]O)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|C<3>,1|O<1>,1|O<2>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]O[6a]O){1|H<1>,2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	123.6030	0.000	1	123.6030	0.000	1	123.1087	4.461	13	124.1543	12.376	15	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(OH)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]O)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(OH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]O){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O(C[5a]C[5a,6a]C[5a])(H)	133.5130	0.000	1	133.5130	0.000	1	133.5130	0.000	1	124.1543	12.376	15	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCO)	125.2020	0.000	1	125.2020	0.000	1	124.1332	16.547	6	125.0516	15.590	14	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	126.9075	1.327	2	126.9075	1.762	2	124.1332	16.547	6	125.0516	15.590	14	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(OC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	127.4820	0.000	1	127.4820	0.000	1	124.1332	16.547	6	125.0516	15.590	14	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	O(C[5a]C[5a,6a]C[5a])(CCO)	117.8160	0.000	1	117.8160	0.000	1	124.1332	16.547	6	125.0516	15.590	14	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]C[5a])(CCO)	120.4840	0.000	1	120.4840	0.000	1	124.1332	16.547	6	125.0516	15.590	14	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]O)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(OC){1|Ni<4>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]O){1|Ni<4>,6|C<3>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	128.7440	0.173	4	128.7440	0.030	4	128.7440	0.030	4	125.0516	15.590	14	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(OC)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCO)	119.6395	0.670	2	119.6395	0.448	2	122.7368	12.940	4	125.0516	15.590	14	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	125.8340	0.000	2	125.8340	0.000	2	122.7368	12.940	4	125.0516	15.590	14	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a,6a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OC)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)(CCHH)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OC){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]2)(CCHH)	124.0410	0.498	2	124.0410	0.248	2	124.0410	0.248	2	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a,6a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:P-4:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OP)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]2)(PO3)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OP){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]2)(PO3)	124.5580	0.000	1	124.5580	0.000	1	124.5580	0.000	1	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a,6a]-3:O-2:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OC)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)(CCHH)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OC){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O){1|C<4>,1|H<1>,5|C<3>}	O(C[5a]C[5a,6a]2)(CCHH)	127.0235	0.450	2	127.0235	0.203	2	127.0235	0.203	2	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a,6a]-3:O-2:	N[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:P-4:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OP)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]2)(PO3)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(OP){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(C[5a]C[5a,6a]O){1|H<1>,1|O<1>,5|C<3>}	O(C[5a]C[5a,6a]2)(PO3)	124.8220	0.000	1	124.8220	0.000	1	124.8220	0.000	1	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]N[6a]O)	O(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]N[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[5a]C[5a,6a]C[5a])(CCHH)	127.9182	0.458	6	127.9182	0.210	6	124.4374	23.410	10	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]O)(C[6a]N[6a]H)	O(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OC){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]O)(C[6a]N[6a]H){3|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCHH)	118.6980	0.000	1	118.6980	0.000	1	124.4374	23.410	10	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	O(C[5a]C[5a,6a]C[5a])(CCHH)	120.4130	0.000	1	117.8430	13.210	2	124.4374	23.410	10	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|F<1>,1|H<1>,2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCHH)	115.2730	0.000	1	117.8430	13.210	2	124.4374	23.410	10	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	O(C[5a]C[5a,6a]C[5a])(CH3)	122.4810	0.000	1	122.4810	0.000	1	124.4374	23.410	10	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)	121.7930	0.000	1	121.7930	0.000	1	121.7930	0.000	1	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(C[5a]C[5a]O)	O(C[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6]){1|Br<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(C[5a]C[5a]O){1|O<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)	122.9635	0.325	2	122.9635	0.105	2	122.9635	0.105	2	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(OC)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)	O(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(OC){1|N<3>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O){1|N<3>,2|H<1>,4|C<3>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	125.8010	0.000	1	125.8010	0.000	1	125.8010	0.000	1	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(OC)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(OC){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]C[5a])(CH3)	123.5680	0.000	1	123.5680	0.000	1	123.5680	0.000	1	124.4272	11.953	21	124.1755	15.195	57	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:1:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:H-1:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OH)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OH){1|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	123.8480	0.000	1	123.8480	0.000	1	123.8480	0.000	1	123.8480	0.000	1	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:1:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OC)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OC){1|N<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<3>}	O(C[5a]C[5a]N[5a])(CCO)	124.8685	1.742	2	124.8685	3.033	2	124.8685	3.033	2	124.8685	3.033	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:2:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CN)	O(C[5a]C[5a]N[5a])2	122.3405	0.704	6	122.3405	0.496	6	122.3405	0.496	6	122.4013	0.843	9	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:2:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	O(C[5a]C[5a]N[5a])2	123.9590	0.000	1	123.9590	0.000	1	123.9590	0.000	1	122.4013	0.843	9	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:2:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(OC[5a])	O(C[5a]C[5a]N[5a])2	121.8050	1.052	2	121.8050	1.107	2	121.8050	1.107	2	122.4013	0.843	9	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH){1|C<4>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	O(C[5a]C[5a]N[5a])(H)	125.7160	0.000	1	125.7160	0.000	1	125.7160	0.000	1	125.7160	0.000	1	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CNN)	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CNN)	O(C[5a]C[5a]N[5a])2	121.8440	1.415	5	121.8440	2.003	5	121.8440	2.003	5	122.2392	3.196	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(C[5]N[5]2)	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){2|N<2>}	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	O(C[5a]C[5a]N[5a])2	122.3702	2.229	6	122.3702	4.968	6	122.3702	4.968	6	122.2392	3.196	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NOO)	O(C[5a]C[5a]N[5a])2	123.4290	0.000	1	123.4290	0.000	1	123.4290	0.000	1	122.2392	3.196	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHH)	O(C[5a]C[5a]N[5a])(CCHH)	122.5165	0.049	2	122.5165	0.002	2	122.7763	0.157	4	124.3365	9.595	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NHN)	O(C[5a]C[5a]N[5a])(CCHH)	123.0360	0.447	2	123.0360	0.200	2	122.7763	0.157	4	124.3365	9.595	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2)	O(C[5a]C[5a]N[5a])(CC[3]HH)	C[5a](C[5a]N[5a]N[6])(N[5a]S[5a])(OC){2|C<4>}	C[5a](C[5a]N[5a]O)(N[5a]S[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	O(C[5a]C[5a]N[5a])(CC[3]HH)	122.4300	0.000	1	122.4300	0.000	1	122.4300	0.000	1	124.3365	9.595	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC){1|C<4>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	O(C[5a]C[5a]N[5a])(CH3)	121.5390	0.000	1	121.5390	0.000	1	121.5390	0.000	1	124.3365	9.595	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(OC)	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH)	O(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(OC){1|C<3>}	C[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCH){1|C<3>}	O(C[5a]C[5a]O[5a])(CH3)	132.7320	0.000	1	132.7320	0.000	1	132.7320	0.000	1	124.3365	9.595	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(OC)	C[5a](C[5a]S[5a]O)(N[5a]C[5a])(C[5]C[5]2)	O(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(OC){1|C<4>,2|C<3>}	C[5a](C[5a]S[5a]O)(N[5a]C[5a])(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	O(C[5a]C[5a]S[5a])(CCHH)	124.9740	0.850	4	124.9740	0.723	4	124.9740	0.723	4	124.3365	9.595	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]O)(N[5a]N[5a])(CC[6a]HH)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(OH){1|H<1>}	C[5a](C[5a]N[5a]O)(N[5a]N[5a])(CC[6a]HH){1|H<1>}	O(C[5a]C[5a]N[5a])(H)	125.2570	0.000	1	125.2570	0.000	1	125.2570	0.000	1	123.4180	6.764	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:H-1:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OH){1|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CH3){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	121.5790	0.000	1	121.5790	0.000	1	121.5790	0.000	1	123.4180	6.764	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	O(C[5a]C[5a]N[5a])2	122.6033	0.334	4	122.6033	0.112	4	122.6033	0.112	4	123.8794	8.227	5	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(OC){1|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH){1|C<3>}	O(C[5a]C[5a]N[5a])(CCO)	128.9840	0.000	1	128.9840	0.000	1	128.9840	0.000	1	123.8794	8.227	5	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:2:4:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:S-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(OS)	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN)	O(C[5a]C[5a]N[5a])(SCOO)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(OS){1|C<3>}	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN){1|C<3>}	O(C[5a]C[5a]N[5a])(SCOO)	125.2110	0.000	1	125.2110	0.000	1	125.2110	0.000	1	125.2110	0.000	1	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])(OH)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])(OH){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	O(C[5a]C[5a]N[5a])(H)	125.4940	0.000	1	125.4940	0.000	1	125.4940	0.000	1	125.4380	1.155	7	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H){1|H<1>,2|C<3>}	O(C[5a]C[5a]N[5a])(H)	126.2160	0.000	1	126.2160	0.000	1	125.4287	1.385	6	125.4380	1.155	7	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	O(C[5a]C[5a]N[5a])(H)	125.3810	2.465	2	125.3810	6.076	2	125.4287	1.385	6	125.4380	1.155	7	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>}	O(C[5a]C[5a]N[5a])(H)	125.1980	0.178	3	125.1980	0.032	3	125.4287	1.385	6	125.4380	1.155	7	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:3:	C[5a]-3:S[5a]-2:O-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]O)(H)	O(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]O)(H){1|C<4>,1|N<3>,2|H<1>}	O(C[5a]C[5a]S[5a])(CCO)	121.8933	0.466	3	121.8933	0.217	3	121.8933	0.217	3	121.8933	0.217	3	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H){1|C<4>,1|N<2>,1|N<3>}	O(C[5a]C[5a]N[5a])(CCHH)	130.5590	0.000	1	130.5590	0.000	1	125.9197	12.098	7	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	O(C[5a]C[5a]N[5a])(CCHH)	124.1740	0.202	2	124.1740	0.041	2	125.9197	12.098	7	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]HH)	124.8840	0.000	1	124.8840	0.000	1	125.9197	12.098	7	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(OC)	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	O(C[5a]C[5a]N[5a])(CC[5]HH)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(OC){1|H<1>}	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	O(C[5a]C[5a]N[5a])(CC[5]HH)	125.8823	4.683	3	125.8823	21.927	3	125.9197	12.098	7	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OS){1|C<4>,1|S<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|S<4>}	O(C[5a]C[5a]N[5a])(SC[6a]OO)	127.5470	0.000	1	127.5470	0.000	1	127.5470	0.000	1	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])(CCHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|C<3>}	O(C[5a]C[5a]O[5a])(CCHH)	135.6450	0.000	1	135.6675	0.001	2	135.6488	0.397	6	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])(CCHH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|N<3>}	O(C[5a]C[5a]O[5a])(CCHH)	135.6900	0.000	1	135.6675	0.001	2	135.6488	0.397	6	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|C<3>}	O(C[5a]C[5a]O[5a])(CH3)	135.4340	0.528	2	135.4340	0.278	2	135.6488	0.397	6	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H)	O(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	O(C[5a]C[5a]O[5a])(CH3)	135.8450	1.239	2	135.8450	1.535	2	135.6488	0.397	6	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|C<3>}	O(C[5a]C[5a]S[5a])(CH3)	126.3523	4.169	3	127.8752	13.702	6	127.8752	13.702	6	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|C<4>}	O(C[5a]C[5a]S[5a])(CH3)	125.7880	0.000	1	127.8752	13.702	6	127.8752	13.702	6	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|S<2>}	O(C[5a]C[5a]S[5a])(CH3)	131.5780	0.000	1	127.8752	13.702	6	127.8752	13.702	6	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|H<1>}	O(C[5a]C[5a]S[5a])(CH3)	130.8280	0.000	1	127.8752	13.702	6	127.8752	13.702	6	129.5065	25.227	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|H<1>}	O(C[5a]C[5a]N[5a])(H)	126.5050	0.000	1	126.5050	0.000	1	126.5050	0.000	1	126.5050	0.000	1	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){1|C<3>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a]){1|C<3>,1|N<3>,1|O<2>}	O(C[5a]C[5a]N[5a])2	133.8750	0.000	1	133.5445	0.218	2	133.5445	0.218	2	125.9917	76.141	4	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(OC[5a]){1|C<3>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]O[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	O(C[5a]C[5a]N[5a])2	133.2140	0.000	1	133.5445	0.218	2	133.5445	0.218	2	125.9917	76.141	4	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(OC[5a])	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a])	O(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(OC[5a]){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]O)(N[5a]O[5a]){1|H<1>,2|N<2>}	O(C[5a]C[5a]N[5a])2	118.4390	0.173	2	118.4390	0.030	2	118.4390	0.030	2	125.9917	76.141	4	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC)	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC){3|C<3>}	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(CCHH)	121.7810	0.000	1	121.7810	0.000	1	122.0405	0.135	2	124.5486	24.748	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC)	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	O(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC){3|C<3>}	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(CH3)	122.3000	0.000	1	122.3000	0.000	1	122.0405	0.135	2	124.5486	24.748	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(OC){3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	O(C[5a]C[5a]N[5a])(CCHH)	121.0260	0.357	3	121.0260	0.127	3	121.0260	0.127	3	124.5486	24.748	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(OC)	C[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]O[5a])(CC3)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(OC){1|C<4>,2|C<3>}	C[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O(C[5a]C[5a]O[5a])(CC3)	133.9190	0.000	1	133.9190	0.000	1	132.1985	5.920	2	124.5486	24.748	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(OC)	C[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(OC){1|C<4>,2|C<3>}	C[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O(C[5a]C[5a]O[5a])(CH3)	130.4780	0.000	1	130.4780	0.000	1	132.1985	5.920	2	124.5486	24.748	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:2:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(OC)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]S[5a]O)(N[5a]C[5a])	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(OC){3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]S[5a]O)(N[5a]C[5a]){1|S<2>,4|C<3>}	O(C[5a]C[5a]S[5a])(CH3)	124.8330	0.000	1	124.8330	0.000	1	124.8330	0.000	1	124.5486	24.748	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(OH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(OH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>,1|N<2>,3|H<1>}	O(C[5a]C[5a]N[5a])(H)	126.3450	0.000	1	126.3450	0.000	1	126.3450	0.000	1	127.6010	3.959	3	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NOO){1|H<1>}	O(C[5a]C[5a]N[5a])(H)	129.8950	0.000	1	129.8950	0.000	1	129.8950	0.000	1	127.6010	3.959	3	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:1:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(OH)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(OH){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|H<1>,5|C<3>}	O(C[5a]C[5a]N[5a])(H)	126.5630	0.000	1	126.5630	0.000	1	126.5630	0.000	1	127.6010	3.959	3	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(OC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(OC[6a]){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(C[6a]C[6a]2){3|H<1>,4|C<3>}	O(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	126.0020	0.000	1	126.0020	0.000	1	126.0020	0.000	1	126.0020	0.000	1	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OC){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO){1|H<1>}	O(C[5a]C[5a]N[5a])(CH3)	124.0850	0.000	1	124.0850	0.000	1	124.0850	0.000	1	128.1533	12.137	14	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(OC)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(OC){2|H<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO){1|H<1>}	O(C[5a]C[5a]N[5a])(CH3)	125.6510	0.000	1	125.6510	0.000	1	125.6510	0.000	1	128.1533	12.137	14	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO)	O(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO){1|C<3>}	O(C[5a]C[5a]O[5a])(CH3)	131.4278	1.475	5	131.4278	2.176	5	130.9214	1.824	8	128.1533	12.137	14	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO)	O(C[5a]C[5a]O[5a])(CC[6a]HH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO){3|C<3>}	O(C[5a]C[5a]O[5a])(CC[6a]HH)	129.4230	0.000	1	129.4230	0.000	1	130.9214	1.824	8	128.1533	12.137	14	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO)	O(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(OC){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO){3|C<3>}	O(C[5a]C[5a]O[5a])(CH3)	130.4045	0.074	2	130.4045	0.006	2	130.9214	1.824	8	128.1533	12.137	14	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(OC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(C[5]C[5]2)	O(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(OC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	O(C[5a]C[5a]S[5a])(CH3)	124.2597	0.298	4	124.2597	0.089	4	124.2597	0.089	4	128.1533	12.137	14	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH){1|H<1>,2|C<3>}	O(C[5a]C[5a]N[5a])(H)	127.5370	0.000	1	127.5370	0.000	1	126.5833	1.652	4	126.6478	1.260	5	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|H<1>,2|C<3>}	O(C[5a]C[5a]N[5a])(H)	127.0215	0.559	2	127.0215	0.313	2	126.5833	1.652	4	126.6478	1.260	5	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	O(C[5a]C[5a]N[5a])(H)	124.7530	0.000	1	124.7530	0.000	1	126.5833	1.652	4	126.6478	1.260	5	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|H<1>}	O(C[5a]C[5a]N[5a])(H)	126.9060	0.000	1	126.9060	0.000	1	126.9060	0.000	1	126.6478	1.260	5	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:2:2:	3:3:4:	3:4:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(OC)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]CH)	O(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(OC){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]CH){2|C<3>}	O(C[5a]C[5a]O[5a])(CH3)	129.6930	0.000	1	129.6930	0.000	1	129.6930	0.000	1	129.6930	0.000	1	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:1:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(OH)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(O)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(OH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(O){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	118.7740	0.000	1	118.7740	0.000	1	118.7740	0.000	1	122.6910	30.686	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH){1|C<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	O(C[5a]C[5a]2)(H)	126.6080	0.000	1	126.6080	0.000	1	126.6080	0.000	1	122.6910	30.686	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	O(C[5a]C[5a]2)(CCHH)	128.6610	0.870	3	128.6610	0.756	3	129.1091	0.853	13	129.1091	0.853	13	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	O(C[5a]C[5a]2)(CH3)	129.7860	0.242	2	129.7860	0.058	2	129.1091	0.853	13	129.1091	0.853	13	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){2|H<1>}	O(C[5a]C[5a]2)(CCHH)	128.2763	0.637	3	128.2763	0.405	3	129.1091	0.853	13	129.1091	0.853	13	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC){1|C<4>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	O(C[5a]C[5a]2)(CCHH)	128.6950	0.000	1	129.6068	0.755	5	129.1091	0.853	13	129.1091	0.853	13	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	O(C[5a]C[5a]2)(CCHH)	129.8348	0.813	4	129.6068	0.755	5	129.1091	0.853	13	129.1091	0.853	13	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:2:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(OH)	O(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	O(C[5a]C[5a]2)(C[6a]C[6a]2)	128.0960	0.000	1	128.0960	0.000	1	128.0960	0.000	1	128.0960	0.000	1	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(CC[6a]O)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	126.4897	0.612	6	126.4897	0.375	6	126.4897	0.375	6	126.0148	1.406	19	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	124.4807	0.322	3	124.4807	0.104	3	124.9733	0.538	7	126.0148	1.406	19	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	125.2900	0.000	1	125.2900	0.000	1	124.9733	0.538	7	126.0148	1.406	19	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	125.8820	0.327	2	125.8820	0.107	2	124.9733	0.538	7	126.0148	1.406	19	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(C[5a]C[5a,6a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OH){1|C<3>,1|O<1>,1|O<2>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(H)	124.3170	0.000	1	124.3170	0.000	1	124.9733	0.538	7	126.0148	1.406	19	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(H)	125.4415	0.972	2	125.4415	0.945	2	126.7550	1.594	6	126.0148	1.406	19	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(H)	127.4117	0.785	4	127.4117	0.616	4	126.7550	1.594	6	126.0148	1.406	19	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a](C[5a]C[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	125.3420	0.000	2	125.3420	0.000	2	125.3420	0.000	2	127.5943	21.571	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(OC)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(C[6a]C[6a]2)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(OC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	122.9530	0.000	1	122.9530	0.000	1	122.9530	0.000	1	127.5943	21.571	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCO)	124.9970	0.000	1	124.9970	0.000	1	124.9970	0.000	1	127.5943	21.571	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2)	O(C[5a]N[5a,6a]C[5a])(CCH)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]N[5a,6a]C[5a])(CCH)	133.9490	0.000	1	133.9490	0.000	1	133.4660	0.467	2	127.5943	21.571	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2)	O(C[5a]N[5a,6a]C[5a])(CC[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]N[5a,6a]C[5a])(CC[6a]C)	132.9830	0.000	1	132.9830	0.000	1	133.4660	0.467	2	127.5943	21.571	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OC)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(COO)	O(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(OC){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(COO){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCHH)	134.8950	0.000	1	134.8950	0.000	1	134.8950	0.000	1	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC)	O(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCHH)	129.6650	0.000	1	129.6650	0.000	1	129.6650	0.000	1	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(OC)	C[5a](C[5a]C[5a]O)(O[5a]C[5a])(COO)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(O[5a]C[5a])(COO){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	129.2925	2.429	2	129.2925	5.900	2	129.2925	5.900	2	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CCHH)	118.2450	0.000	1	118.2450	0.000	1	121.1129	4.097	13	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){2|H<1>}	O(C[5a]C[5a]2)(CH3)	118.9880	0.069	4	118.9880	0.005	4	121.1129	4.097	13	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO){2|H<1>}	O(C[5a]C[5a]2)(CH3)	121.1490	0.000	1	121.1490	0.000	1	121.1129	4.097	13	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CCHH)	122.4290	0.499	2	122.4290	0.249	2	121.1129	4.097	13	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	122.7073	1.093	4	122.7073	1.195	4	121.1129	4.097	13	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CCHH)	123.4350	0.000	1	123.4350	0.000	1	121.1129	4.097	13	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(C[5]C[5]2)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(OC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	O(C[5a]C[5a]2)(CCHH)	119.9125	0.873	2	119.9125	0.763	2	119.9125	0.763	2	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC)	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC){1|H<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){2|H<1>}	O(C[5a]C[5a]N[5a])(CH3)	128.5020	0.000	1	128.5020	0.000	1	128.5020	0.000	1	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC)	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])(CH3)	136.0810	0.000	1	136.0810	0.000	1	136.0810	0.000	1	123.9058	28.522	21	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:4:	3:1:	N[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH)	C[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CH3)	O(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CH3){2|C<3>}	O(C[5a]N[5a,6]C[5a])(H)	134.1660	0.000	1	134.1660	0.000	1	134.1660	0.000	1	134.1660	0.000	1	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH)	O(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|C<4>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH){1|C<4>,1|O<2>}	O(C[5a]C[5a]2)(C[6a]C[6a]2)	127.6255	0.859	2	127.6255	0.738	2	127.6255	0.738	2	127.6255	0.738	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH)	O(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CH3)	122.8290	0.000	1	122.8290	0.000	1	123.8670	2.155	2	120.9953	4.449	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CH)	O(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(OC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCHH)	124.9050	0.000	1	124.9050	0.000	1	123.8670	2.155	2	120.9953	4.449	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:4:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CC[3x6]2O)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CC[3x6]2O){2|H<1>}	O(C[5a]C[5a]2)(CH3)	121.2530	0.000	1	121.2530	0.000	1	120.4986	2.961	8	120.9953	4.449	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:4:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN){2|H<1>}	O(C[5a]C[5a]2)(CCHH)	119.7452	0.717	6	119.7452	0.514	6	120.4986	2.961	8	120.9953	4.449	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:4:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCCO)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCCO){1|H<1>,1|O<2>}	O(C[5a]C[5a]2)(CCHH)	124.2650	0.000	1	124.2650	0.000	1	120.4986	2.961	8	120.9953	4.449	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:2:4:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(SiC3)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	119.2250	0.000	1	119.2250	0.000	1	119.2250	0.000	1	120.9953	4.449	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(H)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(H){4|C<3>}	O(C[5a]C[5a]2)(H)	124.3640	0.000	1	124.3640	0.000	1	121.8017	3.327	4	128.9367	33.912	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH){1|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|C<3>}	O(C[5a]C[5a]2)(H)	121.3175	0.637	2	121.3175	0.406	2	121.8017	3.327	4	128.9367	33.912	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH){1|C<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|H<1>}	O(C[5a]C[5a]2)(H)	120.2080	0.000	1	120.2080	0.000	1	121.8017	3.327	4	128.9367	33.912	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(OH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	O(C[5a]C[5a]N[5a])(H)	133.1390	0.000	1	133.1390	0.000	1	133.1390	0.000	1	128.9367	33.912	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	O(C[5a]C[5a]N[5a])(H)	130.9630	0.000	1	130.9630	0.000	1	132.9930	1.827	6	128.9367	33.912	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	133.0750	0.834	4	133.3990	1.047	5	132.9930	1.827	6	128.9367	33.912	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	134.6950	0.000	1	133.3990	1.047	5	132.9930	1.827	6	128.9367	33.912	11	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]C)(H)	O(C[5a]C[5a,6]C[5a])(CCO)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	O(C[5a]C[5a,6]C[5a])(CCO)	128.3960	0.000	1	128.3960	0.000	1	128.3960	0.000	1	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a,6a]O)(C[5a]N[5a,6a]C)(H)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]O)(C[5a]N[5a,6a]C)(H){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCO)	130.9585	0.648	2	130.9585	0.420	2	130.9585	0.420	2	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H)	O(C[5a]C[5a]2)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	O(C[5a]C[5a]2)(CCO)	130.9690	0.096	2	130.9690	0.009	2	130.9690	0.009	2	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC[6a])	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	O(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	O(C[5a]C[5a]2)(C[6a]C[6a]2)	123.8180	0.000	1	123.8180	0.000	1	123.8180	0.000	1	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]O)(O)	O(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]O)(O){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]C[5a]2)(C[6a]C[6a]2)	122.3670	0.000	1	122.3670	0.000	1	122.3670	0.000	1	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	N[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(OC[6a])	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]O)(Cl)	O(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(OC[6a]){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]O)(Cl){1|B<4>,1|C<3>}	O(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	130.5895	0.969	2	130.5895	0.940	2	130.5895	0.940	2	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	136.6760	0.000	1	136.6760	0.000	1	134.9921	4.464	7	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	135.8200	0.539	3	135.8410	0.196	4	134.9921	4.464	7	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	135.9040	0.000	1	135.8410	0.196	4	134.9921	4.464	7	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]C[5a]N[5a])(COO)	132.4525	2.753	2	132.4525	7.578	2	134.9921	4.464	7	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(OC[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(OC[6a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|Pd<4>,1|C<3>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	119.3110	0.533	4	119.3110	0.284	4	119.3110	0.284	4	129.0902	39.336	20	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]O)(H)	O(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC){1|Br<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]O)(H){1|B<4>,1|C<3>}	O(C[5a]C[5a,6]C[5a])(CH3)	129.6670	0.528	2	129.6670	0.278	2	130.4100	1.795	3	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]O)(H)	O(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]O)(H){1|B<4>,1|N<3>,2|C<3>}	O(C[5a]C[5a,6]C[5a])(CH3)	131.8960	0.000	1	131.8960	0.000	1	130.4100	1.795	3	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6])	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H)	O(C[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6]){1|Br<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)	128.3860	0.061	2	128.4667	0.021	3	128.4667	0.021	3	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6])	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H)	O(C[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)	128.6280	0.000	1	128.4667	0.021	3	128.4667	0.021	3	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(Cl)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){1|Zn<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(Cl){1|Zn<5>,1|N<3>,2|C<3>}	O(C[5a]C[5a]2)(CH3)	131.1600	2.965	4	131.1600	8.791	4	128.7944	19.664	7	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(Cl)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(Cl){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	120.5190	0.000	1	120.5190	0.000	1	128.7944	19.664	7	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(Cl)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){2|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(Cl){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	128.3400	0.000	1	128.3400	0.000	1	128.7944	19.664	7	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Cl)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(Cl)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Cl)(OC){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(Cl){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	128.0620	0.000	1	128.0620	0.000	1	128.7944	19.664	7	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H){1|H<1>,1|N<2>,2|C<3>}	O(C[5a]C[5a]2)(CH3)	130.4952	0.265	4	130.3816	0.317	19	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H){1|H<1>,1|N<3>,2|C<3>}	O(C[5a]C[5a]2)(CH3)	130.3513	0.623	15	130.3816	0.317	19	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|C<3>}	O(C[5a]C[5a]2)(CCHH)	127.4590	0.000	1	127.4590	0.000	1	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<4>}	O(C[5a]C[5a]2)(CCHH)	125.9603	1.181	6	125.9603	1.396	6	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	O(C[5a]C[5a]2)(CH3)	126.8254	0.234	5	126.3720	1.277	6	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<4>}	O(C[5a]C[5a]2)(CH3)	124.1050	0.000	1	126.3720	1.277	6	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|H<1>}	O(C[5a]C[5a]2)(CCHH)	118.3553	0.668	3	118.3553	0.447	3	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	O(C[5a]C[5a]2)(CCHH)	126.1520	0.000	1	126.1520	0.000	1	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	O(C[5a]C[5a]2)(CH3)	126.2600	0.000	1	126.2600	0.000	1	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]O)(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]O)(H){1|C<3>}	O(C[5a]C[5a]2)(CCHH)	124.9730	0.000	1	124.9730	0.000	1	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CCHH)	129.4990	0.369	2	129.4990	0.136	2	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(OC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	O(C[5a]C[5a]2)(CCHH)	126.6990	0.898	2	126.6990	0.806	2	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|Si<4>}	O(C[5a]C[5a]2)(CH3)	125.7830	0.000	1	125.7830	0.000	1	127.6589	11.245	43	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)2(OC)	C[5a](C[5a]C[5a]O)2(O)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)2(OC){2|O<1>}	C[5a](C[5a]C[5a]O)2(O){1|O<1>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	128.6310	0.127	2	128.6310	0.016	2	128.6310	0.016	2	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	129.2520	1.088	2	129.2520	1.183	2	129.2520	1.183	2	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(OC)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(OC){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,3|C<3>}	O(C[5a]C[5a]N[5a])(CCHH)	132.0890	0.000	1	132.0890	0.000	1	132.0890	0.000	1	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	N[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H)	O(C[5a]N[5a,6]C[5a])(CCHH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H){1|B<4>,1|C<3>}	O(C[5a]N[5a,6]C[5a])(CCHH)	128.8210	0.000	1	128.8210	0.000	1	129.7845	0.561	4	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	N[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H)	O(C[5a]N[5a,6]C[5a])(CC[6a]HH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H){1|B<4>,1|C<3>}	O(C[5a]N[5a,6]C[5a])(CC[6a]HH)	129.5770	0.000	1	129.5770	0.000	1	129.7845	0.561	4	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	N[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H)	O(C[5a]N[5a,6]C[5a])(CH3)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H){1|B<4>,1|C<3>}	O(C[5a]N[5a,6]C[5a])(CH3)	130.3700	0.165	2	130.3700	0.027	2	129.7845	0.561	4	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|Zn<4>,1|C<3>}	O(C[5a]C[5a]N[5a])(CH3)	129.3715	0.107	2	129.3715	0.011	2	129.3715	0.011	2	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OS)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OS){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	O(C[5a]C[5a]N[5a])(SC[6a]OO)	131.1220	0.000	1	131.1220	0.000	1	131.1220	0.000	1	128.2997	9.927	68	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(H)	125.9550	2.683	2	125.9550	7.197	2	122.4470	8.974	6	126.1905	28.718	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH){1|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OH){1|C<3>}	O(C[5a]C[5a]2)(H)	120.6930	0.502	4	120.6930	0.252	4	122.4470	8.974	6	126.1905	28.718	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OH)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OH){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	O(C[5a]C[5a]2)(H)	127.6960	0.000	1	127.6960	0.000	1	127.0855	0.745	2	126.1905	28.718	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](C[5a]C[6a]N[5a])2(OH)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]N[5a])2(OH){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	O(C[5a]C[5a]2)(H)	126.4750	0.000	1	126.4750	0.000	1	127.0855	0.745	2	126.1905	28.718	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(O[5a]C[5a])	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	O(C[5a]C[5a]2)(H)	123.9110	0.000	1	123.9110	0.000	1	123.9110	0.000	1	126.1905	28.718	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(OH){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|C<4>}	O(C[5a]C[5a]N[5a])(H)	134.6355	0.196	2	134.6355	0.038	2	134.6355	0.038	2	126.1905	28.718	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:1:	N[5a,6]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:H-1:	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(OH)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]O)(CN)	O(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(OH){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]O)(CN){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a,6]C[5a])(H)	132.2510	0.000	1	132.2510	0.000	1	132.2510	0.000	1	126.1905	28.718	12	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC[6a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a]2)(C[6a]C[6a]2)	121.1660	0.000	1	121.1660	0.000	1	121.1660	0.000	1	125.1757	4.679	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OC)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OC){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	O(C[5a]C[5a]2)(CC[6a]O)	126.3390	0.000	1	126.3390	0.000	1	126.4527	0.248	3	125.1757	4.679	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])2(OC)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]C[5a]2)(CCO)	C[5a](C[5a]C[6a]N[5a])2(OC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	O(C[5a]C[5a]2)(CCO)	126.5095	0.691	2	126.5095	0.477	2	126.4527	0.248	3	125.1757	4.679	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(OH)	O(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|C<4>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(OH){1|C<4>}	O(C[5a]C[5a]2)(C[6a]C[6a]2)	125.2650	1.383	2	125.2650	1.913	2	125.2650	1.913	2	125.1757	4.679	6	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(CN)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(CN){1|C<3>,1|H<1>,1|S<2>}	O(C[5a]C[5a]2)(CCHH)	118.7923	0.379	3	118.7923	0.143	3	122.1245	26.487	8	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(CN)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(CN){1|C<3>,1|H<1>,1|S<2>}	O(C[5a]C[5a]2)(CH3)	117.8655	0.467	2	117.8655	0.218	2	122.1245	26.487	8	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(CN)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(OC){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(CN){1|C<3>}	O(C[5a]C[5a]2)(CH3)	127.9400	0.000	1	127.9400	0.000	1	122.1245	26.487	8	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CN)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(OC){3|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CN){1|C<3>}	O(C[5a]C[5a]2)(CCHH)	128.4740	0.931	2	128.4740	0.866	2	122.1245	26.487	8	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	129.2230	0.000	1	128.6360	0.353	3	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC){1|Pd<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|Pd<4>,1|C<3>}	O(C[5a]C[5a]2)(CH3)	128.3425	0.435	2	128.6360	0.353	3	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC){1|H<1>,1|N<3>,2|C<3>}	O(C[5a]C[5a]2)(CH3)	130.0160	0.000	1	131.0117	1.117	3	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC){1|Pd<4>,1|N<3>,2|C<3>}	O(C[5a]C[5a]2)(CH3)	131.5095	0.865	2	131.0117	1.117	3	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	129.3894	2.501	12	129.3894	6.257	12	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]O)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]O)(OC){1|H<1>,1|N<2>,2|C<3>}	O(C[5a]C[5a]2)(CH3)	127.1380	0.000	1	127.1380	0.000	1	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(OC)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]O)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]O)(OC){1|C<3>,1|O<2>,2|H<1>}	O(C[5a]C[5a]2)(CH3)	123.4885	1.251	2	123.4885	1.565	2	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(OC){1|C<3>}	O(C[5a]C[5a]2)(CH3)	123.7645	1.679	2	123.7645	2.820	2	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	O(C[5a]C[5a]2)(CCHH)	124.0177	0.108	3	124.0177	0.012	3	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|C<3>}	O(C[5a]C[5a]2)(CH3)	123.7405	1.187	4	123.7405	1.409	4	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC){1|C<4>}	O(C[5a]C[5a]2)(CCHH)	121.7350	0.000	1	121.7350	0.000	1	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC){1|C<4>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(OC){1|H<1>}	O(C[5a]C[5a]2)(CCHH)	118.3500	0.000	1	118.3500	0.000	1	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC){1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC){1|H<1>}	O(C[5a]C[5a]2)(CCHH)	117.6788	0.649	4	117.6788	0.422	4	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)2(OC)	C[5a](C[5a]C[5a]O)2(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)2(OC){2|O<1>}	C[5a](C[5a]C[5a]O)2(OC){2|O<1>}	O(C[5a]C[5a]2)(CH3)	120.2050	0.277	2	120.2050	0.077	2	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]O)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]O)(OC){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	130.8970	0.000	1	130.8970	0.000	1	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]O)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(OC)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]O)(OC){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(OC){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	128.9910	3.352	2	128.9910	11.234	2	125.8625	21.127	41	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(OC){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|H<1>,2|C<2>,2|C<3>}	O(C[5a]C[5a]2)(CH3)	118.6920	0.000	1	118.6920	0.000	1	119.5300	0.380	4	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	O(C[5a]C[5a]2)(CCHH)	119.6970	0.000	1	119.6295	0.009	2	119.5300	0.380	4	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a]2)(CCHH)	119.5620	0.000	1	119.6295	0.009	2	119.5300	0.380	4	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]O)(S[5a]C[5a])	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|B<4>,2|C<3>,3|H<1>}	O(C[5a]C[5a]2)(CH3)	120.1690	0.000	1	120.1690	0.000	1	119.5300	0.380	4	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(OC){3|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	O(C[5a]C[5a]2)(CCHH)	119.6245	0.878	2	119.6245	0.770	2	119.6245	0.770	2	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:2:	3:4:	N[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]S)(OC)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]O)(SS)	O(C[5a]N[5a,6a]C[5a])(CCHH)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]S)(OC){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]O)(SS){2|C<3>}	O(C[5a]N[5a,6a]C[5a])(CCHH)	133.7830	0.000	1	133.7830	0.000	1	133.7830	0.000	1	124.7949	25.115	56	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O){1|C<3>}	O(C[5a]C[5a]2)(H)	128.0820	0.000	1	128.0820	0.000	1	128.0820	0.000	1	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a]C[6a]N[5a])2(OH)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]H)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]N[5a])2(OH){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a]2)(H)	126.7710	0.000	1	126.7710	0.000	1	126.7710	0.000	1	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OH)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OH){2|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(C[5a]C[5a]2)(H)	127.1360	0.000	1	127.1360	0.000	1	126.8670	2.597	3	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(H)	126.7325	2.255	2	126.7325	5.085	2	126.8670	2.597	3	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:H-1:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OH)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(C[5]C[5]2)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OH){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(C[5]C[5]2){1|C<3>,2|C<4>,3|H<1>}	O(C[5a]C[5a]2)(H)	124.3400	0.000	1	124.3400	0.000	1	124.3400	0.000	1	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO){1|H<1>,3|C<3>}	O(C[5a]C[5a]2)(H)	127.2720	0.000	1	127.2720	0.000	1	127.2720	0.000	1	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH){3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[6a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,5|C<3>}	O(C[5a]C[5a]N[5a])(H)	131.3600	0.000	1	131.3600	0.000	1	132.5827	1.140	3	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	O(C[5a]C[5a]N[5a])(H)	133.1940	0.194	2	133.1940	0.038	2	132.5827	1.140	3	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O){1|O<2>,2|C<3>}	O(C[5a]C[5a]N[5a])(H)	132.2040	0.000	1	132.2040	0.000	1	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[6a]N){1|S<2>,2|C<3>}	O(C[5a]C[5a]N[5a])(H)	132.6510	0.000	1	132.6510	0.000	1	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O){3|C<3>}	O(C[5a]C[5a]N[5a])(H)	131.2050	0.000	1	131.2050	0.000	1	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[6a]N){3|C<3>}	O(C[5a]C[5a]N[5a])(H)	133.3494	0.687	5	133.3494	0.472	5	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	126.7816	0.410	8	126.7816	0.168	8	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	130.9340	0.000	1	130.9340	0.000	1	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]H){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	132.7070	0.000	1	132.7070	0.000	1	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]C){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	131.4875	0.589	2	131.4875	0.347	2	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]N){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	132.9680	1.622	2	132.9680	2.631	2	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	127.8276	0.489	8	127.8276	0.239	8	129.7411	7.793	30	129.4262	8.342	40	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(OC)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(OC){1|Ni<4>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]O){1|H<1>,4|C<3>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	122.3630	0.501	4	122.3630	0.251	4	122.3630	0.251	4	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]O)	122.8285	1.415	2	122.8285	2.002	2	122.8285	2.002	2	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCO)	124.3730	0.000	1	124.3730	0.000	1	124.3730	0.000	1	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])2(OC)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]H)	O(C[5a]C[5a]2)(CCO)	C[5a](C[5a]C[6a]N[5a])2(OC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	O(C[5a]C[5a]2)(CCO)	124.7080	0.803	2	124.7080	0.645	2	124.7080	0.645	2	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OC)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(C[5]C[5]2)	O(C[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(OC){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(C[5]C[5]2){1|C<3>,2|C<4>,3|H<1>}	O(C[5a]C[5a]2)(CC[6a]O)	125.7770	0.000	1	125.7770	0.000	1	125.7770	0.000	1	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a]){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<4>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	130.6109	1.125	8	130.6109	1.266	8	130.4062	1.403	12	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a]){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<4>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	130.3467	1.433	3	130.3467	2.053	3	130.4062	1.403	12	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a]){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<4>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	128.9480	0.000	1	128.9480	0.000	1	130.4062	1.403	12	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])(CCH)	132.4550	0.515	2	132.4550	0.265	2	132.4550	0.265	2	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	131.7940	0.000	1	131.7940	0.000	1	131.7940	0.000	1	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a]){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	131.4232	0.926	5	131.4232	0.857	5	131.6564	2.834	11	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a]){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHN){1|C<3>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	129.1930	0.450	2	129.1930	0.202	2	131.6564	2.834	11	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a]){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<3>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	133.1795	1.003	4	133.1795	1.007	4	131.6564	2.834	11	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(OC[6a])	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(OC[6a]){1|C<4>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]C)(C[5a]N[5a]O){1|N<2>,2|C<3>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	128.5135	0.448	2	128.5135	0.200	2	128.5135	0.200	2	128.9869	13.572	38	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(CC[6a]O)	O(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(OC){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(CC[6a]O){1|N<2>,3|C<3>}	O(C[5a]C[5a,6a]C[5a])(CH3)	127.8320	0.000	1	127.8320	0.000	1	127.8320	0.000	1	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO)	O(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCHH)	123.1288	0.590	6	123.1288	0.348	6	123.1288	0.348	6	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(OC)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]N)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(OC){1|N<3>,5|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	124.7210	0.000	1	124.7210	0.000	1	124.7210	0.000	1	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Cl)(OC)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Cl)(OC){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H){1|Cl<1>,1|O<2>,3|C<3>}	O(C[5a]C[5a]2)(CH3)	125.0620	0.000	1	125.0620	0.000	1	122.9140	9.228	2	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]O)(OC)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]O)(OC){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H){2|O<2>,3|C<3>}	O(C[5a]C[5a]2)(CH3)	120.7660	0.000	1	120.7660	0.000	1	122.9140	9.228	2	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:Si-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OSi)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO)	O(C[5a]C[5a]2)(SiC3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OSi){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO){2|C<3>,2|C<4>}	O(C[5a]C[5a]2)(SiC3)	126.2640	0.000	1	126.2640	0.000	1	126.2640	0.000	1	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(OC){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(NOO){1|Cu<4>,1|C<3>}	O(C[5a]C[5a]2)(CCHH)	125.3510	0.000	1	125.3510	0.000	1	125.3510	0.000	1	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(N[5a]C[5a]H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(N[5a]C[5a]H){1|H<1>,2|O<2>,3|C<3>}	O(C[5a]C[5a]2)(CH3)	123.5590	0.000	1	123.5590	0.000	1	123.5590	0.000	1	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	O(C[5a]C[5a]2)(CCHH)	121.7480	0.485	2	121.7480	0.235	2	121.7480	0.235	2	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O){2|C<4>}	O(C[5a]C[5a]2)(CH3)	129.2910	0.000	1	129.2910	0.000	1	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){2|C<4>}	O(C[5a]C[5a]2)(CH3)	126.6050	0.000	1	126.8305	0.102	2	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC){2|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	127.0560	0.000	1	126.8305	0.102	2	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|C<2>}	O(C[5a]C[5a]2)(CH3)	132.5070	0.000	1	128.6760	29.353	2	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){2|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	124.8450	0.000	1	128.6760	29.353	2	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	119.3820	0.000	2	119.3820	0.000	2	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	119.4304	0.670	7	119.4304	0.449	7	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	120.9123	0.504	10	120.9123	0.254	10	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	120.5580	0.000	1	120.5580	0.000	1	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	121.6942	2.053	4	121.6942	4.216	4	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	123.7338	2.637	8	123.7338	6.952	8	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	122.3250	0.000	1	122.3250	0.000	1	122.2035	10.311	38	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(OC)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]O)	O(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(OC){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]O){1|H<1>,1|N<3>,3|C<3>}	O(C[5a]C[5a]2)(CCHH)	128.6140	0.000	1	128.6140	0.000	1	126.3357	4.292	3	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Pd)(C[5a]C[5a]O)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(OC){1|Pd<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Pd)(C[5a]C[5a]O){2|O<2>,3|C<3>}	O(C[5a]C[5a]2)(CH3)	125.1965	0.893	2	125.1965	0.798	2	126.3357	4.292	3	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]O)(OC)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]O)(N[5a]C[5a]H)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]O)(OC){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]O)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|O<2>,2|H<1>}	O(C[5a]C[5a]2)(CH3)	123.5255	3.154	2	123.5255	9.950	2	123.5255	9.950	2	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CCH)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(OC){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CCH){1|Cl<1>,1|C<3>}	O(C[5a]C[5a]2)(CH3)	121.6167	2.311	4	121.6167	5.341	4	121.1623	3.908	6	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(CCH)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(OC){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(CCH){1|C<3>,1|O<2>}	O(C[5a]C[5a]2)(CH3)	120.2535	1.019	2	120.2535	1.038	2	121.1623	3.908	6	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	O(C[5a]C[5a]N[5a])(CCHH)	134.5690	2.246	2	134.5690	5.043	2	132.4400	7.893	4	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	O(C[5a]C[5a]N[5a])(CC[6a]2N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	O(C[5a]C[5a]N[5a])(CC[6a]2N[5a])	130.3110	0.710	2	130.3110	0.504	2	132.4400	7.893	4	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])(CCHH)	131.4294	0.652	10	131.4294	0.425	10	131.4294	0.425	10	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C)	O(C[5a]C[5a]N[5a])(CC[5]HH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5]C){1|C<3>}	O(C[5a]C[5a]N[5a])(CC[5]HH)	131.2480	0.000	1	131.2480	0.000	1	131.2480	0.000	1	124.4037	20.026	79	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OH)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(CH3)	O(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OH){2|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(H)	124.2750	0.000	1	124.2750	0.000	1	124.2750	0.000	1	128.7035	39.223	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OH)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|C<4>,2|C<3>}	O(C[5a]C[5a]N[5a])(H)	133.1320	0.000	1	133.1320	0.000	1	133.1320	0.000	1	128.7035	39.223	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH)	O(C[5a]C[5a,6a]C[5a])(CCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(OC){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	O(C[5a]C[5a,6a]C[5a])(CCO)	131.9280	0.000	1	131.9280	0.000	1	131.9280	0.000	1	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3)	O(C[5a]C[5a]2)(CCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CCO)	119.5880	0.071	2	119.5880	0.005	2	119.5880	0.005	2	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CCHH)	O(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CCHH){1|C<3>,1|O<1>}	O(C[5a]C[5a]2)(C[6a]C[6a]2)	127.0870	0.000	1	127.0870	0.000	1	126.5010	0.687	2	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a])	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CHHO)	O(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OC[6a]){1|H<1>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CHHO){1|O<2>}	O(C[5a]C[5a]2)(C[6a]C[6a]2)	125.9150	0.000	1	125.9150	0.000	1	126.5010	0.687	2	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|C<4>,2|C<3>}	O(C[5a]C[5a]N[5a])(COO)	128.3210	0.000	2	128.3210	0.000	2	128.2390	0.009	4	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH){1|C<4>}	O(C[5a]C[5a]N[5a])(COO)	128.1570	0.000	2	128.1570	0.000	2	128.2390	0.009	4	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH){1|C<3>}	O(C[5a]C[5a]N[5a])(CCO)	130.1610	0.000	1	130.1610	0.000	1	129.4085	1.372	6	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	O(C[5a]C[5a]N[5a])(CCO)	128.3130	0.000	1	128.3130	0.000	1	129.4085	1.372	6	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	O(C[5a]C[5a]N[5a])(CC[6a]C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]C)	130.9420	0.000	1	130.9420	0.000	1	129.4085	1.372	6	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	128.4015	0.185	2	128.4015	0.034	2	129.4085	1.372	6	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN){1|C<3>}	O(C[5a]C[5a]N[5a])(CCO)	130.2320	0.000	1	130.2320	0.000	1	129.4085	1.372	6	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[5]C[5]2N)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC){1|C<4>,1|N<3>,4|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[5]C[5]2N){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>}	O(C[5a]C[5a]N[5a])(CCO)	129.7160	0.318	2	129.7160	0.101	2	129.7160	0.101	2	127.8203	11.662	17	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(CH3)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	123.4925	1.686	2	123.4925	2.844	2	123.8337	1.771	3	126.9260	14.262	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(CH3)	O(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OC){2|H<1>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	O(C[5a]C[5a]2)(CH3)	124.5160	0.000	1	124.5160	0.000	1	123.8337	1.771	3	126.9260	14.262	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:Si-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OSi)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(CCHH)	O(C[5a]C[5a]2)(SiC3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(OSi){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(CCHH){2|C<3>}	O(C[5a]C[5a]2)(SiC3)	125.0145	0.339	2	125.0145	0.115	2	125.0145	0.115	2	126.9260	14.262	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]N)(OC)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]N)(OC){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|N<3>,2|C<3>}	O(C[5a]C[5a]N[5a])(CH3)	130.4830	0.000	1	130.4830	0.000	1	130.4830	0.000	1	126.9260	14.262	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	O(C[5a]C[5a]N[5a])(CCHH)	132.6970	0.000	1	132.6970	0.000	1	132.6970	0.000	1	126.9260	14.262	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	3:3:4:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OS){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	O(C[5a]C[5a]N[5a])(SC[6a]OO)	130.6980	0.000	1	130.6980	0.000	1	130.6980	0.000	1	126.9260	14.262	8	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	4:3:3:	3:1:	N[5a]-3:C[5a]-3:O-2:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	O(C[5a]C[5a]N[5a])(H)	132.3310	2.786	2	132.3310	7.762	2	132.3310	7.762	2	132.3310	7.762	2	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	4:3:3:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC[6a])	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|N<2>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	129.6495	0.047	2	129.6495	0.002	2	129.6495	0.002	2	129.3007	0.366	3	126.5406	20.745	549	126.2492	20.484	622
727	727	893	0:SP2_SP2_SP2	C[5a]	C[5a]	O	3:3:2:	4:3:3:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(OC)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(OC){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(C[5a]C[5a]N[5a])(CCO)	128.6030	0.000	1	128.6030	0.000	1	128.6030	0.000	1	129.3007	0.366	3	126.5406	20.745	549	126.2492	20.484	622
727	727	894	5:SP2_SP2_SPD6	C[5,6a]	C[5,6a]	P[3x5]	6:3:3:	3:3:3:	3:3:3:2:2:2:	P[3x5]-6:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:O[5]-2:	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[3x5]C[6a])(C[6a]C[6a]H)(C[5]O[5]O)	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3	C[5,6a](P[3x5]C[5,6a]2O[5]3)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a]P[3x5]C[6a])(C[6a]C[6a]H)(C[5]O[5]O){2|H<1>,2|O<2>,3|C<3>}	P[3x5](C[5,6a]C[5,6a]C[6a])3(O[5]C[5])3{3|H<1>,3|O<1>,6|C<3>}	112.0205	1.635	6	112.0205	2.672	6	112.0205	2.672	6	112.0205	2.672	6	112.0205	2.672	6	113.4196	4.113	11
727	727	894	5:SP2_SP2_SPD6	C[5,6a]	C[5,6a]	P[5,5]	6:3:3:	3:3:4:	3:3:2:2:1:1:	P[5,5]-6:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:H-1:H-1:	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2	C[5,6a](P[5,5]C[5,6a]O[5]2HH)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|O<2>,2|C<3>,4|H<1>}	P[5,5](C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2(H)2{2|H<1>,4|C<3>,4|C<4>}	115.0986	0.694	5	115.0986	0.481	5	115.0986	0.481	5	115.0986	0.481	5	115.0986	0.481	5	113.4196	4.113	11
727	727	897	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[4,4,5]	3:3:3:	3:4:3:	6:6:3:	O[4,4,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	In[3x4,5,5]-6:In[3x4,5]-6:C[5,6a]-3:	C[5,6a](O[4,4,5]In[3x4,5,5]In[3x4,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]O[4,4,5]C[6a])(P[5]In[3x4,5]C[6a]2)(C[6a]C[6a]H)	O[4,4,5](In[3x4,5,5]O[4,4,5]2P[5]2Cl)(In[3x4,5]O[4,4,5]2P[5]Cl2)(C[5,6a]C[5,6a]C[6a])	C[5,6a](O[4,4,5]In[3x4,5,5]In[3x4,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){3|Cl<1>,2|H<1>,2|O<3>,2|P<4>,3|C<3>}	C[5,6a](C[5,6a]O[4,4,5]C[6a])(P[5]In[3x4,5]C[6a]2)(C[6a]C[6a]H){1|In<6>,2|Cl<1>,2|H<1>,2|O<3>,5|C<3>}	O[4,4,5](In[3x4,5,5]O[4,4,5]2P[5]2Cl)(In[3x4,5]O[4,4,5]2P[5]Cl2)(C[5,6a]C[5,6a]C[6a]){12|C<3>,1|H<1>}	123.4690	0.000	1	123.4690	0.000	1	123.4690	0.000	1	123.4690	0.000	1	122.2877	1.121	3	119.4593	12.013	7
727	727	897	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[4,4,5]	3:3:3:	4:3:3:	6:6:3:	O[4,4,5]-3:C[5,6a]-3:C[6a]-3:	P[5]-4:C[5,6a]-3:C[6a]-3:	In[3x4,5,5]-6:In[3x4,5]-6:C[5,6a]-3:	C[5,6a](O[4,4,5]In[3x4,5,5]In[3x4,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	C[5,6a](P[5]In[3x4,5,5]C[6a]2)(C[5,6a]O[4,4,5]C[6a])(C[6a]C[6a]H)	O[4,4,5](In[3x4,5,5]O[4,4,5]2P[5]2Cl)(In[3x4,5]O[4,4,5]2P[5]Cl2)(C[5,6a]C[5,6a]C[6a])	C[5,6a](O[4,4,5]In[3x4,5,5]In[3x4,5])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){3|Cl<1>,2|H<1>,2|O<3>,2|P<4>,3|C<3>}	C[5,6a](P[5]In[3x4,5,5]C[6a]2)(C[5,6a]O[4,4,5]C[6a])(C[6a]C[6a]H){1|Cl<1>,1|In<6>,1|P<4>,2|H<1>,2|O<3>,5|C<3>}	O[4,4,5](In[3x4,5,5]O[4,4,5]2P[5]2Cl)(In[3x4,5]O[4,4,5]2P[5]Cl2)(C[5,6a]C[5,6a]C[6a]){12|C<3>,1|H<1>}	121.6970	0.386	2	121.6970	0.149	2	121.6970	0.149	2	121.6970	0.149	2	122.2877	1.121	3	119.4593	12.013	7
727	727	897	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[4,5]	3:3:3:	3:2:3:	6:3:4:	O[4,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:O[5]-2:C[6a]-3:	In[4,5,5]-6:C[5,6a]-3:In[4]-4:	C[5,6a](O[4,5]In[4,5,5]In[4])(C[5,6a]C[6a]O[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]O[4,5]C[6a])(O[5]In[4,5,5])(C[6a]C[6a]C)	O[4,5](In[4,5,5]O[4,5]O[5]4)(C[5,6a]C[5,6a]C[6a])(In[4]O[4,5]II)	C[5,6a](O[4,5]In[4,5,5]In[4])(C[5,6a]C[6a]O[5])(C[6a]C[6a]C){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|I<1>,3|O<3>}	C[5,6a](C[5,6a]O[4,5]C[6a])(O[5]In[4,5,5])(C[6a]C[6a]C){1|In<4>,1|C<3>,1|C<4>,1|H<1>,1|O<2>,3|O<3>}	O[4,5](In[4,5,5]O[4,5]O[5]4)(C[5,6a]C[5,6a]C[6a])(In[4]O[4,5]II){4|C<3>,5|C<4>}	115.1670	0.000	1	115.1670	0.000	1	115.1670	0.000	1	115.1670	0.000	1	117.3380	9.280	4	119.4593	12.013	7
727	727	897	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[4,5]	3:3:3:	3:3:3:	3:4:4:	C[5,6a]-3:O[4,5]-3:C[6a]-3:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:In[4,5]-4:In[4,5]-4:	C[5,6a](C[5,6a]C[6a]N[5])(O[4,5]In[4,5]2)(C[6a]C[6a]C)	C[5,6a](C[5,6a]O[4,5]C[6a])(N[5]In[4,5]C[6a])(C[6a]C[6a]H)	O[4,5](C[5,6a]C[5,6a]C[6a])(In[4,5]O[4,5]N[5]C)2	C[5,6a](C[5,6a]C[6a]N[5])(O[4,5]In[4,5]2)(C[6a]C[6a]C){1|N<3>,1|O<3>,2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]O[4,5]C[6a])(N[5]In[4,5]C[6a])(C[6a]C[6a]H){1|In<4>,1|O<3>,3|C<3>,3|C<4>}	O[4,5](C[5,6a]C[5,6a]C[6a])(In[4,5]O[4,5]N[5]C)2{1|C<4>,6|C<3>}	116.1715	0.344	2	116.1715	0.119	2	116.1715	0.119	2	116.1715	0.119	2	117.3380	9.280	4	119.4593	12.013	7
727	727	897	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[4,5]	3:3:3:	3:4:3:	6:6:3:	C[5,6a]-3:O[4,5]-3:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	In[4,5]-6:In[4,5]-6:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a]P[5])(O[4,5]In[4,5]2)(C[6a]C[6a]H)	C[5,6a](C[5,6a]O[4,5]C[6a])(P[5]In[4,5]C[6a]2)(C[6a]C[6a]H)	O[4,5](In[4,5]O[4,5]P[5]Cl2O)2(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[6a]P[5])(O[4,5]In[4,5]2)(C[6a]C[6a]H){4|Cl<1>,1|O<3>,1|P<4>,2|H<1>,2|O<2>,3|C<3>}	C[5,6a](C[5,6a]O[4,5]C[6a])(P[5]In[4,5]C[6a]2)(C[6a]C[6a]H){1|In<6>,2|Cl<1>,1|C<4>,1|H<1>,1|O<2>,1|O<3>,5|C<3>}	O[4,5](In[4,5]O[4,5]P[5]Cl2O)2(C[5,6a]C[5,6a]C[6a]){1|H<1>,8|C<3>}	121.8420	0.000	1	121.8420	0.000	1	121.8420	0.000	1	121.8420	0.000	1	117.3380	9.280	4	119.4593	12.013	7
727	727	899	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	C	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:C-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C){1|B<4>,1|C<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])	128.5420	1.474	2	128.5420	2.172	2	129.1165	1.282	4	129.1165	1.282	4	129.1165	1.282	4	127.7686	3.419	14
727	727	899	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	C	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:C-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(C)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	C(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(C){1|B<4>,1|C<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<1>,1|I<1>,1|N<3>,2|F<1>,3|C<3>}	C(C[5a]C[5a,6]C[5a])	129.6910	0.594	2	129.6910	0.353	2	129.1165	1.282	4	129.1165	1.282	4	129.1165	1.282	4	127.7686	3.419	14
727	727	899	0:SP2_SP-NON_SP2	C[5a]	C[5a]	C	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:C-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C){3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	C(C[5a]C[5a]2)	127.7330	0.000	1	127.7330	0.000	1	127.7330	0.000	1	127.7330	0.000	1	127.2295	3.381	10	127.7686	3.419	14
727	727	899	0:SP2_SP-NON_SP2	C[5a]	C[5a]	C	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:C-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C){1|B<4>,1|C<1>,2|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]C[5a,6]C[5a])	125.4755	1.372	2	125.4755	1.884	2	125.4755	1.884	2	127.2156	4.288	8	127.2295	3.381	10	127.7686	3.419	14
727	727	899	0:SP2_SP-NON_SP2	C[5a]	C[5a]	C	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:C-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(C)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I)	C(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(C){1|B<4>,1|C<1>,2|C<3>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I){1|B<4>,1|C<3>}	C(C[5a]C[5a,6]C[5a])	125.4375	0.192	2	125.4375	0.037	2	125.4375	0.037	2	127.2156	4.288	8	127.2295	3.381	10	127.7686	3.419	14
727	727	899	0:SP2_SP-NON_SP2	C[5a]	C[5a]	C	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:C-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C){1|C<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])	128.5285	1.552	2	128.5285	2.409	2	128.5285	2.409	2	127.2156	4.288	8	127.2295	3.381	10	127.7686	3.419	14
727	727	899	0:SP2_SP-NON_SP2	C[5a]	C[5a]	C	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:C-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(C)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I)	C(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(C){1|C<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I){1|B<4>,1|C<3>}	C(C[5a]N[5a,6]C[5a])	129.4210	0.368	2	129.4210	0.135	2	129.4210	0.135	2	127.2156	4.288	8	127.2295	3.381	10	127.7686	3.419	14
727	727	899	0:SP2_SP-NON_SP2	C[5a]	C[5a]	C	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:C-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	C(C[5a]C[5a]2)	126.8370	0.000	1	126.8370	0.000	1	126.8370	0.000	1	126.8370	0.000	1	127.2295	3.381	10	127.7686	3.419	14
727	727	901	0:SP2_SP1_SP2	C[5,5,6a]	C[3x5,6a,6a]	N	3:3:1:	3:3:3:	3:	C[5,5,5a,6a,6a]-3:C[3x5,6a,6a]-3:N-1:	C[5,5,5a,6a,6a]-3:C[5,5,6a]-3:C[5,5,6a]-3:	C[5,5,6a]-3:	C[5,5,6a](C[5,5,5a,6a,6a]C[5,5,5a,6a,6a]C[5,5a,6a])(C[3x5,6a,6a]C[5,5,5a,6a,6a]C[5,5,6a])(N)	C[3x5,6a,6a](C[5,5,5a,6a,6a]C[5,5a,6a]2)(C[5,5,6a]C[5,5,5a,6a,6a]N)2	N(C[5,5,6a]C[5,5,5a,6a,6a]C[3x5,6a,6a])	C[5,5,6a](C[5,5,5a,6a,6a]C[5,5,5a,6a,6a]C[5,5a,6a])(C[3x5,6a,6a]C[5,5,5a,6a,6a]C[5,5,6a])(N){1|C<3>,2|N<1>}	C[3x5,6a,6a](C[5,5,5a,6a,6a]C[5,5a,6a]2)(C[5,5,6a]C[5,5,5a,6a,6a]N)2{2|N<1>}	N(C[5,5,6a]C[5,5,5a,6a,6a]C[3x5,6a,6a])	160.1370	0.000	1	160.1370	0.000	1	160.1370	0.000	1	160.1370	0.000	1	160.1370	0.000	1	146.7780	262.308	8
727	727	901	0:SP2_SP1_SP2	C[5,5,6a]	C[5,5,5a,6a,6a]	N	3:3:1:	3:3:3:	3:	C[5,5,5a,6a,6a]-3:C[3x5,6a,6a]-3:N-1:	C[5,5,5a,6a,6a]-3:C[5,5a,6a]-3:C[5,5,6a]-3:	C[5,5,6a]-3:	C[5,5,6a](C[5,5,5a,6a,6a]C[5,5,5a,6a,6a]C[5,5a,6a])(C[3x5,6a,6a]C[5,5,5a,6a,6a]C[5,5,6a])(N)	C[5,5,5a,6a,6a](C[5,5,5a,6a,6a]C[5,5a,6a]C[5,5,6a])(C[5,5a,6a]C[5,5,5a,6a,6a]N)(C[5,5,6a]C[3x5,6a,6a]N)	N(C[5,5,6a]C[5,5,5a,6a,6a]C[3x5,6a,6a])	C[5,5,6a](C[5,5,5a,6a,6a]C[5,5,5a,6a,6a]C[5,5a,6a])(C[3x5,6a,6a]C[5,5,5a,6a,6a]C[5,5,6a])(N){1|C<3>,2|N<1>}	C[5,5,5a,6a,6a](C[5,5,5a,6a,6a]C[5,5a,6a]C[5,5,6a])(C[5,5a,6a]C[5,5,5a,6a,6a]N)(C[5,5,6a]C[3x5,6a,6a]N){2|N<1>}	N(C[5,5,6a]C[5,5,5a,6a,6a]C[3x5,6a,6a])	163.1590	0.000	1	163.1590	0.000	1	163.1590	0.000	1	163.1590	0.000	1	163.1590	0.000	1	146.7780	262.308	8
727	727	901	0:SP2_SP1_SP2	C[5,5a,6a]	C[5,5,5a,6a,6a]	N	3:3:1:	3:3:3:	3:	C[5,5,5a,6a,6a]-3:C[5,5,5a,6a,6a]-3:N-1:	C[5,5,5a,6a,6a]-3:C[5,5a,6a]-3:C[5,5,6a]-3:	C[5,5a,6a]-3:	C[5,5a,6a](C[5,5,5a,6a,6a]C[5,5,5a,6a,6a]C[5,5,6a])(C[5,5,5a,6a,6a]C[3x5,6a,6a]C[5,5a,6a])(N)	C[5,5,5a,6a,6a](C[5,5,5a,6a,6a]C[5,5a,6a]C[5,5,6a])(C[5,5a,6a]C[5,5,5a,6a,6a]N)(C[5,5,6a]C[3x5,6a,6a]N)	N(C[5,5a,6a]C[5,5,5a,6a,6a]2)	C[5,5a,6a](C[5,5,5a,6a,6a]C[5,5,5a,6a,6a]C[5,5,6a])(C[5,5,5a,6a,6a]C[3x5,6a,6a]C[5,5a,6a])(N){1|C<3>,2|N<1>}	C[5,5,5a,6a,6a](C[5,5,5a,6a,6a]C[5,5a,6a]C[5,5,6a])(C[5,5a,6a]C[5,5,5a,6a,6a]N)(C[5,5,6a]C[3x5,6a,6a]N){2|N<1>}	N(C[5,5a,6a]C[5,5,5a,6a,6a]2)	164.2310	0.000	1	164.2310	0.000	1	164.2310	0.000	1	161.9795	10.139	2	161.9795	10.139	2	146.7780	262.308	8
727	727	901	0:SP2_SP1_SP2	C[5,5a,6a]	C[5,5,5a,6a,6a]	N	3:3:1:	3:3:3:	3:	C[5,5,5a,6a,6a]-3:C[5,5,5a,6a,6a]-3:N-1:	C[5,5a,6a]-3:C[5,5a,6a]-3:C[3x5,6a,6a]-3:	C[5,5a,6a]-3:	C[5,5a,6a](C[5,5,5a,6a,6a]C[5,5,5a,6a,6a]C[5,5,6a])(C[5,5,5a,6a,6a]C[3x5,6a,6a]C[5,5a,6a])(N)	C[5,5,5a,6a,6a](C[5,5a,6a]C[5,5,5a,6a,6a]N)2(C[3x5,6a,6a]C[5,5,6a]2)	N(C[5,5a,6a]C[5,5,5a,6a,6a]2)	C[5,5a,6a](C[5,5,5a,6a,6a]C[5,5,5a,6a,6a]C[5,5,6a])(C[5,5,5a,6a,6a]C[3x5,6a,6a]C[5,5a,6a])(N){1|C<3>,2|N<1>}	C[5,5,5a,6a,6a](C[5,5a,6a]C[5,5,5a,6a,6a]N)2(C[3x5,6a,6a]C[5,5,6a]2){2|N<1>}	N(C[5,5a,6a]C[5,5,5a,6a,6a]2)	159.7280	0.000	1	159.7280	0.000	1	159.7280	0.000	1	161.9795	10.139	2	161.9795	10.139	2	146.7780	262.308	8
727	727	901	0:SP2_SP1_SP2	C[5a]	C[5a]	N	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:N-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CC[6a]O)	N(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(N){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CC[6a]O){1|H<1>,2|C<3>}	N(C[5a]C[5a]O[5a])	131.7423	2.062	4	131.7423	4.251	4	131.7423	4.251	4	131.7423	4.251	4	131.7423	4.251	4	146.7780	262.308	8
727	727	904	6:SP2_SP-NON_SP2	C[5a,6]	C[5a,6]	P[6]	3:2:2:	3:3:3:	3:3:	C[5a,6]-3:S[5a]-2:P[6]-2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(P[6]C[6])	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H)	P[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]C[6a])	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(P[6]C[6]){2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	P[6](C[5a,6]C[5a,6]S[5a])(C[6]C[5a,6]C[6a]){1|S<2>,5|C<3>}	127.6330	0.000	1	127.6330	0.000	1	127.6330	0.000	1	127.6330	0.000	1	127.6330	0.000	1	127.6330	0.000	1
727	727	905	5:SP2_SP2_SPD5	C[5,6a]	C[5,6a]	I[5]	3:3:5:	3:3:3:	3:2:2:2:2:	C[5,6a]-3:C[6a]-3:I[5]-5:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:O[5]-2:O-2:O-2:O-2:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(I[5]O[5]O3)	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]O)	I[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC)2(OS)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(I[5]O[5]O3){1|C<3>,1|O<1>,2|H<1>}	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]O){1|C<3>,2|H<1>,3|O<2>}	I[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC)2(OS){1|H<1>,1|O<1>,2|C<3>}	111.0340	0.000	1	111.0340	0.000	1	111.0340	0.000	1	111.0340	0.000	1	111.0090	0.001	2	111.0090	0.001	2
727	727	905	5:SP2_SP2_SPD5	C[5,6a]	C[5,6a]	I[5]	3:3:5:	3:3:4:	3:2:1:1:1:	C[5,6a]-3:C[6a]-3:I[5]-5:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:O[5]-2:F-1:F-1:F-1:	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(I[5]O[5]F3)	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC)	I[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(F)3	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(I[5]O[5]F3){1|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,6a]C[6a]I[5])(C[6a]C[6a]H)(C[5]O[5]CC){1|C<3>,2|H<1>,3|F<1>}	I[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(F)3{1|H<1>,2|C<3>,2|C<4>}	110.9840	0.000	1	110.9840	0.000	1	110.9840	0.000	1	110.9840	0.000	1	111.0090	0.001	2	111.0090	0.001	2
727	727	907	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	Ge[4,5]	4:3:3:	3:4:3:	3:3:3:2:	Ge[4,5]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:Ge[4,5]-3:C[6a]-3:P[4]-2:	C[5,6a](Ge[4,5]Ge[4,5]C[6a]P[4])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]Ge[4,5]C[6a])(P[5]Ge[4,5]C[6a]2)(C[6a]C[6a]H)	Ge[4,5](C[5,6a]C[5,6a]C[6a])(Ge[4,5]C[4]P[5])(C[6a]C[6a]2)(P[4]C[4])	C[5,6a](Ge[4,5]Ge[4,5]C[6a]P[4])(C[5,6a]C[6a]P[5])(C[6a]C[6a]H){2|H<1>,6|C<3>}	C[5,6a](C[5,6a]Ge[4,5]C[6a])(P[5]Ge[4,5]C[6a]2)(C[6a]C[6a]H){1|P<2>,2|H<1>,7|C<3>}	Ge[4,5](C[5,6a]C[5,6a]C[6a])(Ge[4,5]C[4]P[5])(C[6a]C[6a]2)(P[4]C[4]){1|C<4>,1|H<1>,8|C<3>}	116.7125	1.208	2	116.7125	1.460	2	116.7125	1.460	2	116.7125	1.460	2	116.7125	1.460	2	116.7125	1.460	2
727	727	908	0:SP2_SP2_SP2	C[5a]	C[5a]	Se	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:S[5a]-2:Se-3:	C[5a]-3:C[6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(SeC[6a]O)	C[5a](C[5a]S[5a]Se)(C[6]C[5a,6]2)(C[5a]C[5a]H)	Se(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(SeC[6a]O){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]S[5a]Se)(C[6]C[5a,6]2)(C[5a]C[5a]H){1|Br<1>,2|C<3>,2|N<3>}	Se(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	130.6380	0.000	1	130.6380	0.000	1	130.6380	0.000	1	130.6380	0.000	1	130.6380	0.000	1	130.6380	0.000	1
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	S	3:3:2:	3:3:3:	3:3:	C[5a,5a]-3:C[5a]-3:S-2:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(SC[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]S)	S(C[5a]C[5a,5a]C[5a])2	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(SC[5a]){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]S){1|C<3>,1|S<2>,2|H<1>}	S(C[5a]C[5a,5a]C[5a])2	122.7690	2.121	2	122.7690	4.500	2	122.7690	4.500	2	122.7690	4.500	2	122.7690	4.500	2	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6]	S	3:2:2:	3:3:2:	3:4:	C[5a,6]-3:S[5a]-2:S-2:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SC)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]S)(O[6]C[6])	S(C[5a]C[5a,6]S[5a])(CCHH)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SC){1|C<3>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]S)(O[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	S(C[5a]C[5a,6]S[5a])(CCHH)	128.5790	0.000	1	128.5790	0.000	1	128.5790	0.000	1	128.5790	0.000	1	127.0498	2.297	12	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6]	S	3:2:2:	3:3:3:	3:4:	C[5a,6]-3:N[5a]-2:S-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]S)(C[6]O[6]O)	S(C[5a]C[5a,6]N[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]S)(C[6]O[6]O){1|C<3>,1|C<4>,2|H<1>}	S(C[5a]C[5a,6]N[5a])(CH3)	125.4377	0.558	3	125.4377	0.312	3	125.4426	0.214	5	125.4426	0.214	5	127.0498	2.297	12	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6]	S	3:2:2:	3:3:3:	3:4:	C[5a,6]-3:N[5a]-2:S-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]S)(C[6]N[6]N)	S(C[5a]C[5a,6]N[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(SC){1|C<3>,1|N<3>,2|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]S)(C[6]N[6]N){3|C<3>}	S(C[5a]C[5a,6]N[5a])(CH3)	125.4500	0.482	2	125.4500	0.233	2	125.4426	0.214	5	125.4426	0.214	5	127.0498	2.297	12	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6]	S	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:C[5a]-3:S-2:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(SC[6a])	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]S)	S(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(SC[6a]){1|B<4>,1|S<2>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]S){1|Br<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	S(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)	127.9800	0.614	2	127.9800	0.377	2	127.9800	0.377	2	127.9800	0.377	2	127.0498	2.297	12	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6]	S	3:3:2:	3:3:3:	3:4:	C[5a,6]-3:C[5a]-3:S-2:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]S)(SC)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]S)	S(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]S)(SC){1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]S){1|H<1>,1|O<1>,1|S<4>,2|C<3>}	S(C[5a]C[5a,6]C[5a])(CH3)	128.9350	0.000	1	128.9350	0.000	1	128.9350	0.000	1	128.2115	0.551	4	127.0498	2.297	12	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6]	S	3:3:2:	3:3:3:	3:4:	C[5a,6]-3:C[5a]-3:S-2:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]N[5a])(SC)	C[5a,6](C[6,6a]C[6,6a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]S)	S(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]S){1|O<1>,2|H<1>,4|C<3>}	S(C[5a]C[5a,6]C[5a])(CH3)	128.3685	0.063	2	128.3685	0.004	2	127.9703	0.478	3	128.2115	0.551	4	127.0498	2.297	12	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6]	S	3:3:2:	3:3:3:	3:4:	C[5a,6]-3:C[5a]-3:S-2:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(SC)	C[5a,6](C[6,6a]C[6,6a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]S)	S(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(SC){1|H<1>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]S){1|O<1>,2|H<1>,4|C<3>}	S(C[5a]C[5a,6]C[5a])(CH3)	127.1740	0.000	1	127.1740	0.000	1	127.9703	0.478	3	128.2115	0.551	4	127.0498	2.297	12	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:S-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(SC[5a])	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(SC[5a]){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	S(C[5a]C[5a,6a]N[5a])2	125.9240	2.629	2	125.9240	6.912	2	125.9240	6.912	2	125.9240	6.912	2	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(SC)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)	S(C[5a]C[5a,6a]N[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(SC){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S){1|C<4>,1|N<2>,2|C<3>}	S(C[5a]C[5a,6a]N[5a])(CH3)	124.5550	0.000	1	124.5550	0.000	1	124.5550	0.000	1	125.2310	0.763	3	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)(C[6a]N[6a]O)	S(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)(C[6a]N[6a]O){1|N<3>,2|C<3>}	S(C[5a]C[5a,6a]N[5a])(CC[6a]HH)	124.9210	0.000	1	124.9210	0.000	1	125.5690	0.840	2	125.2310	0.763	3	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)(C[6a]N[6a]O)	S(C[5a]C[5a,6a]N[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(SC){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]S)(C[6a]N[6a]O){3|C<3>}	S(C[5a]C[5a,6a]N[5a])(CH3)	126.2170	0.000	1	126.2170	0.000	1	125.5690	0.840	2	125.2310	0.763	3	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(N[6a]C[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(N[6a]C[6a]){1|C<3>,1|N<2>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	127.1190	0.000	1	127.1190	0.000	1	127.1190	0.000	1	127.1190	0.000	1	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CN)	127.1060	0.000	1	127.1060	0.000	1	127.1060	0.000	1	125.8015	3.403	2	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-2:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]S)(SS)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]S)(C[6a]N[6a]H)	S(C[5a]C[5a,6a]C[5a])(SS)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]S)(SS){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]S)(C[6a]N[6a]H){1|O<2>,1|S<2>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(SS)	124.4970	0.000	1	124.4970	0.000	1	124.4970	0.000	1	125.8015	3.403	2	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CNN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(CNN)	126.6815	0.185	2	126.6815	0.034	2	126.6815	0.034	2	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC[5a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]O[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC[5a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]O[5a])	124.8430	0.000	1	124.8430	0.000	1	124.8430	0.000	1	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	124.5520	0.445	2	124.8897	0.441	3	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.5650	0.000	1	124.8897	0.441	3	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.1691	0.466	7	125.3035	3.332	10	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	126.4350	4.924	2	125.3035	3.332	10	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	123.9810	0.000	1	125.3035	3.332	10	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	126.4620	0.000	1	126.4620	0.000	1	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	127.0190	0.000	1	127.1290	0.117	4	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	127.1657	0.409	3	127.1290	0.117	4	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	128.1060	0.000	1	128.1060	0.000	1	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])	126.5780	0.000	1	126.5780	0.000	1	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	127.3160	0.256	2	127.3160	0.066	2	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	128.6850	1.329	2	128.6850	1.767	2	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SC[6a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|S<2>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	127.4700	0.000	1	127.4700	0.000	1	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a])	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	126.1100	0.000	1	126.1100	0.000	1	126.2672	2.795	26	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[5a]){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]C[5a]S){1|C<3>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6a]C[5a])	129.6640	0.000	1	129.6640	0.000	1	129.6640	0.000	1	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]S){1|C<4>,1|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	130.3990	0.000	1	130.3990	0.000	1	130.3990	0.000	1	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	126.0290	0.000	1	126.0290	0.000	1	128.6507	5.238	3	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	129.9615	0.408	2	129.9615	0.166	2	128.6507	5.238	3	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(SC)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	125.6250	0.000	1	125.6250	0.000	1	126.3405	1.024	2	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]S)(SC)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]S)(SC){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	127.0560	0.000	1	127.0560	0.000	1	126.3405	1.024	2	126.6625	3.538	36	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,1|H<1>,1|O<2>,1|S<2>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	130.6550	0.539	2	130.5270	0.194	3	129.9520	1.452	4	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,1|O<2>,1|S<2>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	130.2710	0.000	1	130.5270	0.194	3	129.9520	1.452	4	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[5a,6a]O[5a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]O[5a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){1|C<4>,1|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	128.2270	0.000	1	128.2270	0.000	1	129.9520	1.452	4	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	126.1350	0.000	1	126.1350	0.000	1	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	123.9825	0.087	2	123.9825	0.008	2	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	124.2110	0.000	1	124.8762	0.869	16	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	125.0158	0.906	14	124.8762	0.869	16	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)	123.5870	0.000	1	124.8762	0.869	16	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)	125.9050	0.000	1	125.9050	0.000	1	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	127.2800	0.000	1	127.2800	0.000	1	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	S(C[5a]C[5a,6a]C[5a])(CF3)	127.3400	0.000	1	127.3400	0.000	1	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	123.3060	0.000	1	123.3060	0.000	1	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[5a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]C){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	129.9950	0.000	1	129.9950	0.000	1	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(CCCH)	127.5970	0.000	1	127.8667	0.816	4	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(CCCH)	128.5210	0.000	1	127.8667	0.816	4	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|F<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CCCH)	128.6420	0.000	1	127.8667	0.816	4	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CCCH)	126.7070	0.000	1	127.8667	0.816	4	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	127.5210	0.000	1	127.9187	1.648	3	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	128.1175	1.749	2	127.9187	1.648	3	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.0400	0.000	1	127.4694	0.243	19	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.3760	0.000	1	127.4694	0.243	19	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|F<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.6860	0.000	1	127.4694	0.243	19	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.2544	0.592	8	127.4694	0.243	19	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,3|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.4870	0.000	1	127.4694	0.243	19	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.7564	0.350	7	127.4694	0.243	19	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|S<2>}	S(C[5a]C[5a,6a]C[5a])(CH3)	121.5900	0.000	1	121.5900	0.000	1	126.3662	3.136	51	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<3>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)	121.7440	0.000	1	121.7440	0.000	1	121.7440	0.000	1	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]S){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	130.2620	0.414	2	130.2620	0.172	2	130.2620	0.172	2	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]S){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.2950	0.000	1	127.4223	0.152	3	124.3944	17.287	5	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]S){2|C<3>,2|C<4>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.4860	0.529	2	127.4223	0.152	3	124.3944	17.287	5	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]S){1|C<3>,1|S<2>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)	119.6510	0.000	1	119.6510	0.000	1	124.3944	17.287	5	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]S){2|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(CH3)	120.0540	0.000	1	120.0540	0.000	1	124.3944	17.287	5	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]S){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.8990	1.170	3	127.8990	1.369	3	127.8990	1.369	3	126.5518	5.548	66	126.5321	4.625	110	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:1:	3:3:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]){1|C<3>}	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.6800	0.000	1	126.6800	0.000	1	126.6800	0.000	1	126.6800	0.000	1	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:2:	3:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	S(C[5a]C[5a]N[5a])(SC[5a])	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	C[5a](C[5a]N[5a]S)(N[5a]S[5a])(SS)	S(C[5a]C[5a]N[5a])(SC[5a])	129.6810	0.000	1	129.6810	0.000	1	129.6810	0.000	1	125.7565	30.803	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:2:	3:2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:S-2:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(SS)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC)	S(C[5a]C[5a]N[5a])(SC[5a])	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(SS){1|C<3>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC){1|C<3>}	S(C[5a]C[5a]N[5a])(SC[5a])	121.8320	0.000	1	121.8320	0.000	1	121.8320	0.000	1	125.7565	30.803	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:2:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C-3:	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CC[6a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	S(C[5a]C[5a]S[5a])(CC[6a]O)	121.8305	4.826	2	121.8305	23.290	2	121.8305	23.290	2	123.7854	3.779	10	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:2:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a])	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a])	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a]){1|O<1>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a]){1|O<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	124.2741	0.408	8	124.2741	0.166	8	124.2741	0.166	8	123.7854	3.779	10	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	S(C[5a]C[5a]S[5a])(CCHH)	125.3352	1.660	6	125.3352	2.756	6	125.7720	2.639	8	125.7720	2.639	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	S(C[5a]C[5a]S[5a])(CSiHH)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	S(C[5a]C[5a]S[5a])(CSiHH)	127.0825	0.343	2	127.0825	0.118	2	125.7720	2.639	8	125.7720	2.639	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:3:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC){1|C<3>}	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO){1|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	125.8130	0.000	1	125.8130	0.000	1	125.8130	0.000	1	126.9725	0.860	4	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(CC[6a]O)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(CC[6a]O)	S(C[5a]C[5a]S[5a])(CH3)	127.7215	0.011	2	127.7215	0.000	2	127.3590	0.394	3	126.9725	0.860	4	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	S(C[5a]C[5a]S[5a])(CC[6a]HH)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	S(C[5a]C[5a]S[5a])(CC[6a]HH)	126.6340	0.000	1	126.6340	0.000	1	127.3590	0.394	3	126.9725	0.860	4	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:4:	3:2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S-2:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SS)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(CH3)	S(C[5a]C[5a]S[5a])(SC[5a])	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SS){1|O<1>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(CH3){1|O<1>}	S(C[5a]C[5a]S[5a])(SC[5a])	124.0235	0.593	2	124.0235	0.352	2	124.0235	0.352	2	124.0235	0.352	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:2:4:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(SC){1|C<4>}	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3){1|C<4>}	S(C[5a]C[5a]N[5a])(CH3)	127.3150	0.000	1	127.3150	0.000	1	127.3150	0.000	1	127.3150	0.000	1	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:2:	C[5a]-3:O[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(H)	S(C[5a]C[5a]O[5a])(CN)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(SC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]C[5a]O[5a])(CN)	130.2160	0.000	1	130.2160	0.000	1	130.2160	0.000	1	127.3643	7.045	3	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>}	S(C[5a]C[5a]S[5a])(CN)	125.9385	1.375	2	125.9385	1.892	2	125.9385	1.892	2	127.3643	7.045	3	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[5a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(C[5a]N[5a]O[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	S(C[5a]C[5a]S[5a])(C[5a]N[5a]O[5a])	124.9095	0.060	2	124.9095	0.004	2	124.9095	0.004	2	125.6695	0.777	4	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<4>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	126.3340	0.000	1	126.3340	0.000	1	126.4295	0.018	2	125.6695	0.777	4	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|O<2>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])	126.5250	0.000	1	126.5250	0.000	1	126.4295	0.018	2	125.6695	0.777	4	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]S[5a]S)(H){2|C<3>,2|O<2>}	S(C[5a]C[5a]S[5a])(CCHH)	128.1520	0.000	1	128.1520	0.000	1	125.4410	13.577	4	127.6181	7.896	34	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]S)(H){3|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	122.9485	3.973	2	122.9485	15.787	2	125.4410	13.577	4	127.6181	7.896	34	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|Si<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]S[5a]S)(H){4|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	127.7150	0.000	1	127.7150	0.000	1	125.4410	13.577	4	127.6181	7.896	34	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	123.7707	6.165	3	123.7707	38.006	3	123.7707	38.006	3	127.6181	7.896	34	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	128.3457	1.398	25	128.3457	1.953	25	128.3681	2.510	27	127.6181	7.896	34	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	131.6650	0.000	1	131.6650	0.000	1	128.3681	2.510	27	127.6181	7.896	34	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC)	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]S)(H)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]S)(H){2|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	125.6300	0.000	1	125.6300	0.000	1	128.3681	2.510	27	127.6181	7.896	34	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(SC)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)(CN)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(SC){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)(CN){2|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	124.2897	0.413	3	124.2897	0.171	3	124.2897	0.171	3	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(SC)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]S)(SC)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(SC){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]S)(SC){1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	123.6270	0.000	1	123.6270	0.000	1	123.6270	0.000	1	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN){1|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	124.3430	0.000	1	124.3430	0.000	1	123.0810	3.185	2	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]S[5a])(SC)	C[5a](C[5a]N[5a]S)(C[5a]S[5a]S)(CN)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]S[5a])(SC){1|S<2>}	C[5a](C[5a]N[5a]S)(C[5a]S[5a]S)(CN)	S(C[5a]C[5a]N[5a])(CCHH)	121.8190	0.000	1	121.8190	0.000	1	123.0810	3.185	2	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:O[5a]-2:S-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])(SC)	C[5a](C[5a]C[5a]O[5a])(C[5a]O[5a]S)(N[5a]C[5a])	S(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]N[5a])(O[5a]C[5a])(SC){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]O[5a]S)(N[5a]C[5a]){1|N<2>,3|C<3>}	S(C[5a]C[5a]O[5a])(CH3)	134.1040	0.000	1	134.1040	0.000	1	134.1040	0.000	1	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SC)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SC){1|H<1>,2|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	124.3960	0.000	1	124.3960	0.000	1	124.3960	0.000	1	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(CN)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(CN){1|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	123.0920	0.000	1	123.0920	0.000	1	124.2108	1.058	4	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]S)(CN)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]S)(CN){1|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	124.0985	0.306	2	124.0985	0.094	2	124.2108	1.058	4	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:2:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(SC)	C[5a](C[5a]N[5a]S)(C[5a]S[5a]S)(CN)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(SC){1|S<2>}	C[5a](C[5a]N[5a]S)(C[5a]S[5a]S)(CN)	S(C[5a]C[5a]S[5a])(CH3)	125.5540	0.000	1	125.5540	0.000	1	124.2108	1.058	4	124.8334	9.352	12	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:1:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SH)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN)	S(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(SH){2|C<4>}	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN){1|C<4>}	S(C[5a]C[5a]N[5a])(H)	127.0550	0.000	1	127.0550	0.000	1	127.0550	0.000	1	127.0550	0.000	1	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(SC[5a])	C[5a](C[5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(C[5a]S[5a]S)	S(C[5a]C[5a]S[5a])2	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(SC[5a]){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(C[5a]S[5a]S){3|S<2>,4|C<3>}	S(C[5a]C[5a]S[5a])2	127.7470	0.260	2	127.7470	0.068	2	127.7470	0.068	2	128.1859	5.979	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO)	S(C[5a]C[5a]S[5a])(CCC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO){1|C<3>}	S(C[5a]C[5a]S[5a])(CCC)	127.9340	0.000	1	127.9340	0.000	1	127.9340	0.000	1	128.1859	5.979	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SC[5a])	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]S[5a]S)	S(C[5a]C[5a]S[5a])2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SC[5a]){1|Br<1>,1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]S[5a]S){1|Br<1>,1|Si<4>,1|C<3>,2|S<2>}	S(C[5a]C[5a]S[5a])2	128.6333	2.897	10	128.6333	8.392	10	128.6333	8.392	10	128.1859	5.979	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]S[5a])2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	S(C[5a]C[5a]S[5a])2	126.5140	0.250	2	126.5140	0.063	2	126.5140	0.063	2	128.1859	5.979	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(SC)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(SC){1|C<3>,1|N<3>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO){1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	125.6740	0.000	1	125.6740	0.000	1	125.6740	0.000	1	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO){3|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	125.6530	0.000	1	125.6530	0.000	1	126.5053	1.572	3	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO){1|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	127.9450	0.000	1	127.9450	0.000	1	126.5053	1.572	3	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO){1|H<1>}	S(C[5a]C[5a]N[5a])(CH3)	125.9180	0.000	1	125.9180	0.000	1	126.5053	1.572	3	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(SC)	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(SC){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,3|C<3>}	S(C[5a]C[5a]N[5a])(CCHH)	127.9780	0.000	1	127.9780	0.000	1	127.9780	0.000	1	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:O[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O)	S(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O){1|C<3>}	S(C[5a]C[5a]O[5a])(CH3)	131.3660	0.000	1	131.3660	0.000	1	130.4100	1.828	2	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:O[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O)	S(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(SC){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O){1|H<1>}	S(C[5a]C[5a]O[5a])(CH3)	129.4540	0.000	1	129.4540	0.000	1	130.4100	1.828	2	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:O[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(SC)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]O[5a])(CH3)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(SC){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]O[5a])(CH3)	133.5730	0.000	1	133.5730	0.000	1	133.5730	0.000	1	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]S)(CC[5a]O)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]S)(CC[5a]O){3|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	127.6090	0.000	1	127.6090	0.000	1	126.1213	2.494	3	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[5a]O)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[5a]O){1|O<1>,2|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	124.4640	0.000	1	124.4640	0.000	1	126.1213	2.494	3	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[6a]O)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[6a]O){1|O<1>,2|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	126.2910	0.000	1	126.2910	0.000	1	126.1213	2.494	3	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO){1|C<3>}	S(C[5a]C[5a]S[5a])(CH3)	126.9480	0.000	1	126.9480	0.000	1	127.3025	0.374	4	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O)	S(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O){1|C<3>}	S(C[5a]C[5a]S[5a])(CCHH)	128.2180	0.000	1	128.2180	0.000	1	127.3025	0.374	4	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O)	S(C[5a]C[5a]S[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O){1|H<1>}	S(C[5a]C[5a]S[5a])(CH3)	127.0220	0.020	2	127.0220	0.000	2	127.3025	0.374	4	127.6757	5.488	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:4:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[5]C[5]2C)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[5]C[5]2C){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	126.9930	0.000	1	127.9035	1.658	2	127.9035	1.658	2	127.9035	1.658	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	3:3:4:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[5]C[5]2C)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[5]C[5]2C){1|O<1>,2|C<3>,3|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	128.8140	0.000	1	127.9035	1.658	2	127.9035	1.658	2	127.9035	1.658	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	4:3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	C[5a](C[5]C[5a]C[5]2)(C[5a]C[5a]H)(C[5a]S[5a]S)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5a]C[5]2)(C[5a]C[5a]H)(C[5a]S[5a]S){1|C<4>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	129.0690	0.000	1	129.0690	0.000	1	129.0690	0.000	1	128.9615	0.023	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:2:2:	4:3:3:	3:3:	C[5a]-3:S[5a]-2:S-2:	C[6,6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6,6]C[5a])(S[5a]C[5a])(SC[6a])	C[5a](C[6,6]C[6,6]C[6]2)(C[5a]C[5a]H)(C[5a]S[5a]S)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[6,6]C[5a])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6,6]C[6,6]C[6]2)(C[5a]C[5a]H)(C[5a]S[5a]S){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	128.8540	0.000	1	128.8540	0.000	1	128.8540	0.000	1	128.9615	0.023	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:Cl-1:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]S)(SCl)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Cl)	S(C[5a]C[5a]2)(Cl)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]S)(SCl){1|Cl<1>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Cl){1|Cl<1>,1|S<2>}	S(C[5a]C[5a]2)(Cl)	123.4495	1.175	2	123.4495	1.379	2	123.4495	1.379	2	123.4495	1.379	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:3:	C[5a,5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(SC[5a])	C[5a](C[5a]C[5a,5a]S)(S[5a]C[5a,5a])(H)	S(C[5a]C[5a,5a]C[5a])2	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(SC[5a]){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]S)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	S(C[5a]C[5a,5a]C[5a])2	125.0585	2.624	2	125.0585	6.886	2	125.0585	6.886	2	127.2930	16.657	7	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H)	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]O[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC[5a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]O[5a])	122.1280	0.000	1	122.1280	0.000	1	122.1280	0.000	1	127.2930	16.657	7	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(SC[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	S(C[5a]C[5a]2)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(SC[5a]){1|H<1>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){2|H<1>}	S(C[5a]C[5a]2)2	127.5150	0.000	1	127.5150	0.000	1	127.5150	0.000	1	127.2930	16.657	7	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(SC[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	S(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(SC[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<4>}	S(C[5a]C[5a]N[5a])2	129.2505	4.297	2	129.2505	18.465	2	129.2505	18.465	2	127.2930	16.657	7	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	S(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[5a]){2|C<3>}	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	S(C[5a]C[5a]N[5a])2	132.7900	0.000	1	132.7900	0.000	1	132.7900	0.000	1	127.2930	16.657	7	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC)	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	127.8125	0.312	2	127.8125	0.097	2	127.8125	0.097	2	125.1629	7.371	10	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br)	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC){1|Br<1>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br){1|Br<1>,1|S<2>}	S(C[5a]C[5a]2)(CCHH)	123.1595	0.400	4	123.1595	0.160	4	123.1595	0.160	4	125.1629	7.371	10	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:1:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC){1|H<1>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	S(C[5a]C[5a]2)(CCHH)	125.8415	3.358	4	125.8415	11.273	4	125.8415	11.273	4	125.1629	7.371	10	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS){1|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	S(C[5a]C[5a]2)(SC[5a])	129.5540	0.000	1	129.5540	0.000	1	129.5540	0.000	1	129.5540	0.000	1	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:2:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]S)(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(SC)	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]S)(SC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]N[5a,6a])(SC){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	127.2540	0.000	1	127.2540	0.000	1	127.2540	0.000	1	127.2540	0.000	1	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:2:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SC)	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(SC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	123.5300	0.000	1	123.5300	0.000	1	123.5300	0.000	1	123.5300	0.000	1	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:S-2:	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]S)(SS)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(N[6]C[6]2)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]S)(SS){1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(N[6]C[6]2){1|N<3>,1|S<2>,2|C<4>,4|H<1>}	S(C[5a]C[5a]2)(SS)	122.4410	1.194	2	122.4410	1.425	2	122.4410	1.425	2	127.7454	24.364	5	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:2:	N[5a,5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-2:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC)	C[5a](C[5a]N[5a,5a]S)(N[5a]C[5a,5a])(C[6a]C[6a]2)	S(C[5a]N[5a,5a]C[5a])(CN)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC){1|S<2>,4|C<3>}	C[5a](C[5a]N[5a,5a]S)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	S(C[5a]N[5a,5a]C[5a])(CN)	130.1910	0.000	1	130.1910	0.000	1	130.1910	0.000	1	127.7454	24.364	5	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:2:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]N[5a,6a]C[5a])(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]N[5a,6a]C[5a])(CN)	131.8270	0.677	2	131.8270	0.459	2	131.8270	0.459	2	127.7454	24.364	5	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a])	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC[6a]){5|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	126.7170	0.000	1	126.7170	0.000	1	126.7170	0.000	1	132.1030	5.219	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a])	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6a]C[5a])	131.9930	0.000	1	131.9930	0.000	1	132.5933	0.442	3	132.1030	5.219	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a])	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]N[5a,6a]C[5a])2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]N[5a,6a]C[5a])2	132.8935	0.586	2	132.8935	0.344	2	132.5933	0.442	3	132.1030	5.219	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	133.0817	0.834	4	133.0817	0.695	4	133.0817	0.695	4	132.1030	5.219	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(SC){5|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	125.4710	1.238	3	125.4710	1.533	3	127.9950	1.955	21	128.7408	5.429	26	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	129.2955	0.450	2	129.2955	0.203	2	127.9950	1.955	21	128.7408	5.429	26	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	126.7980	0.000	1	128.3057	0.787	16	127.9950	1.955	21	128.7408	5.429	26	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(SC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	128.4063	0.818	15	128.3057	0.787	16	127.9950	1.955	21	128.7408	5.429	26	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC)	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC){1|H<1>}	C[5a](C[5a]N[5a]S)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	S(C[5a]C[5a]N[5a])(CCHH)	134.7730	0.000	1	134.7730	0.000	1	134.7730	0.000	1	128.7408	5.429	26	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:4:	N[5a,5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC)	C[5a](C[5a]N[5a,5a]S)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S(C[5a]N[5a,5a]C[5a])(CCHH)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC){5|C<3>}	C[5a](C[5a]N[5a,5a]S)(S[5a]C[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]N[5a,5a]C[5a])(CCHH)	126.8030	0.000	1	126.8030	0.000	1	126.8030	0.000	1	128.7408	5.429	26	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:3:	3:4:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2)	S(C[5a]N[5a,6a]C[5a])(CH3)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]S)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]N[5a,6a]C[5a])(CH3)	132.5960	0.321	3	132.5960	0.103	3	132.5960	0.103	3	128.7408	5.429	26	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS){1|C<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|N<2>}	S(C[5a]C[5a]2)(SS)	123.7530	0.000	1	123.7530	0.000	1	127.6415	7.029	4	126.4576	12.280	5	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]C)2(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]N[5a]C)2(SS){1|C<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	S(C[5a]C[5a]2)(SC[5a])	128.5470	0.107	2	128.5470	0.012	2	127.6415	7.029	4	126.4576	12.280	5	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(SS){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	S(C[5a]C[5a]2)(SS)	129.7190	0.000	1	129.7190	0.000	1	127.6415	7.029	4	126.4576	12.280	5	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SS)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SS){1|Si<4>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3){1|Br<1>,1|Si<4>}	S(C[5a]C[5a]2)(SC[5a])	121.7220	0.000	1	121.7220	0.000	1	121.7220	0.000	1	126.4576	12.280	5	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC[6a]){3|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	122.0080	0.209	2	122.0080	0.044	2	124.0857	12.972	3	124.9648	7.384	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCFF)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC[6a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCFF){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	128.2410	0.000	1	128.2410	0.000	1	124.0857	12.972	3	124.9648	7.384	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)2(SC[5])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	S(C[5]C[5]S[5])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(SC[5]){1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	S(C[5]C[5]S[5])(C[5a]C[5a]2)	126.8940	0.000	1	126.0417	2.793	3	126.0417	2.793	3	124.9648	7.384	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)2(SC[5])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	S(C[5]C[5]S[5])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(SC[5]){1|Re<6>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|Re<6>,1|C<4>}	S(C[5]C[5]S[5])(C[5a]C[5a]2)	125.6155	2.121	2	126.0417	2.793	3	126.0417	2.793	3	124.9648	7.384	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)2(SC[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]C[5a]2)(C[5a]N[5a]2)	C[5a](C[5a]N[5a]C)2(SC[5a]){1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[5a]N[5a]2)	127.3310	0.000	1	127.3310	0.000	1	127.3310	0.000	1	124.9648	7.384	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SC[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3)	S(C[5a]C[5a]2)2	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SC[5a]){1|Si<4>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3){1|Br<1>,1|Si<4>}	S(C[5a]C[5a]2)2	122.0050	0.000	1	122.0050	0.000	1	122.0050	0.000	1	124.9648	7.384	8	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	125.2520	0.000	1	122.9345	2.465	4	125.1951	1.870	36	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]C)(SC){3|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	122.1620	0.341	3	122.9345	2.465	4	125.1951	1.870	36	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(SC){3|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	122.9770	0.508	2	122.9770	0.258	2	125.1951	1.870	36	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	S(C[5a]C[5a,6a]C[5a])(CCCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCCH)	126.0217	0.827	4	126.0217	0.683	4	125.1951	1.870	36	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	125.6913	1.328	3	125.6913	1.765	3	125.1951	1.870	36	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	125.7318	0.590	16	125.7318	0.348	16	125.1951	1.870	36	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	122.8380	0.000	1	125.2087	1.440	7	125.1951	1.870	36	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(SC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	125.6038	0.646	6	125.2087	1.440	7	125.1951	1.870	36	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(CC[6a]CH)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC){1|O<1>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(CC[6a]CH){1|H<1>,1|O<1>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	124.6990	0.000	1	124.6990	0.000	1	124.6990	0.000	1	125.1816	1.825	37	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:2:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	S(C[5a]C[5a,6a]C[5a])(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CN)	124.8430	0.000	1	124.8430	0.000	1	124.8430	0.000	1	124.7865	2.024	14	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SS)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SS){1|Si<4>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br){1|Si<4>}	S(C[5a]C[5a]2)(SC[5a])	125.5900	0.000	1	125.5900	0.000	1	125.5900	0.000	1	124.7865	2.024	14	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]S)(SS)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]S)(SS){1|Cl<1>,1|C<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|S<2>}	S(C[5a]C[5a]2)(SS)	125.4130	0.655	6	125.4130	0.429	6	125.4130	0.429	6	124.7865	2.024	14	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SS)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SS){1|C<4>,1|I<1>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I){1|I<1>,1|S<2>}	S(C[5a]C[5a]2)(SC[5a])	126.3500	0.535	2	126.3500	0.286	2	126.3500	0.286	2	124.7865	2.024	14	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:2:	N[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(SC)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	S(C[5a]N[5a,6]C[5a])(CN)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(SC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){2|C<3>}	S(C[5a]N[5a,6]C[5a])(CN)	122.3910	0.197	2	122.3910	0.039	2	122.3910	0.039	2	124.7865	2.024	14	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:2:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]S)(H)	S(C[5a]N[5a,6a]C[5a])(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]S)(H){2|C<3>}	S(C[5a]N[5a,6a]C[5a])(CN)	123.3090	0.331	2	123.3090	0.110	2	123.3090	0.110	2	124.7865	2.024	14	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(SC[6a])	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]S)(Br)	S(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(SC[6a]){1|B<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]S)(Br){1|B<4>,1|C<3>}	S(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)	125.5515	0.743	2	125.5515	0.552	2	125.5515	0.552	2	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(CNN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CNN)	125.7925	0.203	2	125.7925	0.041	2	125.7925	0.041	2	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[5a]){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6a]C[5a])	123.3450	0.000	1	123.3450	0.000	1	123.3450	0.000	1	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>,2|N<2>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	123.1960	0.000	1	124.7905	5.085	2	125.4288	1.064	10	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	126.3850	0.000	1	124.7905	5.085	2	125.4288	1.064	10	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.9780	0.440	2	125.7504	0.312	5	125.4288	1.064	10	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.5987	0.664	3	125.7504	0.312	5	125.4288	1.064	10	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	124.3320	0.000	1	124.3320	0.000	1	125.4288	1.064	10	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])	125.3580	0.000	1	125.3580	0.000	1	125.4288	1.064	10	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	126.2650	0.000	1	126.2650	0.000	1	125.4288	1.064	10	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SC[5a])	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br)	S(C[5a]C[5a]2)2	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SC[5a]){1|Si<4>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br){1|Si<4>}	S(C[5a]C[5a]2)2	124.9550	0.000	1	124.9550	0.000	1	124.9550	0.000	1	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(SC[5a])	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	S(C[5a]C[5a]2)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(SC[5a]){1|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|H<1>}	S(C[5a]C[5a]2)2	120.5720	0.000	1	120.5720	0.000	1	121.3096	6.169	5	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC[5a])	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	S(C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC[5a]){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	S(C[5a]C[5a]2)2	121.4940	2.828	4	121.4940	7.998	4	121.3096	6.169	5	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	128.7890	0.000	1	128.7890	0.000	1	126.4420	5.944	3	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]){1|S<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(H){1|S<4>,3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	123.9220	0.000	1	123.9220	0.000	1	126.4420	5.944	3	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a])	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H){3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	126.6150	0.000	1	126.6150	0.000	1	126.4420	5.944	3	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a]){3|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H){1|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	124.5620	0.789	2	124.5620	0.623	2	124.5620	0.623	2	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SC)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I)	S(C[5a]C[5a]2)(CC[5]C)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SC){1|C<4>,1|I<1>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I){1|I<1>,1|S<2>}	S(C[5a]C[5a]2)(CC[5]C)	128.8170	1.097	2	128.8170	1.204	2	128.8170	1.204	2	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	125.2320	0.000	1	125.2320	0.000	1	125.2320	0.000	1	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]S)(H){1|C<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	123.8790	0.000	1	123.8790	0.000	1	124.7417	0.576	3	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a]){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(H){3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	125.1730	0.188	2	125.1730	0.035	2	124.7417	0.576	3	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(O)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(O){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	124.4175	0.431	2	124.4175	0.185	2	124.4175	0.185	2	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:S-2:	N[5a]-3:C[5a]-3:O-1:	C[6a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(O)	S(C[6a]C[6a]N[6a])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(O){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]N[6a])(C[5a]C[5a]2)	126.2270	0.000	1	126.2270	0.000	1	126.2270	0.000	1	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	N[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]S)(Br)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]S)(Br){1|B<4>,1|C<3>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	129.5015	0.086	2	129.5015	0.007	2	129.6958	0.237	4	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	N[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]S)(Br)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|C<3>,1|N<3>,1|S<2>,2|F<1>}	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]S)(Br){1|B<4>,1|C<3>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	129.8900	0.742	2	129.8900	0.551	2	129.6958	0.237	4	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	N[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){1|B<4>,1|C<3>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	129.8803	1.138	3	129.8803	1.294	3	129.8803	1.294	3	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a])	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]S)(H)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]S)(H){2|C<3>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	129.9060	0.000	1	129.9060	0.000	1	129.9060	0.000	1	125.8316	7.617	43	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	S(C[5a]C[5a,6a]C[5a])(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CF3)	125.1140	0.000	1	125.1140	0.000	1	125.4945	0.290	2	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	125.8750	0.000	1	125.8750	0.000	1	125.4945	0.290	2	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	S(C[5a]C[5a]2)(CCHH)	121.7570	0.000	1	121.7570	0.000	1	125.7258	8.068	5	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC){3|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<3>}	S(C[5a]C[5a]2)(CH3)	126.2143	2.184	3	126.2143	4.769	3	125.7258	8.068	5	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H){3|C<3>}	S(C[5a]C[5a]2)(CH3)	128.2290	0.000	1	128.2290	0.000	1	125.7258	8.068	5	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H)	S(C[5a]C[5a]2)(C[6]C[6]2H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6]){3|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H){1|C<3>}	S(C[5a]C[5a]2)(C[6]C[6]2H)	123.7420	0.000	1	123.7420	0.000	1	123.7420	0.000	1	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6]){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)	132.0610	0.000	1	132.0610	0.000	1	132.0610	0.000	1	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>,1|P<4>}	S(C[5a]C[5a]N[5a])(CH3)	129.7040	0.817	3	129.7040	0.668	3	129.7040	0.668	3	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:S-2:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	128.8630	0.000	1	128.8630	0.000	1	128.8630	0.000	1	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	N[5a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,3|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	127.4140	0.000	1	127.4140	0.000	1	127.4140	0.000	1	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:1:	3:4:	N[5a]-3:C[5a]-3:S-2:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	126.8490	0.000	1	126.8490	0.000	1	126.8490	0.000	1	127.1773	7.707	15	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:Cl-1:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]S)(SCl)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]S)(SCl)	S(C[5a]C[5a]2)(Cl)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]S)(SCl){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]S)(SCl){1|Cl<1>}	S(C[5a]C[5a]2)(Cl)	124.8875	0.681	2	124.8875	0.464	2	124.8875	0.464	2	124.8875	0.464	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S-2:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]S)(SS)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]O)(SS)	S(C[5a]C[5a,6a]C[5a])(SS)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]S)(SS){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]O)(SS){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(SS)	127.6880	0.000	1	127.6880	0.000	1	127.6880	0.000	1	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S-2:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]S)(SS)	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]S)(S[5a]C[5a])	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]S)(SS){1|Se<2>,2|C<3>}	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]S)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	S(C[5a]C[5a]2)(SS)	122.9580	0.252	2	122.9580	0.063	2	122.9580	0.063	2	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:S-2:	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]O)(SS)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]S)(SS)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]O)(SS){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]S)(SS){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	S(C[5a]C[5a]2)(SS)	125.8490	0.000	1	125.8490	0.000	1	125.8490	0.000	1	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(SC)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(SC)	S(C[5a]C[5a]2)(CN)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(SC){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(SC){1|H<1>,1|N<2>,2|C<3>}	S(C[5a]C[5a]2)(CN)	124.3745	0.696	4	124.3745	0.484	4	124.3745	0.484	4	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SS)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SC)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SS){1|C<4>,1|I<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SC){1|C<4>,1|I<1>}	S(C[5a]C[5a]2)(SC[5a])	125.9275	0.182	2	125.9275	0.033	2	125.6289	4.500	17	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SS)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SS){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SS){1|S<2>,2|C<3>}	S(C[5a]C[5a]2)(SS)	123.6880	0.569	2	123.6880	0.323	2	125.6289	4.500	17	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S-2:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(SS)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(SS)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(SS){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(SS){3|C<3>}	S(C[5a]C[5a]2)(SS)	123.9893	0.511	3	123.9893	0.261	3	125.6289	4.500	17	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]S)(SS)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]S)(SS)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]S)(SS){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]S)(SS){1|Cl<1>,1|C<4>}	S(C[5a]C[5a]2)(SS)	128.2152	0.401	6	128.2152	0.161	6	125.6289	4.500	17	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S-2:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]S)(SS)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]S)(SS)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]S)(SS){1|Se<2>,2|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]S)(SS){1|Se<2>,2|C<3>}	S(C[5a]C[5a]2)(SS)	123.4535	0.076	2	123.4535	0.006	2	125.6289	4.500	17	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:S-2:	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]S)(SS)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]S)(SS)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]S)(SS){1|N<3>,2|C<4>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]S)(SS){1|N<3>,2|C<4>}	S(C[5a]C[5a]2)(SS)	124.1470	0.741	2	124.1470	0.549	2	125.6289	4.500	17	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SS){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	S(C[5a]C[5a]2)(SS)	123.2250	0.800	2	123.2250	0.641	2	123.2250	0.641	2	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(SS)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]S[5a])	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(SS){4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(SC[5a])	126.3510	0.000	1	126.3510	0.000	1	126.3510	0.000	1	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(SS)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a])	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(SS){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(SC[5a])	120.8170	0.098	2	120.8170	0.010	2	121.9393	1.470	6	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(SS)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]N[5a])	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(SS){4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]N[5a]){2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(SC[5a])	121.1670	0.000	1	121.1670	0.000	1	121.9393	1.470	6	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S-2:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(SS)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a])	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(SS){3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(SS)	122.9450	0.771	3	122.9450	0.595	3	121.9393	1.470	6	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(NC)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS){1|C<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(NC){1|C<4>}	S(C[5a]C[5a]2)(SS)	130.5630	0.000	1	130.5630	0.000	1	130.5630	0.000	1	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:2:	C[5a]-3:C[5a]-3:S-2:	N[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:S-2:	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]O)(SS)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]S)(OC)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]O)(SS){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]S)(OC){1|S<2>,3|C<3>}	S(C[5a]C[5a]2)(SS)	126.8630	0.000	1	126.8630	0.000	1	126.8630	0.000	1	124.8474	5.828	36	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a])	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SC[6a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a]){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.6740	0.000	1	125.6740	0.000	1	125.6740	0.000	1	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SC)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SS)	S(C[5a]C[5a]2)(CC[5]C)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SC){1|C<4>,1|I<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SS){1|C<4>,1|I<1>}	S(C[5a]C[5a]2)(CC[5]C)	123.7795	0.767	2	123.7795	0.589	2	123.7795	0.589	2	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	S(C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC[5a]){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	S(C[5a]C[5a]2)2	125.7370	3.200	4	125.7370	10.242	4	125.7370	10.242	4	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]O[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(SC[6a]){4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	126.0630	0.000	1	126.0630	0.000	1	129.6357	3.362	7	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a]){3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	129.8888	0.769	4	129.8888	0.591	4	129.6357	3.362	7	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	131.9410	0.000	1	130.9160	2.101	2	129.6357	3.362	7	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	129.8910	0.000	1	130.9160	2.101	2	129.6357	3.362	7	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]N[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(SC[6a]){4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	128.4830	0.000	1	128.4830	0.000	1	126.3573	5.490	3	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(SC[6a]){3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	123.8450	0.000	1	123.8450	0.000	1	126.3573	5.490	3	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]){3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	126.7440	0.000	1	126.7440	0.000	1	126.3573	5.490	3	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SC[6a])	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a]){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(SC[6a]){2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.9820	0.000	1	125.9820	0.000	1	125.9820	0.000	1	127.1492	8.344	18	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC)	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC){1|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC){1|H<1>}	S(C[5a]C[5a]2)(CCHH)	122.1148	3.103	4	122.1148	9.628	4	123.9921	5.901	10	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SC)	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SC){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SC){1|S<2>,2|C<3>}	S(C[5a]C[5a]2)(CCHH)	125.2970	0.618	2	125.2970	0.382	2	123.9921	5.901	10	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC)	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC){1|Br<1>}	S(C[5a]C[5a]2)(CCHH)	125.2170	0.337	4	125.2170	0.113	4	123.9921	5.901	10	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC)	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	S(C[5a]C[5a]2)(CCHH)	125.9430	0.000	1	125.9430	0.000	1	122.5273	8.902	3	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(SC){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	S(C[5a]C[5a]2)(CCHH)	120.8195	0.551	2	120.8195	0.303	2	122.5273	8.902	3	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6]-4:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]2)(C[6]C[6]2H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6]){3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6]C[6]2H)	131.8280	0.000	1	131.8280	0.000	1	131.8280	0.000	1	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a])	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC){3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	S(C[5a]C[5a]2)(CH3)	126.8745	1.893	4	126.8745	3.585	4	126.8745	3.585	4	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]N[5a])(CC3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(CC3)	132.9660	0.000	1	132.9660	0.000	1	133.0293	1.114	3	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	134.1150	0.000	1	134.1150	0.000	1	133.0293	1.114	3	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]N[5a])(CF3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(CF3)	132.0070	0.000	1	132.0070	0.000	1	133.0293	1.114	3	125.9960	17.283	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(SS)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(SS){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(SC[5a])	125.5160	0.272	2	125.5160	0.074	2	125.5160	0.074	2	127.1875	2.106	13	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]C)2(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]N[5a]C)2(SS){1|C<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	S(C[5a]C[5a]2)(SC[5a])	126.3285	0.110	2	126.3285	0.012	2	126.3285	0.012	2	127.1875	2.106	13	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(SS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(N[6]C[6]2)	S(C[5a]C[5a]2)(SS)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(SS){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(N[6]C[6]2){1|C<3>,1|C<4>,1|N<2>,1|S<2>,2|C<2>}	S(C[5a]C[5a]2)(SS)	125.1660	0.000	1	125.1660	0.000	1	125.1660	0.000	1	127.1875	2.106	13	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:S-2:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(SC)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]S)(N[5a]C[5a]H)	S(C[5a]C[5a]2)(CN)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(SC){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]S)(N[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	S(C[5a]C[5a]2)(CN)	127.7750	0.771	4	127.7750	0.595	4	127.7750	0.595	4	127.1875	2.106	13	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:S-2:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:S-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH)	S(C[5a]C[5a]2)(SC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|C<2>,2|C<3>}	S(C[5a]C[5a]2)(SC[5a])	126.4300	0.000	1	126.4300	0.000	1	126.4300	0.000	1	127.1875	2.106	13	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:2:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(SS)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(N[5a]C[5a]C)	S(C[5a]C[5a]N[5a])(SS)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(SS){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(N[5a]C[5a]C){1|C<3>,1|N<3>,1|O<1>,1|S<2>,2|C<4>}	S(C[5a]C[5a]N[5a])(SS)	129.2230	0.008	2	129.2230	0.000	2	129.2230	0.000	2	127.1875	2.106	13	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:2:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O)	S(C[5a]C[5a]N[5a])(CN)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O){2|C<3>}	S(C[5a]C[5a]N[5a])(CN)	128.6070	0.000	1	128.6070	0.000	1	128.6070	0.000	1	127.1875	2.106	13	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO)	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CC[6a]O)	126.3490	0.000	1	126.3490	0.000	1	126.3490	0.000	1	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	128.9890	0.000	1	128.9890	0.000	1	126.2930	16.040	3	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	128.1990	0.000	1	128.1990	0.000	1	126.2930	16.040	3	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	121.6910	0.000	1	121.6910	0.000	1	126.2930	16.040	3	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.9277	0.413	3	125.9277	0.170	3	125.9277	0.170	3	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	124.8715	1.411	2	124.8715	1.990	2	124.8715	1.990	2	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(SC[6a])	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(SC[6a]){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO){3|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	128.4250	0.000	1	128.4250	0.000	1	128.4250	0.000	1	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]S)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]S){3|C<3>,3|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	126.9140	0.000	1	126.9140	0.000	1	126.9140	0.000	1	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(NHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(NHH){1|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	122.4040	0.000	1	122.4040	0.000	1	123.6300	3.006	2	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(SC[6a]){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]S)(NHH){1|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	124.8560	0.000	1	124.8560	0.000	1	123.6300	3.006	2	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SC[6a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SC[6a]){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<4>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	130.0810	0.116	2	130.0810	0.013	2	130.0810	0.013	2	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:S-2:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(SC)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(C[5a]N[5a]S)	S(C[5a]C[5a]N[5a])(CC[6a]N)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(SC){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(C[5a]N[5a]S){2|H<1>,3|C<3>}	S(C[5a]C[5a]N[5a])(CC[6a]N)	128.4230	0.000	1	128.4230	0.000	1	128.4230	0.000	1	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN)	S(C[5a]C[5a]N[5a])(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a]){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHN){1|C<3>}	S(C[5a]C[5a]N[5a])(C[5a]N[5a]2)	127.6030	0.000	1	127.6030	0.000	1	128.5887	0.820	3	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO)	S(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a]){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO){1|C<3>}	S(C[5a]C[5a]N[5a])2	129.0815	0.426	2	129.0815	0.182	2	128.5887	0.820	3	126.8265	5.904	19	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(SC)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO)	S(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(SC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO){2|C<3>}	S(C[5a]C[5a,6]C[5a])(CH3)	126.2800	0.000	1	126.2800	0.000	1	126.2800	0.000	1	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]N[5a])(SC)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(C[6a]C[6a]2)	S(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6]C[5a])(CH3)	124.3350	0.096	2	124.3350	0.009	2	124.3350	0.009	2	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(CCHH)	126.2940	0.000	1	126.2940	0.000	1	126.2940	0.000	1	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)	131.4030	0.000	1	131.4030	0.000	1	131.4030	0.000	1	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH)	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(SC){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(NCH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CC[6a]HH)	129.0770	0.000	1	129.0770	0.000	1	129.0770	0.000	1	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC){2|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	S(C[5a]C[5a]2)(CH3)	124.4090	0.000	1	124.4090	0.000	1	128.5117	12.777	3	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>}	S(C[5a]C[5a]2)(CCHH)	130.9540	0.000	1	130.9540	0.000	1	128.5117	12.777	3	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	S(C[5a]C[5a]2)(CH3)	130.1720	0.000	1	130.1720	0.000	1	128.5117	12.777	3	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	S(C[5a]C[5a]2)(CH3)	125.5215	0.547	2	125.5215	0.299	2	126.2183	1.606	3	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(C[6a]C[6a]2)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	S(C[5a]C[5a]2)(CH3)	127.6120	0.000	1	127.6120	0.000	1	126.2183	1.606	3	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|C<4>}	S(C[5a]C[5a]2)(CH3)	122.3080	0.000	1	122.3080	0.000	1	122.3080	0.000	1	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(SC){2|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	S(C[5a]C[5a]2)(CH3)	129.0800	0.000	1	129.0800	0.000	1	127.4730	2.088	3	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){2|C<3>}	S(C[5a]C[5a]2)(CH3)	126.6695	0.549	2	126.6695	0.302	2	127.4730	2.088	3	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO){2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(CH3)	126.1950	0.000	1	126.1950	0.000	1	126.2500	0.006	2	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]O)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]O){2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(CCHH)	126.3050	0.000	1	126.3050	0.000	1	126.2500	0.006	2	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(CCHH)	125.8940	0.000	1	125.8940	0.000	1	125.8940	0.000	1	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[5a]O)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[5a]O){1|H<1>,3|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	129.4610	0.000	1	129.4610	0.000	1	129.3525	0.024	2	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:3:	3:4:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]O)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]O){1|H<1>,3|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	129.2440	0.000	1	129.2440	0.000	1	129.3525	0.024	2	127.0352	5.833	21	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH)	S(C[5a]C[5a]N[5a])(SC[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(SC[5a])	126.6105	0.718	2	126.6105	0.515	2	126.6105	0.515	2	126.6105	0.515	2	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CH3)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	125.3920	0.000	1	125.3920	0.000	1	125.6215	0.079	8	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.4275	0.056	2	125.4275	0.003	2	125.6215	0.079	8	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CC[6a]HH)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.4830	0.000	1	125.4830	0.000	1	125.6215	0.079	8	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.8755	0.022	2	125.8755	0.000	2	125.6215	0.079	8	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.7455	0.494	2	125.7455	0.244	2	125.6215	0.079	8	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CH3){1|B<4>,1|C<4>,2|C<3>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	126.3070	1.153	2	126.3070	1.328	2	126.3070	1.328	2	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)2(SC[5])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	S(C[5]C[5]S[5])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(SC[5]){1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<4>}	S(C[5]C[5]S[5])(C[5a]C[5a]2)	126.0100	0.000	1	126.0100	0.000	1	126.0100	0.000	1	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)2(SC[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	S(C[5a]C[5a]2)(C[5a]N[5a]2)	C[5a](C[5a]N[5a]C)2(SC[5a]){1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<4>}	S(C[5a]C[5a]2)(C[5a]N[5a]2)	125.7680	0.000	1	125.7680	0.000	1	125.7680	0.000	1	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	127.6085	0.788	2	127.4883	0.354	3	127.4883	0.354	3	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<4>,1|O<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	127.2480	0.000	1	127.4883	0.354	3	127.4883	0.354	3	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	S(C[6a]C[6a]N[6a])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	S(C[6a]C[6a]N[6a])(C[5a]C[5a]2)	124.8110	0.000	1	124.8110	0.000	1	124.8110	0.000	1	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S)(CH3)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SC[6a]){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	123.9670	0.276	2	123.9670	0.076	2	123.9670	0.076	2	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:S-2:	N[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)2(SC[5])	C[5a](N[5a]N[5a]Re)(C[5a]C[5a]S)(CH3)	S(C[5]C[5]S[5])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(SC[5]){1|Re<6>}	C[5a](N[5a]N[5a]Re)(C[5a]C[5a]S)(CH3){1|C<4>}	S(C[5]C[5]S[5])(C[5a]C[5a]2)	127.6165	0.781	2	127.6165	0.611	2	127.6165	0.611	2	125.9904	1.380	20	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C-4:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]S)(SC)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO)	S(C[5a]C[5a,6]C[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]S)(SC){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO){2|C<3>}	S(C[5a]C[5a,6]C[5a])(CH3)	125.2500	0.000	1	125.2500	0.000	1	125.2500	0.000	1	125.7362	8.169	6	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH)	S(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(CH3)	125.6050	0.000	1	125.6050	0.000	1	125.6050	0.000	1	125.7362	8.169	6	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(CH3)	S(C[5a]C[5a]2)(CH3)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(SC){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(CH3){1|C<3>,1|H<1>}	S(C[5a]C[5a]2)(CH3)	123.4470	0.000	1	123.4470	0.000	1	123.4470	0.000	1	125.7362	8.169	6	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO)	S(C[5a]C[5a]2)(CCHH)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(SC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO){2|C<3>}	S(C[5a]C[5a]2)(CCHH)	123.1140	0.000	1	123.1140	0.000	1	123.1140	0.000	1	125.7362	8.169	6	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHN)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHN){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(CCHH)	131.0690	0.000	1	131.0690	0.000	1	128.5005	13.194	2	125.7362	8.169	6	126.4443	8.081	457	126.4608	7.329	581
727	727	909	0:SP2_SP2_SP2	C[5a]	C[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCCH)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCCH){1|H<1>,1|S<4>,2|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	125.9320	0.000	1	125.9320	0.000	1	128.5005	13.194	2	125.7362	8.169	6	126.4443	8.081	457	126.4608	7.329	581
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,5a]	N[6]	3:3:2:	3:3:2:	3:3:	N[5a,6,6]-3:C[5a,5a]-3:N[6]-2:	C[5a,5a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[5a,5a]C[5a,5a]N[5a])(N[6]C[5a,6])	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a])	N[6](C[5a,6]N[5a,6,6]C[5a,5a])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[5a,5a]C[5a,5a]N[5a])(N[6]C[5a,6]){1|Cl<1>,1|C<3>,1|S<2>,2|N<2>,3|N<3>}	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(C[5a,6]N[5a,6,6]N[6])(N[5a]S[5a]){1|Ga<5>,1|C<3>,1|N<2>}	N[6](C[5a,6]N[5a,6,6]C[5a,5a])2{1|Ga<5>,2|N<2>,4|C<3>}	123.5576	0.428	15	123.5576	0.183	15	123.5576	0.183	15	123.5576	0.183	15	123.5576	0.183	15	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-2:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	C[5a,6](C[5a,6]N[5a,6,6]N[6])(C[5a,6]C[5a,6]C[6])(C[6]C[6])	N[6](C[5a,6]N[5a,6,6]C[5a,6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|C<3>,1|N<2>,2|N<3>,3|C<2>}	C[5a,6](C[5a,6]N[5a,6,6]N[6])(C[5a,6]C[5a,6]C[6])(C[6]C[6]){1|B<4>,1|C<2>,1|C<3>,1|N<2>}	N[6](C[5a,6]N[5a,6,6]C[5a,6])2{1|B<4>,2|C<2>,4|C<3>}	130.1533	0.451	12	130.1533	0.204	12	130.1533	0.204	12	130.1533	0.204	12	129.1593	6.558	14	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	C[5a,6](C[5a,6]N[5a,6,6]N[6])(C[5a,6]C[5a,6]C[6])(C[6]C[6]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|C<2>,1|H<1>,1|N<2>,2|C<3>,2|I<1>,3|N<3>}	C[5a,6](C[5a,6]N[5a,6,6]N[6])(C[5a,6]C[5a,6]C[6])(C[6]C[6]H){1|Ge<6>,1|H<1>,1|N<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6]){1|Ge<6>,6|C<3>}	123.1110	0.000	1	123.1950	0.014	2	123.1950	0.014	2	123.1950	0.014	2	129.1593	6.558	14	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	C[5a,6](C[5a,6]N[5a,6,6]N[6])(C[5a,6]C[5a,6]C[6])(C[6]C[6]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	C[5a,6](C[5a,6]N[5a,6,6]N[6])(C[5a,6]C[5a,6]C[6])(C[6]C[6]H){1|Ge<6>,1|C<2>,1|C<3>,1|N<2>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6]){1|Ge<6>,6|C<3>}	123.2790	0.000	1	123.1950	0.014	2	123.1950	0.014	2	123.1950	0.014	2	129.1593	6.558	14	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:N[6a]-2:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]N[6a])(N[6a]C[6a])	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|N<2>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]N[6a])(N[6a]C[6a]){1|B<4>,1|C<4>,3|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,2|N<2>,4|C<3>}	126.9600	0.000	1	126.9600	0.000	1	126.9600	0.000	1	128.9240	7.715	2	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:2:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:N[6a]-2:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]N[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]N[6a])(N[6a]C[6a,6a])	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]N[6a])(N[6]C[5a,6]){1|O<2>,2|C<3>,2|N<2>,2|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]N[6a])(N[6a]C[6a,6a]){1|B<4>,1|N<2>,3|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,1|N<2>,5|C<3>}	130.8880	0.000	1	130.8880	0.000	1	130.8880	0.000	1	128.9240	7.715	2	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[6,6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a]){2|Cu<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|Cu<2>,1|N<3>,2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a]){1|H<1>,2|N<3>,4|C<3>}	138.5700	0.000	1	138.5700	0.000	1	138.5700	0.000	1	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:N[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6]N[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6]){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6]N[5a]){1|N<3>,2|C<3>,3|N<2>}	130.5330	0.000	1	130.5330	0.000	1	128.8570	5.618	2	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:N[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6a]B[5a,6])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6]){1|B<4>,1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>,2|N<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6a]B[5a,6]){1|F<1>,1|O<2>,2|N<3>,4|C<3>}	127.1810	0.000	1	127.1810	0.000	1	128.8570	5.618	2	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:C[6,6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	C[5a,6a](C[5a,6a]C[5a,6]C[6,6a])(C[5a,6]N[5a,6,6]N[6])(C[6,6a]C[6,6a]O[6])	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](C[5a,6a]C[5a,6a]C[6,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,2|N<3>,2|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6,6a])(C[5a,6]N[5a,6,6]N[6])(C[6,6a]C[6,6a]O[6]){1|B<4>,1|N<2>,2|O<2>,3|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.4770	0.078	2	129.4770	0.006	2	129.4770	0.006	2	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(C[6a,6a]C[6a,6a]O[6a])(C[5a,6]N[5a,6,6]N[6])	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,2|N<3>,2|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(C[6a,6a]C[6a,6a]O[6a])(C[5a,6]N[5a,6,6]N[6]){1|B<4>,1|N<2>,2|O<2>,3|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.3632	0.530	4	130.3632	0.281	4	130.3632	0.281	4	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	C[6a,6a]-3:C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,1|O<2>,2|N<3>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a]){1|B<4>,1|N<2>,2|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.5750	1.220	6	130.5750	1.489	6	130.5750	1.489	6	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|C<2>,1|F<1>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|B<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	127.4950	0.260	2	126.8780	0.376	10	126.8780	0.376	10	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|B<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	126.4677	0.720	4	126.8780	0.376	10	126.8780	0.376	10	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|H<1>,1|N<3>,6|C<3>}	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|B<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	126.9720	0.522	2	126.8780	0.376	10	126.8780	0.376	10	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6]N[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|B<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	126.9875	0.107	2	126.8780	0.376	10	126.8780	0.376	10	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6]-3:C[5,6]-3:	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[5,6])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]N[6])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5,6]N[5,6]S[5])	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[5,6]){1|H<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]N[6])(C[6a]C[6a]H){1|B<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5,6]N[5,6]S[5]){1|B<4>,5|C<3>}	125.6883	0.134	3	125.6883	0.018	3	125.6883	0.018	3	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-3:	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[6,6])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]N[6])(C[6a]C[6a]H)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6]N[6,6]C[6])	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[6,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]N[6])(C[6a]C[6a]H){1|B<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6]N[6,6]C[6]){1|B<4>,1|H<1>,5|C<3>}	126.0445	0.504	2	126.0445	0.254	2	126.0445	0.254	2	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6a]-3:C[6a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6]N[5a,6]N[6])	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5a,6]N[5a,6]C[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a,6]N[5a,6]N[6]){1|B<4>,1|H<1>,6|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5a,6]N[5a,6]C[5a]){1|B<4>,6|C<3>}	128.6300	0.000	1	128.6300	0.000	1	128.6300	0.000	1	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5,5a,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5,5a,6]N[6])(C[5a,6a]C[5,5a]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5,5a,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6a])	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	C[5a,6a](C[5a,6]N[5,5a,6]N[6])(C[5a,6a]C[5,5a]C[6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|P<6>,3|C<3>}	N[6](C[5a,6]N[5,5a,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6a]){1|P<6>,6|C<3>}	128.5410	0.115	2	128.5410	0.013	2	128.5410	0.013	2	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5,6]N[5,6,6]C[5])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5,6]){1|Cl<1>,1|C<4>,1|F<1>,1|N<2>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F){1|B<4>,1|N<2>,2|C<3>,2|F<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5,6]N[5,6,6]C[5]){1|B<4>,3|C<4>,4|C<3>}	129.6120	0.171	2	129.6120	0.029	2	129.6120	0.029	2	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]Cl)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]Cl){2|Cl<1>,1|B<4>,1|N<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.8053	0.545	3	130.6287	0.571	15	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]Cl)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]Cl){2|Cl<1>,1|B<4>,1|N<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.8346	0.665	12	130.6287	0.571	15	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F){1|B<4>,1|N<2>,2|C<3>,2|F<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.8847	0.733	6	130.0786	0.714	72	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F){1|B<4>,1|N<2>,2|C<3>,2|F<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.9993	0.526	7	130.0786	0.714	72	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F){1|B<4>,1|N<2>,2|C<3>,2|F<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.3140	0.951	42	130.0786	0.714	72	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<2>,2|F<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]F){1|B<4>,1|N<2>,2|C<3>,2|F<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.5982	0.413	17	130.0786	0.714	72	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.7877	0.402	3	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|C<2>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.9187	0.698	24	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|C<4>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.1668	0.587	12	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|F<1>,1|H<1>,1|N<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.9798	0.642	18	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.8566	0.287	18	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Cl<1>,1|B<4>,1|H<1>,1|N<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.8677	0.659	6	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.6473	0.384	3	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,1|N<2>,5|C<3>}	129.3370	0.000	1	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.3120	0.000	1	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.1314	0.809	319	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Cl<1>,1|B<4>,1|H<1>,1|N<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.7740	1.063	6	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.3814	0.668	5	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|B<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	129.7858	0.927	12	130.1359	0.627	428	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]S)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]S){1|B<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	131.9360	0.129	2	131.9360	0.017	2	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Ge<6>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6]){1|Ge<6>,6|C<3>}	123.3910	0.031	2	123.3910	0.001	2	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Ge<6>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Ge<6>,6|C<3>}	123.8830	1.060	4	123.4529	0.421	16	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Ge<4>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Ge<4>,6|C<3>}	123.0902	0.272	4	123.4529	0.421	16	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,5|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Ge<6>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Ge<6>,6|C<3>}	123.3960	0.674	4	123.4529	0.421	16	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Ge<6>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Ge<6>,6|C<3>}	123.4425	0.160	4	123.4529	0.421	16	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Fe<8>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|In<5>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|In<5>,6|C<3>}	123.1522	0.330	8	123.1522	0.109	8	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Si<6>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Si<6>,6|C<3>}	122.3489	0.519	106	122.3417	0.261	110	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|Si<6>,1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Si<6>,6|C<3>}	122.1517	0.193	4	122.3417	0.261	110	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]S)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<2>,1|S<2>,2|O<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]S){1|Si<6>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Si<6>,6|C<3>}	122.9015	0.430	4	122.9015	0.184	4	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5,5a,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6a])	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,1|P<6>,2|C<3>}	N[6](C[5a,6]N[5,5a,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6a]){1|P<6>,6|C<3>}	124.4650	0.570	2	124.4650	0.325	2	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	C[5a,6a](C[5a,6]N[5a,6,6]N[6])(C[5a,6a]C[5a,6]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,1|P<6>,2|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|P<6>,6|C<3>}	124.4335	0.207	2	124.4335	0.043	2	128.5043	10.350	661	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(C[5a,6]N[5a,6,6]N[6])(C[6a]C[6a]H)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(C[5a,6]N[5a,6,6]N[6])(C[6a]C[6a]H){1|B<4>,1|H<1>,1|N<2>,3|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	130.2078	1.174	6	130.2078	1.379	6	130.2078	1.379	6	128.5265	10.100	702	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:S[6]-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(N[6]S[6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)	N[6](C[5a,6]C[5a,6a]C[5a,6])(S[6]C[6,6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(N[6]S[6]){1|H<1>,2|O<1>,5|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H){1|H<1>,1|S<4>,4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(S[6]C[6,6a]OO){5|C<3>}	124.6590	0.000	1	124.6590	0.000	1	124.6590	0.000	1	124.6590	0.000	1	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a,6a]	N[6]	3:3:2:	3:3:3:	4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5,3x6]-4:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[5,3x6])	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[5,3x6]){2|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6]C[5a,6]N[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6]){1|N<3>,9|C<3>}	127.4585	0.470	2	127.4585	0.221	2	127.4585	0.221	2	127.4585	0.221	2	128.5192	10.065	707	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:2:3:	3:4:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[6]-4:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6])	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]){1|N<2>,2|C<4>,3|H<1>}	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|H<1>,2|C<4>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	133.9280	0.270	4	133.9280	0.073	4	133.9280	0.073	4	133.9280	0.073	4	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[6a]-3:O[5a]-2:	C[5a,6]-3:N[6]-2:	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[6a]O[5a])(N[6]N[6])	C[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(O[5a]C[5a])	N[6](C[5a,6]C[5a,6]C[5a])(N[6]N[6])	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[6a]O[5a])(N[6]N[6]){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(N[6]N[6]){1|O<2>,2|C<3>,2|C<4>}	126.7880	0.000	1	126.7880	0.000	1	126.7880	0.000	1	126.7880	0.000	1	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH)	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCH){1|B<4>,1|C<3>,1|N<2>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,1|C<4>,5|C<3>}	128.1260	0.000	1	128.1260	0.000	1	128.1260	0.000	1	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C[6a])(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<2>,1|O<2>,2|N<3>,4|C<3>}	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C[6a])(C[6a]C[6a]2){1|B<4>,1|N<2>,2|H<1>,5|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,6|C<3>}	128.2975	0.438	6	128.2975	0.192	6	128.6576	1.067	7	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]N[5a,6]C[5a])	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]N[5a,6]C[5a]){1|B<4>,6|C<3>}	130.8180	0.000	1	130.8180	0.000	1	128.6576	1.067	7	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]Br)(C[6]C[6]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6]){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]Br)(C[6]C[6]2){1|B<4>,1|C<2>,2|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	126.2420	0.781	2	126.2420	0.609	2	126.2420	0.609	2	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]B[6,6]C[5a])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]N[5a,6]C[5a])	C[5a,6](N[5a,6]B[6,6]C[5a])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]N[5a,6]C[5a]){1|B<4>,6|C<3>}	125.9130	0.000	1	125.9130	0.000	1	126.3825	0.598	28	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	125.5550	0.000	1	125.5550	0.000	1	126.3825	0.598	28	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C[6])(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C[6])(C[6a]C[6a]2){1|B<4>,2|H<1>,6|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	125.7270	0.000	1	125.7270	0.000	1	126.3825	0.598	28	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|Br<1>,1|B<4>,1|H<1>,6|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	126.4790	0.000	1	126.4790	0.000	1	126.3825	0.598	28	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5a,6]N[5a,6]C[5a])	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,1|H<1>,5|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5a,6]N[5a,6]C[5a]){1|B<4>,6|C<3>}	124.7650	0.000	1	124.7650	0.000	1	126.3825	0.598	28	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|C<2>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	126.4025	0.118	2	126.5335	0.530	23	126.3825	0.598	28	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	126.6497	0.782	17	126.5335	0.530	23	126.3825	0.598	28	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,6|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	126.1050	0.539	4	126.5335	0.530	23	126.3825	0.598	28	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]N[6])(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]N[6])(C[6a]C[6a]2){1|B<4>,2|H<1>,6|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	124.5640	0.228	2	124.5640	0.052	2	124.5640	0.052	2	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	C[5a,6]-3:C[6,6]-3:	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[6,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(C[6a]C[6a]2)	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6]N[6,6]C[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[6,6]){1|N<3>,2|F<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(C[6a]C[6a]2){1|B<4>,3|H<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6]N[6,6]C[6]){1|B<4>,1|O<2>,5|C<3>}	124.7030	0.072	2	124.7030	0.005	2	124.7030	0.005	2	126.6299	1.761	42	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH)	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH){1|B<4>,1|C<3>,1|N<2>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,1|C<4>,5|C<3>}	129.1380	0.000	1	128.2474	0.774	11	128.2474	0.774	11	128.2474	0.774	11	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH)	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH){1|B<4>,1|C<3>,1|N<2>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,2|C<4>,4|C<3>}	128.2531	0.870	9	128.2474	0.774	11	128.2474	0.774	11	128.2474	0.774	11	127.4427	4.977	58	128.3581	9.961	794
727	727	914	0:SP2_SP2_SP2	C[5a,6]	C[5a]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH)	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|N<2>,1|O<2>,2|C<3>,2|N<3>}	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH){1|B<4>,1|C<3>,1|N<2>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,2|C<4>,4|C<3>}	127.3050	0.000	1	128.2474	0.774	11	128.2474	0.774	11	128.2474	0.774	11	127.4427	4.977	58	128.3581	9.961	794
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O){1|C<3>,1|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|N<2>,2|C<3>}	123.7135	0.625	8	123.7135	0.391	8	123.9054	0.674	9	123.9054	0.674	9	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]O[5a])(N[6]C[6]){3|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]O[5a])(C[6]N[6]N){1|C<3>,1|O<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	125.4410	0.000	1	125.4410	0.000	1	123.9054	0.674	9	123.9054	0.674	9	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:2:	3:3:2:	3:3:	C[5a,6]-3:N[6]-2:N[5a]-2:	C[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[6,6a]-3:	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a])(N[5a]O[5a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a]H)(N[5a]O[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]N[6a])	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a])(N[5a]O[5a]){1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[6]C[6,6a]H)(N[5a]O[5a]){1|C<3>,1|N<2>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]N[6a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|N<2>}	123.8940	0.000	1	123.8940	0.000	1	123.8940	0.000	1	123.8940	0.000	1	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Cu)(C[6]N[6]S)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|Cu<4>,1|N<3>,1|S<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Cu)(C[6]N[6]S){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|H<1>,1|N<3>,2|C<3>}	124.6110	0.000	1	124.6110	0.000	1	126.2818	2.307	5	126.2818	2.307	5	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){2|H<1>,3|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,1|H<1>,1|O<2>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|N<3>,1|O<2>,2|C<3>}	127.8530	0.000	1	127.8530	0.000	1	126.2818	2.307	5	126.2818	2.307	5	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|N<3>,1|S<1>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|H<1>,1|N<3>,2|C<3>}	126.8480	1.503	2	126.8480	2.260	2	126.2818	2.307	5	126.2818	2.307	5	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:2:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ru)(C[6]N[6]S)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|Ru<9>,1|H<1>,1|S<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]Ru)(C[6]N[6]S){1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|H<1>,1|N<3>,2|C<3>}	125.2490	0.000	1	125.2490	0.000	1	126.2818	2.307	5	126.2818	2.307	5	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	127.8593	0.330	11	127.6844	0.212	14	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|C<4>}	127.0430	0.210	3	127.6844	0.212	14	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|O<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	128.1570	0.167	2	128.1570	0.028	2	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|O<2>,2|N<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	127.2970	0.529	7	127.2970	0.279	7	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]O){1|C<3>,1|C<4>,1|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<4>,1|N<2>,2|C<3>}	128.7297	0.224	3	128.7297	0.050	3	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<1>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|H<1>}	130.9090	0.000	1	127.4018	0.965	30	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<2>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|H<1>}	126.4710	0.000	1	127.4018	0.965	30	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|H<1>}	127.3098	0.735	28	127.4018	0.965	30	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|H<1>,3|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|N<2>,2|C<3>,2|H<1>}	128.4615	0.482	2	128.4615	0.232	2	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]S)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<3>,1|S<1>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]S){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|H<1>}	127.3445	0.111	2	127.3445	0.012	2	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]Pt)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]Pt)(N[6]C[6]){1|N<2>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|Pt<4>,1|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|Pt<4>,1|H<1>,1|N<2>,2|C<3>}	125.2820	0.000	1	125.2820	0.000	1	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|H<1>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]N[6]N){1|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<3>,2|C<4>,2|N<2>}	127.5158	0.276	5	127.5158	0.076	5	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]H)(N[6]C[6]){3|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]N[6]N){1|C<3>,1|H<1>,1|O<2>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<3>,1|H<1>,1|O<2>,2|N<2>}	127.9360	0.000	1	127.9360	0.000	1	127.5467	0.703	67	127.5467	0.703	67	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:3:	3:4:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CC)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]C){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CC){1|H<1>,1|N<2>,3|C<3>}	128.5850	0.000	1	128.5850	0.000	1	128.5850	0.000	1	128.5850	0.000	1	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:S[6]-2:	C[5a,6]-3:C[6,6a]-3:	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a])	C[5a,6](C[5a,6]C[5a,6]S[6])(C[5a,6]N[5a]N[6])(S[6]C[6,6a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a]){1|N<2>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[6])(C[5a,6]N[5a]N[6])(S[6]C[6,6a]){1|H<1>,1|N<2>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a]){1|S<2>,2|H<1>,4|C<3>}	129.8035	0.554	2	129.8035	0.307	2	129.8035	0.307	2	127.2784	9.071	7	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:S[6]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]S[6])(N[5a]N[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(S[6]S[6])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]S[6]C)	C[5a,6](C[5a,6]C[5a]S[6])(N[5a]N[5a]C)(N[6]C[6]){1|C<2>,1|C<4>,1|S<2>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(S[6]S[6]){1|C<3>,1|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]S[6]C){1|C<3>,1|C<4>,1|N<2>,1|S<2>}	131.2190	0.000	1	131.2190	0.000	1	131.2190	0.000	1	127.2784	9.071	7	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[6,6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6,6]H)	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]C[5a]H)(N[6]C[6]){2|H<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6,6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	126.3800	0.000	1	126.3800	0.000	1	126.3800	0.000	1	127.2784	9.071	7	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]N[6])(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]N[6])(N[5a]C[5a]){1|Rh<8>,1|C<4>,1|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|Rh<8>,1|C<4>,1|N<2>,2|C<3>}	125.9360	0.000	1	125.9360	0.000	1	125.9360	0.000	1	127.2784	9.071	7	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6])	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6]){1|N<2>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6]){1|N<2>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a]){1|H<1>,2|C<3>,3|N<2>}	124.3780	0.000	1	124.3780	0.000	1	124.3780	0.000	1	127.2784	9.071	7	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6])	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6]N[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6]){1|N<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6]){1|N<2>,1|N<3>,2|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6]N[5a]){1|N<3>,2|C<3>,3|N<2>}	123.4290	0.000	1	123.4290	0.000	1	123.4290	0.000	1	127.2784	9.071	7	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]S)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]){1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]S)(C[6]N[6]N){3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O){1|N<2>,4|C<3>}	127.1205	0.250	2	127.1205	0.062	2	127.1265	0.293	4	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|N<3>,1|S<1>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S){1|C<3>,1|C<4>,1|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	127.7710	0.000	1	127.1325	0.815	2	127.1265	0.293	4	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|N<3>,1|S<1>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S){1|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|C<4>}	126.4940	0.000	1	127.1325	0.815	2	127.1265	0.293	4	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]C)(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	127.4800	0.000	1	127.4800	0.000	1	126.9821	0.864	15	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,3|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	128.2190	0.000	1	128.2190	0.000	1	126.9821	0.864	15	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){2|N<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<3>,2|C<3>,2|H<1>}	126.9181	0.921	12	126.9181	0.849	12	126.9821	0.864	15	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<3>,1|S<1>,3|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S){1|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<3>,2|C<3>,2|H<1>}	126.0150	0.000	1	126.0150	0.000	1	126.9821	0.864	15	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[5a,6]-3:C[6,6a]-3:	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]C[6,6a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a]C)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]C[6,6a]){1|C<4>,4|C<3>}	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a]C){1|C<4>,1|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	126.4400	0.000	1	126.4400	0.000	1	126.4400	0.000	1	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6,6a]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a])	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]Cu)(N[6]C[6,6a]Cu)	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]C[6,6a]){2|Cu<2>,1|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]Cu)(N[6]C[6,6a]Cu){4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a]){1|H<1>,2|N<3>,4|C<3>}	114.0700	0.000	1	114.0700	0.000	1	114.0700	0.000	1	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:N[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]B[5a,6]S)	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6a]B[5a,6])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(N[6]N[5a,6]){1|B<4>,1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]B[5a,6]S){1|F<1>,1|N<3>,1|O<2>,2|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6a]B[5a,6]){1|F<1>,1|O<2>,2|N<3>,4|C<3>}	125.1610	0.000	1	125.1610	0.000	1	125.1610	0.000	1	126.3140	8.265	22	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[6,6a]-3:C[5a]-3:	C[5a,6]-3:S[6]-4:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(N[6]S[6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[6a])	N[6](C[5a,6]C[5a,6a]C[5a,6])(S[6]C[6,6a]OO)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]C[5a])(N[6]S[6]){1|H<1>,2|O<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,1|S<4>,6|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(S[6]C[6,6a]OO){5|C<3>}	128.5800	0.000	1	128.5800	0.000	1	128.5800	0.000	1	128.5800	0.000	1	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:3:	4:3:	C[5a,6a]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5,3x6]-4:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[5,3x6])	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(C[6]C[5,3x6]H)	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6])	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(N[6]C[5,3x6]){2|C<4>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(C[6]C[5,3x6]H){1|C<4>,4|C<3>}	N[6](C[5,3x6]C[5,6,6a]2C[5,3x6])(C[5a,6]C[5a,6a]C[5a,6]){1|N<3>,9|C<3>}	126.9180	0.188	2	126.9180	0.035	2	126.9180	0.035	2	126.9180	0.035	2	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:4:	3:2:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:N[6]-2:	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[6a]O[5a])(N[6]N[6])	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[6a]O[5a])(C[6]C[6a]N[6]H)	N[6](C[5a,6]C[5a,6]C[5a])(N[6]N[6])	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[6a]O[5a])(N[6]N[6]){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[6a]O[5a])(C[6]C[6a]N[6]H){1|C<4>,1|N<2>,5|C<3>}	N[6](C[5a,6]C[5a,6]C[5a])(N[6]N[6]){1|O<2>,2|C<3>,2|C<4>}	125.0110	0.000	1	125.0110	0.000	1	125.0110	0.000	1	125.0110	0.000	1	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]C[6]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6])	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]C[6]HH){2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	128.0300	0.000	1	128.0300	0.000	1	127.9775	0.006	2	127.9775	0.006	2	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]N[6]CS)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]C)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|C<4>,1|N<3>,1|S<2>,2|C<2>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(C[6]N[6]CS){1|C<4>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]C){1|N<2>,2|C<3>,2|C<4>}	127.9250	0.000	1	127.9250	0.000	1	127.9775	0.006	2	127.9775	0.006	2	126.9377	3.638	119	126.9377	3.638	119
727	727	914	6:SP2_SP2_SP2	C[5a,6]	C[5a,6]	N[6]	3:3:2:	4:3:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a]C)(N[6]C[6])	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a]C)(N[6]C[6]){1|S<2>,2|H<1>,2|N<3>}	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H){1|N<2>,2|C<4>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<3>,1|N<2>,3|C<4>}	127.6800	0.000	1	127.6800	0.000	1	127.6800	0.000	1	127.6800	0.000	1	126.9377	3.638	119	126.9377	3.638	119
727	727	916	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[5,5]	3:3:3:	3:3:3:	3:3:4:	O[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:Ga[5,5]-4:	C[5,6a](O[5,5]C[5,6a]Ga[5,5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]O[5,5]C[6a])(N[5]Ga[5,5]C[5])(C[6a]C[6a]H)	O[5,5](C[5,6a]C[5,6a]C[6a])2(Ga[5,5]N[5]2N)	C[5,6a](O[5,5]C[5,6a]Ga[5,5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	C[5,6a](C[5,6a]O[5,5]C[6a])(N[5]Ga[5,5]C[5])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|N<3>,3|H<1>}	O[5,5](C[5,6a]C[5,6a]C[6a])2(Ga[5,5]N[5]2N){2|C<4>,2|H<1>,4|C<3>}	114.6260	0.139	2	114.6260	0.019	2	114.9023	0.134	4	114.9023	0.134	4	114.9023	0.134	4	111.0847	13.407	9
727	727	916	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[5,5]	3:3:3:	3:3:3:	3:3:4:	O[5,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:Ga[5,5]-4:	C[5,6a](O[5,5]C[5,6a]Ga[5,5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]O[5,5]C[6a])(N[5]Ga[5,5]C[6a])(C[6a]C[6a]H)	O[5,5](C[5,6a]C[5,6a]C[6a])2(Ga[5,5]N[5]2C)	C[5,6a](O[5,5]C[5,6a]Ga[5,5])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]O[5,5]C[6a])(N[5]Ga[5,5]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O[5,5](C[5,6a]C[5,6a]C[6a])2(Ga[5,5]N[5]2C){2|H<1>,6|C<3>}	115.1785	0.278	2	115.1785	0.077	2	114.9023	0.134	4	114.9023	0.134	4	114.9023	0.134	4	111.0847	13.407	9
727	727	916	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[5,6,6]	3:3:3:	3:3:2:	3:4:4:	O[5,6,6]-3:C[6a,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[6a,6a]-3:O[5]-2:	C[5,6a]-3:B[5,6,6]-4:B[6,6]-4:	C[5,6a](O[5,6,6]B[5,6,6]B[6,6])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]O[5])	C[5,6a](C[5,6a]C[6a,6a]O[5,6,6])(C[6a,6a]C[6a,6a]C[6a])(O[5]B[5,6,6])	O[5,6,6](C[5,6a]C[6a,6a]C[5,6a])(B[5,6,6]N[6,6]2O[5])(B[6,6]N[6,6]2O)	C[5,6a](O[5,6,6]B[5,6,6]B[6,6])(C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]O[5]){1|H<1>,1|O<2>,4|C<3>,4|N<3>}	C[5,6a](C[5,6a]C[6a,6a]O[5,6,6])(C[6a,6a]C[6a,6a]C[6a])(O[5]B[5,6,6]){1|B<4>,1|H<1>,2|N<3>,4|C<3>}	O[5,6,6](C[5,6a]C[6a,6a]C[5,6a])(B[5,6,6]N[6,6]2O[5])(B[6,6]N[6,6]2O){4|C<4>,5|C<3>}	106.8350	0.000	1	106.8350	0.000	1	106.8350	0.000	1	106.8350	0.000	1	106.8350	0.000	1	111.0847	13.407	9
727	727	916	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	O[5]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:O[5]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a]C[6a])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H)	O[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)	C[5,6a](C[5,6a]C[5,6a]C[6a])(O[5]C[5,6a]C[6a])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]O[5])(C[6a]C[6a]H){3|H<1>,4|C<3>}	O[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2){4|H<1>,6|C<3>}	108.3295	0.210	4	108.3295	0.044	4	108.3295	0.044	4	108.3295	0.044	4	108.3295	0.044	4	111.0847	13.407	9
727	727	919	5:SP2_SP2_SP3	C[5,6a]	C[5,6a]	S[3,5]	3:3:3:	3:2:3:	3:7:2:	S[3,5]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:S[5]-2:C[6a]-3:	C[5,6a]-3:Nb[3,3x5]-7:S[3]-2:	C[5,6a](S[3,5]Nb[3,3x5]S[3])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]S[3,5]C[6a])(S[5]Nb[3,3x5])(C[6a]C[6a]H)	S[3,5](C[5,6a]C[5,6a]C[6a])(Nb[3,3x5]S[3]S[5]5)(S[3]Nb[3,3x5])	C[5,6a](S[3,5]Nb[3,3x5]S[3])(C[5,6a]C[6a]S[5])(C[6a]C[6a]H){1|C<3>,2|H<1>,4|S<2>}	C[5,6a](C[5,6a]S[3,5]C[6a])(S[5]Nb[3,3x5])(C[6a]C[6a]H){1|C<3>,2|H<1>,5|S<2>}	S[3,5](C[5,6a]C[5,6a]C[6a])(Nb[3,3x5]S[3]S[5]5)(S[3]Nb[3,3x5]){1|H<1>,6|C<3>}	120.4100	0.000	1	120.4100	0.000	1	120.4100	0.000	1	120.4100	0.000	1	120.4100	0.000	1	120.4100	0.000	1
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Se	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H)	Se(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC[6a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	Se(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	126.7170	0.000	1	127.1115	0.311	2	127.1115	0.311	2	127.5067	0.624	3	126.1350	9.772	5	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Se	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H)	Se(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC[6a]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H){1|C<3>,1|O<2>,3|H<1>}	Se(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	127.5060	0.000	1	127.1115	0.311	2	127.1115	0.311	2	127.5067	0.624	3	126.1350	9.772	5	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Se	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:Se-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(SeC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Se)(C[6a]C[6a]H)	Se(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(SeC[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Se)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,2|C<3>}	Se(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	128.2970	0.000	1	128.2970	0.000	1	128.2970	0.000	1	127.5067	0.624	3	126.1350	9.772	5	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Se	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H)	Se(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H){1|C<3>,4|H<1>}	Se(C[5a]C[5a,6a]C[5a])(CH3)	127.5220	0.000	1	127.5220	0.000	1	127.5220	0.000	1	124.0775	23.729	2	126.1350	9.772	5	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a,6a]	Se	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SeC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]Se)	Se(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SeC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]Se){1|C<3>,1|S<2>,2|H<1>}	Se(C[5a]C[5a,6a]C[5a])(CH3)	120.6330	0.000	1	120.6330	0.000	1	120.6330	0.000	1	124.0775	23.729	2	126.1350	9.772	5	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:2:2:	3:2:4:	3:2:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:Se-2:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SeSe)	C[5a](C[5a]S[5a]Se)(S[5a]C[5a])(CH3)	Se(C[5a]C[5a]S[5a])(SeC[5a])	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SeSe){1|O<1>}	C[5a](C[5a]S[5a]Se)(S[5a]C[5a])(CH3){1|O<1>}	Se(C[5a]C[5a]S[5a])(SeC[5a])	124.2885	0.750	2	124.2885	0.563	2	124.2885	0.563	2	124.2885	0.563	2	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:2:2:	3:3:1:	3:3:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a])	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H)	Se(C[5a]C[5a]S[5a])2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a]){1|Se<2>,1|H<1>}	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H){1|Se<2>}	Se(C[5a]C[5a]S[5a])2	127.3695	0.898	4	127.3695	0.806	4	127.3695	0.806	4	127.3695	0.806	4	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5])	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H)	Se(C[5a]C[5a]S[5a])(C[5]C[5]2Fe)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5]){2|H<1>}	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	Se(C[5a]C[5a]S[5a])(C[5]C[5]2Fe)	126.6810	1.032	2	126.6810	1.066	2	126.6810	1.066	2	126.6810	1.066	2	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:2:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-2:Se-2:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(SeC[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO)	Se(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(SeC[6a]){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO){1|H<1>,2|C<3>}	Se(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.9300	0.000	1	124.9300	0.000	1	124.9300	0.000	1	124.9300	0.000	1	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SeC)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO)	Se(C[5a]C[5a]S[5a])(CC[6a]HH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SeC){2|H<1>}	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO){1|H<1>}	Se(C[5a]C[5a]S[5a])(CC[6a]HH)	126.9040	0.000	1	126.9040	0.000	1	126.9040	0.000	1	126.9040	0.000	1	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:2:1:	3:4:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SeC)	C[5a](C[5a]C[5a,6a]Se)(S[5a]C[5a,6a])(H)	Se(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SeC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Se)(S[5a]C[5a,6a])(H){2|C<3>}	Se(C[5a]C[5a,6a]C[5a])(CH3)	126.9830	0.000	1	126.9830	0.000	1	126.9830	0.000	1	126.9830	0.000	1	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:2:3:	3:2:	N[5a,6a]-3:C[5a]-3:Se-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:Se-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeSe)	C[5a](C[5a]N[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2)	Se(C[5a]N[5a,6a]C[5a])(SeC[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeSe){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	Se(C[5a]N[5a,6a]C[5a])(SeC[5a])	131.7945	0.822	2	131.7945	0.676	2	131.7945	0.676	2	131.7945	0.676	2	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a])	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]){1|H<1>}	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	122.3210	0.000	1	122.3210	0.000	1	122.3210	0.000	1	130.6768	22.039	5	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:Se-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeC[5a])	C[5a](C[5a]N[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2)	Se(C[5a]N[5a,6a]C[5a])2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeC[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	Se(C[5a]N[5a,6a]C[5a])2	132.7657	0.542	4	132.7657	0.294	4	132.7657	0.294	4	130.6768	22.039	5	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SeC[5])	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3)	Se(C[5a]C[5a]2)(C[5]C[5]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SeC[5]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	Se(C[5a]C[5a]2)(C[5]C[5]2)	123.1430	0.000	1	123.1430	0.000	1	124.9515	6.541	2	124.9515	6.541	2	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5]-3:	C[5a](C[5a]N[5a]C)2(SeC[5])	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3)	Se(C[5a]C[5a]2)(C[5]C[5]2)	C[5a](C[5a]N[5a]C)2(SeC[5]){1|H<1>}	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	Se(C[5a]C[5a]2)(C[5]C[5]2)	126.7600	0.000	1	126.7600	0.000	1	124.9515	6.541	2	124.9515	6.541	2	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC[6a])	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H)	Se(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC[6a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H){2|C<3>}	Se(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	125.5705	0.097	2	125.5705	0.009	2	125.5705	0.009	2	125.1090	0.735	4	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a])	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]){1|H<1>}	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H){1|C<3>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	125.4670	0.000	1	125.4670	0.000	1	125.4670	0.000	1	125.1090	0.735	4	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(SeC[6a])	C[5a](C[5a]C[5a]Se)(N[5a]C[5a]S)(H)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(SeC[6a]){1|C<4>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]Se)(N[5a]C[5a]S)(H){1|C<3>,1|C<4>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	123.8280	0.000	1	123.8280	0.000	1	123.8280	0.000	1	125.1090	0.735	4	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:1:	3:4:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC)	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H)	Se(C[5a]C[5a,6a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H){2|C<3>}	Se(C[5a]C[5a,6a]C[5a])(CH3)	125.8260	0.000	1	125.8260	0.000	1	125.8260	0.000	1	125.8260	0.000	1	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])2(SeC[6a])	C[5a](C[5a]C[5a]Se)(C[6a]C[6a]2)(N[5a]N[5a])	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])2(SeC[6a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]Se)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	130.2380	0.000	1	130.2380	0.000	1	130.2380	0.000	1	130.2380	0.000	1	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(SeC[6a])	C[5a](C[5a]C[5a]Se)(C[5a]N[5a]C)(C[6a]C[6a]2)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(SeC[6a]){1|C<4>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]Se)(C[5a]N[5a]C)(C[6a]C[6a]2){1|S<4>,2|C<3>,3|H<1>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	127.7690	0.000	1	127.7690	0.000	1	127.7690	0.000	1	127.8523	13.306	3	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])2(SeC[6a])	C[5a](C[5a]C[5a]Se)(C[6a]C[6a]2)(N[5a]N[5a]H)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[6a]N[5a])2(SeC[6a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]Se)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	124.2470	0.000	1	124.2470	0.000	1	124.2470	0.000	1	127.8523	13.306	3	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SeC[5])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]Se)(N[5a]N[5a]H)	Se(C[5a]C[5a]2)(C[5]C[5]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(SeC[5]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]Se)(N[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	Se(C[5a]C[5a]2)(C[5]C[5]2)	131.5410	0.000	1	131.5410	0.000	1	131.5410	0.000	1	127.8523	13.306	3	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SeC[6a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Se)(CH3)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SeC[6a]){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Se)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<3>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	125.9790	0.000	1	125.9790	0.000	1	125.9790	0.000	1	126.1247	1.019	3	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5]-3:	C[5a](C[5a]N[5a]C)2(SeC[5])	C[5a](C[5a]C[5a]Se)(N[5a]N[5a]H)(CH3)	Se(C[5a]C[5a]2)(C[5]C[5]2)	C[5a](C[5a]N[5a]C)2(SeC[5]){1|H<1>}	C[5a](C[5a]C[5a]Se)(N[5a]N[5a]H)(CH3){1|C<4>}	Se(C[5a]C[5a]2)(C[5]C[5]2)	127.1990	0.000	1	127.1990	0.000	1	127.1990	0.000	1	126.1247	1.019	3	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:Se-2:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SeC[6a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Se)(CH3)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(SeC[6a]){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Se)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)	125.1960	0.000	1	125.1960	0.000	1	125.1960	0.000	1	126.1247	1.019	3	127.4108	9.410	33	127.2429	9.386	38
727	727	921	0:SP2_SP2_SP3	C[5a]	C[5a]	Se	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:Se-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SeC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CCHH)	Se(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SeC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CCHH){2|C<3>,2|H<1>}	Se(C[5a]C[5a]N[5a])(CC[6a]HH)	129.0150	0.000	1	129.0150	0.000	1	129.0150	0.000	1	129.0150	0.000	1	127.4108	9.410	33	127.2429	9.386	38
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	Br	3:2:1:	3:3:2:	3:	C[5,5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5])	Br(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5]){1|Br<1>,2|H<1>}	Br(C[5a]C[5,5a]S[5a])	126.9170	0.223	2	126.9170	0.050	2	126.9170	0.050	2	126.9170	0.050	2	127.3069	6.552	10	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	Br	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(Br)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]Si[5])(C[5a]S[5a]Br)	Br(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(Br){2|Si<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]Si[5])(C[5a]S[5a]Br){1|Si<4>,1|C<3>,1|H<1>,1|S<2>,2|C<4>}	Br(C[5a]C[5,5a]S[5a])	128.0163	0.498	3	128.0163	0.248	3	128.0163	0.248	3	129.1666	2.721	5	127.3069	6.552	10	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	Br	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(Br)	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]Br)(C[5]N[5]O)	Br(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|N<3>,1|O<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]Br)(C[5]N[5]O){1|Br<1>,1|C<3>,1|O<1>}	Br(C[5a]C[5,5a]S[5a])	130.8920	0.682	2	130.8920	0.465	2	130.8920	0.465	2	129.1666	2.721	5	127.3069	6.552	10	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	Br	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:Br-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(Br)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]Br)	Br(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(Br){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]Br){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	Br(C[5a]C[5,5a]C[5a])	123.4555	0.329	2	123.4555	0.108	2	123.4555	0.108	2	124.4673	3.125	3	127.3069	6.552	10	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:Br-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(Br)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(C[5]C[5]O)	Br(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(Br){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(C[5]C[5]O){3|C<3>,3|H<1>}	Br(C[5a]C[5a,6a]C[5,5a])	126.4910	0.000	1	126.4910	0.000	1	126.4910	0.000	1	124.4673	3.125	3	127.3069	6.552	10	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	Br	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(Br)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(Br){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|S<2>}	Br(C[5a]C[5a,5a]C[5a])	121.7670	0.000	1	121.7670	0.000	1	121.7670	0.000	1	121.7670	0.000	1	122.2849	1.738	16	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	Br	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(Br)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(Br){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,2|C<3>}	Br(C[5a]C[5a,5a]C[5a])	121.8320	0.000	1	121.8320	0.000	1	121.9239	1.437	8	121.9239	1.437	8	122.2849	1.738	16	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	Br	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(Br)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(Br){4|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,2|C<3>}	Br(C[5a]C[5a,5a]C[5a])	121.7033	1.983	3	121.7033	3.930	3	121.9239	1.437	8	121.9239	1.437	8	122.2849	1.738	16	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	Br	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,2|C<3>}	Br(C[5a]C[5a,5a]C[5a])	121.7637	0.471	3	122.1123	0.634	4	121.9239	1.437	8	121.9239	1.437	8	122.2849	1.738	16	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	Br	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|C<4>,2|C<3>}	Br(C[5a]C[5a,5a]C[5a])	123.1580	0.000	1	122.1123	0.634	4	121.9239	1.437	8	121.9239	1.437	8	122.2849	1.738	16	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	Br	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(Br)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(Br){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]Br){1|C<3>,1|S<2>,2|H<1>}	Br(C[5a]C[5a,5a]C[5a])	123.1340	1.933	2	123.1340	3.737	2	122.7714	2.174	7	122.7714	2.174	7	122.2849	1.738	16	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	Br	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(Br)	C[5a,5a](C[5a,5a]C[5a,5a]2)(C[5a,5a]S[5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(Br){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(C[5a,5a]S[5a]2)(C[5a]C[5a]Br){1|Si<4>,1|S<2>,2|C<3>}	Br(C[5a]C[5a,5a]C[5a])	121.6957	1.097	3	121.6957	1.204	3	122.7714	2.174	7	122.7714	2.174	7	122.2849	1.738	16	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	Br	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(Br)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]Br)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(Br){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]Br){1|Si<4>,1|S<2>,2|C<3>}	Br(C[5a]C[5a,5a]C[5a])	124.0225	0.187	2	124.0225	0.035	2	122.7714	2.174	7	122.7714	2.174	7	122.2849	1.738	16	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6,6]	Br	3:2:1:	3:4:3:	3:	C[5a,6,6]-3:S[5a]-2:Br-1:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(S[5a]C[5a])(Br)	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]S[5a]Br)	Br(C[5a]C[5a,6,6]S[5a])	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(S[5a]C[5a])(Br){1|C<3>,1|H<1>,3|C<4>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]S[5a]Br){1|C<3>,2|C<4>,5|H<1>}	Br(C[5a]C[5a,6,6]S[5a])	129.0405	0.556	2	129.0405	0.310	2	129.0405	0.310	2	129.0405	0.310	2	129.0405	0.310	2	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[5,6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[5,6]){1|Br<1>,1|H<1>,2|C<4>}	Br(C[5a]C[5a,6]S[5a])	126.1865	1.459	4	126.1865	2.128	4	126.1246	0.676	22	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6]){1|Br<1>,1|C<4>,2|H<1>}	Br(C[5a]C[5a,6]S[5a])	126.0116	0.788	8	126.1108	0.458	18	126.1246	0.676	22	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6]){1|Br<1>,1|H<1>,2|C<4>}	Br(C[5a]C[5a,6]S[5a])	126.0295	0.637	2	126.1108	0.458	18	126.1246	0.676	22	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|C<3>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	Br(C[5a]C[5a,6]S[5a])	126.1445	0.622	4	126.1108	0.458	18	126.1246	0.676	22	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6]){2|C<4>,2|H<1>}	Br(C[5a]C[5a,6]S[5a])	126.2720	1.093	2	126.1108	0.458	18	126.1246	0.676	22	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Si<4>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]Br)(O[6]C[6]){1|Si<4>,1|C<4>,2|H<1>}	Br(C[5a]C[5a,6]S[5a])	126.3605	0.631	2	126.1108	0.458	18	126.1246	0.676	22	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:S[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]Br)(S[6]C[6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|S<2>}	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]Br)(S[6]C[6]){1|Br<1>,1|C<3>,1|C<4>}	Br(C[5a]C[5a,6]S[5a])	124.6700	0.000	1	125.6560	1.087	4	125.6560	1.087	4	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:S[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]Br)(S[6]C[6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|S<2>}	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]Br)(S[6]C[6]){1|Br<1>,1|C<3>,1|H<1>}	Br(C[5a]C[5a,6]S[5a])	124.8460	0.000	1	125.6560	1.087	4	125.6560	1.087	4	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:S[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]Br)(S[6]C[6])	Br(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|S<2>}	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]Br)(S[6]C[6]){1|Br<1>,1|C<4>,2|H<1>}	Br(C[5a]C[5a,6]S[5a])	126.5540	0.143	2	125.6560	1.087	4	125.6560	1.087	4	126.0525	0.728	26	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|N<3>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br){1|Br<1>,2|F<1>,2|N<3>,3|C<3>}	Br(C[5a]C[5a,6]C[5a])	127.9040	0.000	1	129.1822	0.697	10	129.1822	0.697	10	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|S<2>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br){1|Br<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	Br(C[5a]C[5a,6]C[5a])	129.6775	0.723	2	129.1822	0.697	10	129.1822	0.697	10	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	Br(C[5a]C[5a,6]C[5a])	128.9380	0.000	1	129.1822	0.697	10	129.1822	0.697	10	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|B<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]Br){2|Br<1>,1|N<3>,2|F<1>,3|C<3>}	Br(C[5a]C[5a,6]C[5a])	129.2708	0.839	6	129.1822	0.697	10	129.1822	0.697	10	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]N[6,6]H)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|H<1>,2|N<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]N[6,6]H){1|Br<1>,1|B<4>,2|F<1>,2|N<3>}	Br(C[5a]C[5a,6]C[5a])	124.4200	0.000	1	125.0285	0.741	2	126.2701	6.540	8	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]N[6,6]H)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|B<4>,1|H<1>,1|N<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]N[6,6]H){2|Br<1>,1|B<4>,1|N<3>,2|F<1>}	Br(C[5a]C[5a,6]C[5a])	125.6370	0.000	1	125.0285	0.741	2	126.2701	6.540	8	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5,6]H)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(Br){1|B<4>,1|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5,6]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	Br(C[5a]C[5a,6]C[5a])	123.5820	0.000	1	123.6310	0.005	2	126.2701	6.540	8	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5,6]H)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(Br){1|B<4>,1|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5,6]H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	Br(C[5a]C[5a,6]C[5a])	123.6800	0.000	1	123.6310	0.005	2	126.2701	6.540	8	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5a,6]O)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br){1|B<4>,1|C<3>,2|O<2>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5a,6]O){1|Cl<1>,1|C<3>,1|N<3>,1|O<2>,2|F<1>}	Br(C[5a]C[5a,6]C[5a])	127.6790	3.439	2	128.2105	4.320	4	126.2701	6.540	8	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5a,6]O)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br){1|Cl<1>,1|B<4>,1|C<3>,1|O<2>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]Br)(C[6]C[5a,6]O){2|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	Br(C[5a]C[5a,6]C[5a])	128.7420	0.044	2	128.2105	4.320	4	126.2701	6.540	8	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br){1|Br<1>,1|Cl<1>,1|B<4>,1|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]Br){1|Br<1>,1|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	Br(C[5a]C[5a,6]C[5a])	130.3105	0.228	2	130.1790	0.160	4	130.1790	0.160	4	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br){2|Cl<1>,1|B<4>,1|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]Br){2|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	Br(C[5a]C[5a,6]C[5a])	130.0475	0.599	2	130.1790	0.160	4	130.1790	0.160	4	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(Br)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Br)(C[6]C[6]O)	Br(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(Br){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Br)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	Br(C[5a]C[5a,6a]C[5a,6])	127.2780	0.000	1	127.2780	0.000	1	127.0255	0.128	2	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(Br)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Br)(C[6]N[6]O)	Br(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(Br){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]Br)(C[6]N[6]O){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a,6])	126.7730	0.000	1	126.7730	0.000	1	127.0255	0.128	2	128.1979	4.806	24	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	Br	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(Br)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]HH)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(Br){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a,6]C[5a])	123.1940	0.000	1	123.1940	0.000	1	123.1940	0.000	1	123.1940	0.000	1	127.0061	4.020	51	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:2:1:	3:3:2:	3:	C[5a,6a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(Br)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]Br)(N[6a]C[6a])	Br(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]Br)(N[6a]C[6a]){1|Br<1>,1|C<3>,1|C<4>}	Br(C[5a]C[5a,6a]S[5a])	126.8110	0.000	1	126.8110	0.000	1	126.7685	0.004	2	126.7685	0.004	2	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:2:1:	3:3:2:	3:	C[5a,6a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]Br)(N[6a]C[6a])	Br(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(Br){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]S[5a]Br)(N[6a]C[6a]){1|N<2>,1|N<3>,1|O<1>}	Br(C[5a]C[5a,6a]S[5a])	126.7260	0.000	1	126.7260	0.000	1	126.7685	0.004	2	126.7685	0.004	2	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	Br(C[5a]C[5a,6a]N[5a])	126.7590	0.000	1	126.5110	0.308	6	126.5653	0.206	9	126.6492	0.254	10	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	Br(C[5a]C[5a,6a]N[5a])	126.6417	0.752	3	126.5110	0.308	6	126.5653	0.206	9	126.6492	0.254	10	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H){2|C<3>,2|H<1>}	Br(C[5a]C[5a,6a]N[5a])	126.1910	0.300	2	126.5110	0.308	6	126.5653	0.206	9	126.6492	0.254	10	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Br)(C[6a]N[6a]N)	Br(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Br)(C[6a]N[6a]N){1|C<3>,1|C<4>}	Br(C[5a]C[5a,6a]N[5a])	126.6430	0.226	2	126.6430	0.051	2	126.5653	0.206	9	126.6492	0.254	10	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Br)(C[6a]N[6a]O)	Br(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(Br){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Br)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	Br(C[5a]C[5a,6a]N[5a])	126.7360	0.000	1	126.7360	0.000	1	126.5653	0.206	9	126.6492	0.254	10	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:Br-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(Br)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(Br){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]Br)(C[6a]C[6a]H){1|H<1>,3|C<3>}	Br(C[5a]C[5a,6a]N[5a])	127.4040	0.000	1	127.4040	0.000	1	127.4040	0.000	1	126.6492	0.254	10	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(N[6a]C[6a])	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(Br){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(N[6a]C[6a]){1|Cl<1>,1|C<4>,1|N<2>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	124.6715	0.139	2	124.6715	0.019	2	124.6715	0.019	2	125.7426	8.284	5	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(Br)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(N[6a]C[6a])	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(Br){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(N[6a]C[6a]){1|C<3>,1|H<1>,2|C<4>}	Br(C[5a]C[5a,6a]C[5a])	123.7920	0.000	1	124.2640	0.446	2	124.2640	0.446	2	125.7426	8.284	5	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(Br)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(N[6a]C[6a])	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(Br){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(N[6a]C[6a]){1|C<3>,3|C<4>}	Br(C[5a]C[5a,6a]C[5a])	124.7360	0.000	1	124.2640	0.446	2	124.2640	0.446	2	125.7426	8.284	5	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]C[6])(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(N[6a]C[6a])	Br(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]C[6])(Br){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]Br)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	Br(C[5a]C[5a,6a]N[5a])	130.8420	0.000	1	130.8420	0.000	1	130.8420	0.000	1	125.7426	8.284	5	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(Br)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(Br){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]Br)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a,6a]C[5,5a])	126.2150	0.000	1	126.2150	0.000	1	126.2150	0.000	1	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(Br)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(Br){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]Br)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a,6])	125.6350	0.000	1	124.7320	1.631	2	124.7320	1.631	2	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(Br)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(Br){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]Br)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a,6])	123.8290	0.000	1	124.7320	1.631	2	124.7320	1.631	2	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(Br){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]Br){1|Br<1>,1|C<4>,1|H<1>,1|S<2>,2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	125.5140	0.000	1	125.5140	0.000	1	125.5140	0.000	1	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	123.8880	0.748	10	123.8880	0.560	10	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	126.2200	0.000	1	125.4473	0.640	3	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	125.5000	0.000	1	125.4473	0.640	3	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|Br<1>,1|C<3>,3|H<1>}	Br(C[5a]C[5a,6a]C[5a])	124.6220	0.000	1	125.4473	0.640	3	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]Br)(C[6a]N[6a]N)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){1|C<4>,1|N<2>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]Br)(C[6a]N[6a]N){1|C<3>,1|C<4>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	126.5170	0.000	1	126.5170	0.000	1	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	124.9955	0.135	2	125.0480	0.025	5	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	125.1935	0.009	2	125.0480	0.025	5	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	124.8620	0.000	1	125.0480	0.025	5	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(Br)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(Br){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|C<3>,1|S<4>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	124.7620	0.000	1	124.7620	0.000	1	124.5871	0.966	20	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(Br)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(Br){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]Br)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	Br(C[5a]C[5a,6a]C[5a])	123.0660	0.000	1	123.0660	0.000	1	123.7410	0.911	2	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(Br)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(Br){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]Br)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Br(C[5a]C[5a,6a]C[5a])	124.4160	0.000	1	124.4160	0.000	1	123.7410	0.911	2	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(Br)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(N[6a]C[6a]H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(Br){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]Br)(N[6a]C[6a]H){1|H<1>,1|O<1>,2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	126.4430	0.000	1	126.4430	0.000	1	126.4430	0.000	1	124.6985	1.115	27	125.3546	2.268	44	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(Br)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(Br){1|C<3>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H){1|C<3>}	Br(C[5a]C[5a]N[5a])	123.8325	0.105	2	123.8325	0.011	2	123.8325	0.011	2	126.3938	6.507	5	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|C<3>}	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H){1|C<3>}	Br(C[5a]C[5a]S[5a])	128.7740	1.198	2	128.1013	2.075	3	128.1013	2.075	3	126.3938	6.507	5	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|N<3>}	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H){1|N<3>}	Br(C[5a]C[5a]S[5a])	126.7560	0.000	1	128.1013	2.075	3	128.1013	2.075	3	126.3938	6.507	5	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br){1|Pd<4>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO){1|Pd<4>}	Br(C[5a]C[5a]N[5a])	124.2560	0.000	1	124.2560	0.000	1	124.2560	0.000	1	124.2560	0.000	1	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br){1|Br<1>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO){1|Br<1>}	Br(C[5a]C[5a]N[5a])	125.1605	0.634	2	125.1605	0.402	2	124.6087	1.115	3	125.7466	2.994	5	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(Br){1|N<3>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO){1|N<3>}	Br(C[5a]C[5a]N[5a])	123.5050	0.000	1	123.5050	0.000	1	124.6087	1.115	3	125.7466	2.994	5	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CCHH)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br){1|C<3>}	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CCHH){1|C<3>}	Br(C[5a]C[5a]S[5a])	127.5880	0.000	1	127.5880	0.000	1	127.4535	0.036	2	125.7466	2.994	5	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CH3)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br){1|N<3>}	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CH3){1|N<3>}	Br(C[5a]C[5a]S[5a])	127.3190	0.000	1	127.3190	0.000	1	127.4535	0.036	2	125.7466	2.994	5	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]Br)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|B<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]Br)(Br){1|B<4>,2|C<3>}	Br(C[5a]C[5a]N[5a])	127.6573	0.591	3	127.6573	0.349	3	126.4992	5.078	13	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)2(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|B<4>}	C[5a](C[5a]N[5a]Br)2(Br){1|B<4>}	Br(C[5a]C[5a]N[5a])	128.4440	0.000	1	126.1517	6.111	10	126.4992	5.078	13	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)2(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]Br)2(Br){1|C<4>}	Br(C[5a]C[5a]N[5a])	127.3073	0.305	3	126.1517	6.111	10	126.4992	5.078	13	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)2(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|P<4>}	C[5a](C[5a]N[5a]Br)2(Br){1|P<4>}	Br(C[5a]C[5a]N[5a])	125.1918	2.829	6	126.1517	6.111	10	126.4992	5.078	13	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br){2|C<3>}	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H){1|C<3>}	Br(C[5a]C[5a]N[5a])	127.5350	1.550	3	127.5350	2.403	3	127.2410	1.948	4	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H){1|C<3>}	Br(C[5a]C[5a]N[5a])	126.3590	0.000	1	126.3590	0.000	1	127.2410	1.948	4	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|Br<1>}	Br(C[5a]C[5a]N[5a])	127.6548	0.987	5	127.1670	1.353	7	127.1670	1.353	7	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|H<1>}	Br(C[5a]C[5a]N[5a])	125.9475	0.243	2	127.1670	1.353	7	127.1670	1.353	7	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(Br)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Br)(H)	Br(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(Br){1|C<3>,1|P<4>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Br)(H){1|O<1>,3|C<3>}	Br(C[5a]C[5a]O[5a])	132.5345	0.281	2	132.5345	0.079	2	132.5345	0.079	2	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(Br)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Br)(H)	Br(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(Br){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Br)(H){1|H<1>,2|C<3>}	Br(C[5a]C[5a]O[5a])	132.2670	0.000	1	132.2670	0.000	1	132.2670	0.000	1	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){2|C<3>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	Br(C[5a]C[5a]O[5a])	132.4560	0.000	1	132.4560	0.000	1	132.1771	0.709	18	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){1|B<3>,1|H<1>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|B<3>}	Br(C[5a]C[5a]O[5a])	131.1135	0.894	2	132.1606	0.748	17	132.1771	0.709	18	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){1|C<3>,1|H<1>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	Br(C[5a]C[5a]O[5a])	132.2191	0.914	9	132.1606	0.748	17	132.1771	0.709	18	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){1|C<4>,1|H<1>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	Br(C[5a]C[5a]O[5a])	132.4220	0.608	6	132.1606	0.748	17	132.1771	0.709	18	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|Si<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Br)(H){1|Si<4>,2|C<3>}	Br(C[5a]C[5a]S[5a])	127.0000	0.000	1	127.0000	0.000	1	126.9154	1.142	17	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|As<3>,1|C<3>}	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]Br)(H){3|C<3>}	Br(C[5a]C[5a]S[5a])	127.2635	1.134	4	127.2635	1.286	4	126.9154	1.142	17	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]Br)(H){2|C<3>,2|C<4>}	Br(C[5a]C[5a]S[5a])	126.0615	0.600	2	126.0615	0.360	2	126.9154	1.142	17	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Br)(H){1|O<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	126.6573	1.119	8	126.6573	1.252	8	126.9154	1.142	17	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|C<3>,1|P<4>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Br)(H){1|O<1>,3|C<3>}	Br(C[5a]C[5a]S[5a])	128.0630	0.403	2	128.0630	0.162	2	126.9154	1.142	17	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Br)(H){1|C<3>,2|S<2>}	Br(C[5a]C[5a]S[5a])	126.9870	0.000	1	126.9870	0.000	1	126.3036	1.079	9	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H){3|C<3>}	Br(C[5a]C[5a]S[5a])	125.6780	1.445	2	125.3407	1.386	3	126.3036	1.079	9	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|N<2>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H){1|C<3>,1|H<1>,1|N<2>}	Br(C[5a]C[5a]S[5a])	124.6660	0.000	1	125.3407	1.386	3	126.3036	1.079	9	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H){2|C<3>}	Br(C[5a]C[5a]S[5a])	126.7660	0.738	4	126.7446	0.411	5	126.3036	1.079	9	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){2|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H){1|C<3>,1|S<2>}	Br(C[5a]C[5a]S[5a])	126.6590	0.000	1	126.7446	0.411	5	126.3036	1.079	9	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,2|O<2>}	Br(C[5a]C[5a]S[5a])	128.0020	0.000	1	128.0020	0.000	1	128.0333	0.366	6	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,2|O<2>}	Br(C[5a]C[5a]S[5a])	128.0825	0.477	2	128.0825	0.228	2	128.0333	0.366	6	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H){1|H<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	127.0160	0.000	1	128.0110	0.797	3	128.0333	0.366	6	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H){1|O<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	128.5085	0.330	2	128.0110	0.797	3	128.0333	0.366	6	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(S[5a]C[5a,6a])(Br)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]Br)(S[5a]C[5a,6a])(Br){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(Br){3|C<3>}	Br(C[5a]C[5a]S[5a])	126.3120	0.000	1	126.3120	0.000	1	126.3120	0.000	1	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(H){3|C<3>}	Br(C[5a]C[5a]S[5a])	126.5227	0.865	3	126.5227	0.748	3	126.6362	0.708	5	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,1|N<2>}	Br(C[5a]C[5a]S[5a])	126.8065	1.114	2	126.8065	1.240	2	126.6362	0.708	5	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(Br)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(Br){1|S<4>}	Br(C[5a]C[5a]S[5a])	126.5360	2.321	2	126.5360	5.386	2	126.5360	5.386	2	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H){1|C<3>}	Br(C[5a]C[5a]S[5a])	126.6115	0.235	2	126.6115	0.055	2	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]Br)(H){1|Br<1>,1|H<1>,2|C<4>}	Br(C[5a]C[5a]S[5a])	126.9860	0.184	2	126.9860	0.034	2	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Br)(H){1|C<3>,1|H<1>,2|O<2>}	Br(C[5a]C[5a]S[5a])	127.1175	0.948	2	127.1175	0.899	2	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H){1|Br<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	128.3860	0.000	1	127.5580	1.371	2	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Se<3>,1|C<3>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H){1|Se<3>,2|C<3>}	Br(C[5a]C[5a]S[5a])	126.7300	0.000	1	127.5580	1.371	2	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br)(H){1|Br<1>,2|C<3>}	Br(C[5a]C[5a]S[5a])	126.7730	0.474	6	126.7730	0.225	6	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]Pd)(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Pd<4>,1|C<4>}	C[5a](C[5a]C[5a]Pd)(C[5a]S[5a]Br)(H){1|C<4>}	Br(C[5a]C[5a]S[5a])	126.9560	0.000	1	126.9560	0.000	1	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(H){1|S<2>,2|C<3>}	Br(C[5a]C[5a]S[5a])	122.1850	0.000	1	122.1850	0.000	1	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>}	Br(C[5a]C[5a]S[5a])	126.9000	0.344	2	127.4877	1.383	17	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	Br(C[5a]C[5a]S[5a])	127.7632	1.146	13	127.4877	1.383	17	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Sn<4>,1|C<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|Sn<4>}	Br(C[5a]C[5a]S[5a])	125.3690	0.000	1	127.4877	1.383	17	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	Br(C[5a]C[5a]S[5a])	127.2010	0.000	1	127.4877	1.383	17	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<2>,1|H<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<2>}	Br(C[5a]C[5a]S[5a])	126.7120	0.000	1	127.0107	0.804	95	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	Br(C[5a]C[5a]S[5a])	127.0244	0.956	66	127.0107	0.804	95	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	Br(C[5a]C[5a]S[5a])	127.1194	0.847	15	127.0107	0.804	95	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|N<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|N<3>}	Br(C[5a]C[5a]S[5a])	127.4137	0.400	3	127.0107	0.804	95	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|P<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|P<3>}	Br(C[5a]C[5a]S[5a])	126.6227	0.872	3	127.0107	0.804	95	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|P<4>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|P<4>}	Br(C[5a]C[5a]S[5a])	126.8797	0.898	3	127.0107	0.804	95	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|S<4>}	Br(C[5a]C[5a]S[5a])	126.5400	0.379	4	127.0107	0.804	95	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]O)(H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|O<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]O)(H){1|C<3>}	Br(C[5a]C[5a]S[5a])	126.4060	0.000	1	126.4060	0.000	1	127.0236	1.015	129	127.4825	3.717	214	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(Br)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(Br){1|Si<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]Br)(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|C<3>,1|N<2>}	Br(C[5a]C[5a]N[5a])	125.4450	0.000	1	125.4450	0.000	1	125.4450	0.000	1	128.2017	1.441	11	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]N[5a])	129.0280	0.000	1	129.0280	0.000	1	129.0280	0.000	1	128.2017	1.441	11	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(Br){3|C<3>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	Br(C[5a]C[5a]N[5a])	128.7850	0.000	1	128.7850	0.000	1	128.7850	0.000	1	128.2017	1.441	11	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br){1|Br<1>,1|S<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]S)(SC){1|Br<1>}	Br(C[5a]C[5a]S[5a])	127.8607	0.335	4	127.8607	0.112	4	127.8607	0.112	4	128.2017	1.441	11	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a])	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){1|N<2>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	128.8850	0.000	1	128.8795	1.051	4	128.8795	1.051	4	128.2017	1.441	11	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a])	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	129.5750	0.484	2	128.8795	1.051	4	128.8795	1.051	4	128.2017	1.441	11	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a])	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){3|C<3>}	C[5a](C[5a]S[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a]){2|F<1>,3|C<3>}	Br(C[5a]C[5a]S[5a])	127.4830	0.000	1	128.8795	1.051	4	128.8795	1.051	4	128.2017	1.441	11	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]C)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(Br){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]C){1|Br<1>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]N[5a])	127.6870	0.000	1	127.6870	0.000	1	127.6870	0.000	1	128.0932	2.839	16	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:Br-1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5,5a]C)(N[5a]C[5,5a])(Br)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5,5a]C)(N[5a]C[5,5a])(Br){1|C<4>,1|O<2>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO){1|C<4>,1|O<2>,2|H<1>}	Br(C[5a]C[5a]N[5a])	127.7090	0.000	1	127.7090	0.000	1	127.7090	0.000	1	128.0932	2.839	16	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:Br-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(Br)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(C[6a]C[6a]2)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(Br){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(C[6a]C[6a]2){3|H<1>,4|C<3>}	Br(C[5a]C[5a]N[5a])	125.1630	0.048	2	125.1630	0.002	2	125.1630	0.002	2	128.0932	2.839	16	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|Br<1>,1|H<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH){1|Br<1>}	Br(C[5a]C[5a]S[5a])	126.8750	0.544	2	126.8750	0.296	2	126.8750	0.296	2	128.0932	2.839	16	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Br){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]S[5a])	127.5220	0.526	2	127.5220	0.277	2	127.5220	0.277	2	128.0932	2.839	16	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br){1|Br<1>,1|N<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]N)(NOO){1|Br<1>}	Br(C[5a]C[5a]S[5a])	128.7830	0.000	1	128.7830	0.000	1	128.7830	0.000	1	128.0932	2.839	16	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[6]C[5a,6]2)(C[5a]C[5a]H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(Br){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[6]C[5a,6]2)(C[5a]C[5a]H){1|Br<1>,2|C<3>,2|N<3>}	Br(C[5a]C[5a]S[5a])	127.4800	0.000	1	127.4800	0.000	1	127.4800	0.000	1	128.0932	2.839	16	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:Br-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(Br)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]S[5a]Br)(C[5a]C[5a]H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(Br){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]S[5a]Br)(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	Br(C[5a]C[5a]S[5a])	129.7853	0.758	6	129.7853	0.574	6	129.7853	0.574	6	128.0932	2.839	16	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a,5a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]Si)(S[5a]C[5a,5a])(Br)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(SiC3)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]Si)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(SiC3){2|C<3>}	Br(C[5a]C[5a]S[5a])	127.1825	0.640	4	127.1825	0.410	4	127.1825	0.410	4	126.7064	0.505	13	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|B<4>,1|H<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|B<4>}	Br(C[5a]C[5a]S[5a])	125.8835	0.327	2	126.5606	0.550	7	126.5606	0.550	7	126.7064	0.505	13	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|C<3>}	Br(C[5a]C[5a]S[5a])	126.8314	0.691	5	126.5606	0.550	7	126.5606	0.550	7	126.7064	0.505	13	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:C[5a]-3:C[4]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(Br)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(C[4]C[4]2H)	Br(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(Br){1|Br<1>,2|C<4>,2|H<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(C[4]C[4]2H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]S[5a])	126.2645	0.296	2	126.2645	0.088	2	126.2645	0.088	2	126.7064	0.505	13	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5,5a]Br)(S[5a]C[5,5a])(H)	Br(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(Br){3|C<3>}	C[5a](C[5a]C[5,5a]Br)(S[5a]C[5,5a])(H){2|C<3>}	Br(C[5a]C[5,5a]C[5a])	123.8435	0.056	2	123.8435	0.003	2	123.8435	0.003	2	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(Br){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	Br(C[5a]C[5a,5a]C[5a])	122.6395	0.835	2	122.6395	0.697	2	123.9453	5.464	3	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(Br){2|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	Br(C[5a]C[5a,5a]C[5a])	126.5570	0.000	1	126.5570	0.000	1	123.9453	5.464	3	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(Br){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	Br(C[5a]C[5a,6a]C[5a])	128.3390	0.000	1	128.3390	0.000	1	128.3390	0.000	1	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(Br)	C[5a](C[5a]C[5a,6a]Br)(S[5a]C[5a,6a])(Br)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(Br){3|C<3>}	C[5a](C[5a]C[5a,6a]Br)(S[5a]C[5a,6a])(Br){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	122.7110	0.000	1	122.7110	0.000	1	122.7110	0.000	1	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]Br)(Br){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|B<4>,1|C<3>}	Br(C[5a]C[5a]2)	127.4733	0.306	3	127.4733	0.094	3	128.1828	3.900	13	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)2(Br){1|B<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|B<4>}	Br(C[5a]C[5a]2)	128.9350	0.000	1	128.3957	4.960	10	128.1828	3.900	13	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)2(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|C<4>}	Br(C[5a]C[5a]2)	129.0220	0.184	3	128.3957	4.960	10	128.1828	3.900	13	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)2(Br){1|P<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(Br){1|Br<1>,1|P<4>}	Br(C[5a]C[5a]2)	127.9927	2.903	6	128.3957	4.960	10	128.1828	3.900	13	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br){3|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){2|C<3>}	Br(C[5a]C[5a]2)	127.8680	0.000	1	127.8680	0.000	1	126.9523	1.536	6	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	127.7720	0.464	2	126.7692	1.668	5	126.9523	1.536	6	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	125.3885	0.248	2	126.7692	1.668	5	126.9523	1.536	6	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){2|H<1>}	Br(C[5a]C[5a]2)	127.5250	0.000	1	126.7692	1.668	5	126.9523	1.536	6	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(O[5a]C[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(Br){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	125.0468	0.613	6	125.0468	0.375	6	125.0468	0.375	6	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(Br){1|S<4>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	Br(C[5a]C[5a]2)	124.7175	2.208	2	124.7175	4.877	2	124.7175	4.877	2	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(Br){1|P<4>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|Br<1>,1|P<4>}	Br(C[5a]C[5a]2)	123.2630	0.000	1	123.2630	0.000	1	122.9808	0.398	16	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	122.8201	0.542	13	122.8201	0.294	13	122.9808	0.398	16	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|H<1>,1|N<2>}	Br(C[5a]C[5a]2)	123.4430	0.000	1	123.4430	0.000	1	122.9808	0.398	16	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(Br){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	Br(C[5a]C[5a]2)	124.3250	0.000	1	124.3250	0.000	1	122.9808	0.398	16	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|Br<1>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br){1|Br<1>,1|C<4>}	Br(C[5a]C[5a]N[5a])	131.0198	2.082	5	131.2167	3.030	7	131.2167	3.030	7	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|H<1>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(Br){1|C<4>,1|H<1>}	Br(C[5a]C[5a]N[5a])	131.7090	0.395	2	131.2167	3.030	7	131.2167	3.030	7	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br)	C[5a](C[5a]N[5a,6]Br)(N[5a]C[5a,6])(H)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a,6]Br)(N[5a]C[5a,6])(H){1|C<4>,1|N<2>}	Br(C[5a]N[5a,6]C[5a])	131.9905	2.013	2	131.9905	4.053	2	131.9905	4.053	2	126.2469	10.677	59	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CN)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	Br(C[5a]C[5a]2)	125.2815	0.949	4	125.2815	0.900	4	125.2815	0.900	4	125.2815	0.900	4	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br){2|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	Br(C[5a]C[5a,5a]C[5a])	124.8720	0.378	3	124.8720	0.143	3	124.8720	0.143	3	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(Br)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(C[6a]C[6a]2)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(Br){4|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	Br(C[5a]C[5a,5a]C[5a])	125.4220	0.000	1	125.4220	0.000	1	125.4220	0.000	1	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(Br)	C[5a](C[5a]C[5a,6]Br)(O[5a]C[5a,6])(C[6a]C[6a]2)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(Br){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]Br)(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	Br(C[5a]C[5a,6]C[5a])	127.7030	0.000	1	127.7030	0.000	1	127.7030	0.000	1	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:B[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(B[5]O[5]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(Br){1|C<4>,2|O<2>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(B[5]O[5]2){4|C<4>}	Br(C[5a]C[5a]2)	125.4080	0.000	1	125.4080	0.000	1	125.4080	0.000	1	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]O[5a])(NHH){1|C<4>}	Br(C[5a]C[5a]2)	126.2320	0.000	1	126.2320	0.000	1	126.2320	0.000	1	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(Br){1|S<2>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){1|C<2>,1|S<2>}	Br(C[5a]C[5a]2)	126.6120	0.000	1	126.6120	0.000	1	126.2251	0.934	36	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	Br(C[5a]C[5a]2)	126.6425	0.714	26	126.2842	0.989	32	126.2251	0.934	36	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|Si<4>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	Br(C[5a]C[5a]2)	124.7313	0.150	6	126.2842	0.989	32	126.2251	0.934	36	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	Br(C[5a]C[5a]2)	125.4663	0.148	3	125.4663	0.022	3	126.2251	0.934	36	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br){1|C<4>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){2|C<4>}	Br(C[5a]C[5a]N[5a])	133.3135	0.767	2	133.3135	0.589	2	133.1697	0.356	3	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br){1|C<4>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	Br(C[5a]C[5a]N[5a])	132.8820	0.000	1	132.8820	0.000	1	133.1697	0.356	3	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br)	C[5a](C[5a]N[5a,5a]Br)(N[5a]C[5a,5a])(C[6a]C[6a]2)	Br(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br){1|C<4>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a,5a]Br)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	Br(C[5a]N[5a,5a]C[5a])	131.9880	0.000	1	131.9880	0.000	1	131.5410	0.400	2	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br)	C[5a](C[5a]N[5a,5a]Br)(N[5a]C[5a,5a])(C[6a]C[6a]2)	Br(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br){1|S<2>,4|C<3>}	C[5a](C[5a]N[5a,5a]Br)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	Br(C[5a]N[5a,5a]C[5a])	131.0940	0.000	1	131.0940	0.000	1	131.5410	0.400	2	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br)	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO)	Br(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]Br)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	Br(C[5a]C[5a]N[5a])	135.5470	0.451	7	135.5470	0.203	7	135.5470	0.203	7	127.9074	12.928	55	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCHH)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(Br){2|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCHH){1|C<3>,1|S<2>}	Br(C[5a]C[5a,5a]C[5a])	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(Br)	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(SiC3)	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(Br){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	Br(C[5a]C[5a,5a]C[5a])	121.0922	1.076	5	121.0922	1.157	5	121.0922	1.157	5	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(CH3)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(Br){2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	Br(C[5a]C[5a,6a]C[5a])	128.6720	0.198	2	128.6720	0.039	2	128.6720	0.039	2	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:O[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(Br)	C[5a](C[5a]C[5a,6a]Br)(O[5a]C[5a,6a])(SC[6a]OO)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(Br){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(O[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	129.3510	0.000	1	129.3510	0.000	1	129.3510	0.000	1	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CCCH)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(Br){1|B<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CCCH){1|B<4>,1|H<1>}	Br(C[5a]C[5a]2)	125.5650	0.000	1	125.5650	0.000	1	126.2936	0.507	12	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CF3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|B<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CF3){1|B<4>,1|C<4>}	Br(C[5a]C[5a]2)	125.9407	0.508	3	125.9407	0.258	3	126.2936	0.507	12	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	Br(C[5a]C[5a]2)	126.1650	0.597	2	126.5170	0.537	8	126.2936	0.507	12	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){2|C<4>}	Br(C[5a]C[5a]2)	126.8760	0.574	5	126.5170	0.537	8	126.2936	0.507	12	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	125.4260	0.000	1	126.5170	0.537	8	126.2936	0.507	12	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(O[5a]N[5a])(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(O[5a]N[5a])(CH3){1|N<3>}	Br(C[5a]C[5a]2)	127.7490	0.000	1	127.7490	0.000	1	127.7490	0.000	1	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CC[6a]HH)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CC[6a]HH){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	122.4800	0.000	1	122.4800	0.000	1	122.5345	0.073	4	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	122.5527	0.328	3	122.5527	0.107	3	122.5345	0.073	4	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]P)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(PBCC)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]P)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(PBCC){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]2)	125.3510	0.000	1	125.3510	0.000	1	125.4705	0.029	2	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(PBCC)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(PBCC){2|H<1>}	Br(C[5a]C[5a]2)	125.5900	0.000	1	125.5900	0.000	1	125.4705	0.029	2	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|C<3>,1|S<2>}	Br(C[5a]C[5a]2)	122.1667	0.539	10	122.2244	0.272	12	122.2855	0.258	14	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|Si<4>,1|C<3>}	Br(C[5a]C[5a]2)	122.5130	0.419	2	122.2244	0.272	12	122.2855	0.258	14	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br){1|Si<4>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|Si<4>,1|S<2>}	Br(C[5a]C[5a]2)	122.6520	0.236	2	122.6520	0.056	2	122.2855	0.258	14	124.0935	6.333	42	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|B<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	127.8570	0.000	1	123.4269	4.046	7	123.7646	3.266	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|B<4>,2|C<3>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	122.6885	0.525	6	123.4269	4.046	7	123.7646	3.266	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	126.8190	0.000	1	125.5765	3.088	2	123.7646	3.266	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	124.3340	0.000	1	125.5765	3.088	2	123.7646	3.266	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]S)(Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]S)(Br){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	123.0180	0.184	2	123.0180	0.034	2	123.7646	3.266	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]Br)(Br)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]Br)(Br){1|B<4>,1|N<3>,2|C<3>}	Br(C[5a]C[5a,6]C[5a])	123.9980	0.000	1	123.9980	0.000	1	123.7646	3.266	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Cl)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br){1|Br<1>,1|Cl<1>,1|B<4>,1|C<3>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Cl){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	122.4785	0.424	2	122.4785	0.179	2	123.0641	1.775	8	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Cl)(Cl)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br){1|Cl<1>,1|B<4>,1|C<3>,1|O<2>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Cl)(Cl){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	124.1020	0.123	2	123.2290	1.231	4	123.0641	1.775	8	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Cl)(Cl)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br){2|Cl<1>,1|B<4>,1|C<3>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Cl)(Cl){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	122.3560	0.793	2	123.2290	1.231	4	123.0641	1.775	8	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]O)(Cl)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(Br){1|B<4>,1|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]O)(Cl){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	123.3200	2.762	2	123.3200	7.628	2	123.0641	1.775	8	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(Br){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	127.3045	1.426	2	127.3045	2.034	2	127.3045	2.034	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	124.9655	0.432	2	124.9655	0.187	2	126.4860	2.255	5	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]H)(H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]H)(H){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	126.6400	0.000	1	126.6400	0.000	1	126.4860	2.255	5	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(Br){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	Br(C[5a]C[5a,6a]C[5a])	127.9295	0.141	2	127.9295	0.020	2	126.4860	2.255	5	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(H)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){1|C<4>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	Br(C[5a]C[5a,6a]C[5a])	125.8620	0.000	1	125.8620	0.000	1	125.8620	0.000	1	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br){2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<3>,1|O<2>,2|C<4>}	Br(C[5a]C[5a]2)	127.7520	0.000	1	126.7715	1.923	2	126.7715	1.923	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br){2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H){1|Br<1>,1|O<2>,3|C<4>}	Br(C[5a]C[5a]2)	125.7910	0.000	1	126.7715	1.923	2	126.7715	1.923	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|B<4>,1|H<1>,1|N<3>}	Br(C[5a]C[5a]2)	126.8760	0.000	1	127.7516	0.422	7	126.9052	1.944	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|B<4>,2|C<3>}	Br(C[5a]C[5a]2)	127.8975	0.572	6	127.7516	0.422	7	126.9052	1.944	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|H<1>,2|N<3>}	Br(C[5a]C[5a]2)	124.5230	0.000	1	124.6605	0.038	2	126.9052	1.944	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|N<3>,2|C<3>}	Br(C[5a]C[5a]2)	124.7980	0.000	1	124.6605	0.038	2	126.9052	1.944	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]S)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]S)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]2)	127.0610	0.791	2	127.0610	0.625	2	126.9052	1.944	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]Br)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]Br)(Br){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|B<4>,3|C<3>}	Br(C[5a]C[5a]2)	125.1580	0.000	1	125.1580	0.000	1	126.9052	1.944	12	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,3|C<3>}	Br(C[5a]C[5a]2)	126.1130	0.000	1	126.1130	0.000	1	126.7273	0.824	27	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]2)	126.9922	0.434	4	126.6848	0.614	5	126.7273	0.824	27	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br){1|B<4>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,1|C<4>,3|H<1>}	Br(C[5a]C[5a]2)	125.4550	0.000	1	126.6848	0.614	5	126.7273	0.824	27	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|B<4>,2|C<3>}	Br(C[5a]C[5a]2)	127.2473	0.633	9	127.1302	0.573	16	126.7273	0.824	27	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	Br(C[5a]C[5a]2)	126.9796	0.922	7	127.1302	0.573	16	126.7273	0.824	27	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(Br){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,3|C<3>}	Br(C[5a]C[5a]2)	126.1275	0.186	2	126.1275	0.035	2	126.7273	0.824	27	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Pd)(C[5a]C[5a,6]H)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Pd)(C[5a]C[5a,6]H)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Pd<4>,1|B<4>,1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	125.4960	0.000	1	125.2540	0.063	3	126.7273	0.824	27	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Pd)(C[5a]C[5a,6]H)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Pd)(C[5a]C[5a,6]H)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Pd<4>,1|B<4>,2|C<3>}	Br(C[5a]C[5a]2)	125.1330	0.197	2	125.2540	0.063	3	126.7273	0.824	27	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]Br)(C[5a]C[5a,6a]H)(Br)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]Br)(C[5a]C[5a,6a]H)(Br){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<3>,1|N<3>,1|O<1>}	Br(C[5a]C[5a]2)	126.4955	0.565	4	126.4955	0.319	4	126.4955	0.319	4	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]2)	127.1992	0.594	5	127.3513	0.171	11	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]2)	127.4780	0.130	6	127.3513	0.171	11	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	Br(C[5a]C[5a]2)	125.5640	0.000	1	125.5640	0.000	1	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	123.8792	0.815	5	123.5873	0.386	11	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	123.3440	0.289	6	123.5873	0.386	11	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	124.1287	1.317	4	122.8587	1.371	49	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<4>,1|S<4>}	Br(C[5a]C[5a]2)	125.1170	0.622	2	122.8587	1.371	49	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	Br(C[5a]C[5a]2)	122.3381	1.145	12	122.8587	1.371	49	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<6>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<6>,1|C<3>}	Br(C[5a]C[5a]2)	122.8811	0.899	17	122.8587	1.371	49	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Mn<5>,1|C<3>}	Br(C[5a]C[5a]2)	121.8907	1.513	4	122.8587	1.371	49	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Ni<4>,1|C<3>}	Br(C[5a]C[5a]2)	123.2825	0.275	2	122.8587	1.371	49	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Ni<6>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Ni<6>,1|C<3>}	Br(C[5a]C[5a]2)	122.8250	0.640	4	122.8587	1.371	49	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Zn<5>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Zn<5>,1|C<3>}	Br(C[5a]C[5a]2)	122.7163	0.452	4	122.8587	1.371	49	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Fe<5>,1|N<3>,2|C<3>}	Br(C[5a]C[5a]2)	122.7130	0.852	4	122.4097	0.672	6	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Mn<5>,1|N<3>,2|C<3>}	Br(C[5a]C[5a]2)	121.8030	0.283	2	122.4097	0.672	6	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<2>,2|C<3>}	Br(C[5a]C[5a]2)	123.8720	0.000	1	123.8720	0.000	1	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Si)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(Br){1|Si<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Si)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	127.9300	0.000	1	127.9300	0.000	1	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Si)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Si)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(Br){1|Si<4>,1|C<3>}	Br(C[5a]C[5a]2)	119.5610	0.000	1	119.5610	0.000	1	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]P)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(Br){1|P<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]P)(Br){1|H<1>}	Br(C[5a]C[5a]2)	123.8230	0.000	1	123.8230	0.000	1	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]P)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]P)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(Br){1|P<4>}	Br(C[5a]C[5a]2)	121.3980	0.000	1	121.3980	0.000	1	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	124.4210	0.000	1	124.4210	0.000	1	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Fe<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	Br(C[5a]C[5a]2)	124.4180	0.682	4	124.4138	0.370	6	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Mn<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Mn<5>,1|C<3>}	Br(C[5a]C[5a]2)	124.4055	0.675	2	124.4138	0.370	6	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|C<4>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]2)	126.7395	0.702	2	126.7395	0.493	2	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	125.1880	0.000	1	125.1880	0.000	1	123.7266	3.659	93	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Cl)(Cl)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Cl)(Cl){2|C<3>}	Br(C[5a]C[5a]2)	123.7370	1.027	4	123.2484	1.984	5	123.2484	1.984	5	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Cl)(Cl)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Cl)(Cl){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	121.2940	0.000	1	123.2484	1.984	5	123.2484	1.984	5	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(Br)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(F)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(Br){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(F){3|C<3>}	Br(C[5a]C[5a]2)	123.1870	0.000	1	123.1870	0.000	1	123.1870	0.000	1	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	Br(C[5a]C[5a]2)	126.9273	1.121	6	126.7362	0.960	10	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	Br(C[5a]C[5a]2)	126.4495	0.776	4	126.7362	0.960	10	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	Br(C[5a]C[5a]2)	124.8800	0.000	1	123.6287	1.366	3	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){2|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	123.0030	0.619	2	123.6287	1.366	3	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	125.6400	0.000	1	125.7814	0.368	9	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){2|H<1>}	Br(C[5a]C[5a]2)	126.1488	0.414	5	125.7814	0.368	9	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	Br(C[5a]C[5a]2)	125.2010	0.776	2	125.7814	0.368	9	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	Br(C[5a]C[5a]2)	125.2470	0.000	1	125.7814	0.368	9	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|C<4>}	Br(C[5a]C[5a]2)	123.2850	0.000	1	122.0635	2.984	2	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|C<4>}	Br(C[5a]C[5a]2)	120.8420	0.000	1	122.0635	2.984	2	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|C<3>}	Br(C[5a]C[5a]2)	119.1543	0.927	29	119.1543	0.859	29	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|Si<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H){1|C<3>}	Br(C[5a]C[5a]2)	121.1703	0.144	6	121.1703	0.021	6	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H){1|C<4>,2|C<3>}	Br(C[5a]C[5a]2)	121.3225	0.746	2	121.3225	0.557	2	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	Br(C[5a]C[5a]2)	123.2652	0.575	8	123.2652	0.331	8	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H){1|H<1>,2|C<3>}	Br(C[5a]C[5a]2)	123.1430	0.000	1	123.1430	0.000	1	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H){1|H<1>,2|C<3>}	Br(C[5a]C[5a]2)	122.2715	0.242	4	122.2715	0.058	4	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|P<4>}	Br(C[5a]C[5a]2)	120.0240	0.000	1	120.0240	0.000	1	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H){1|C<3>}	Br(C[5a]C[5a]2)	119.6170	0.000	1	119.6170	0.000	1	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|C<3>}	Br(C[5a]C[5a]2)	120.3440	0.000	1	120.3440	0.000	1	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|Si<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H){1|C<3>}	Br(C[5a]C[5a]2)	121.7505	0.425	2	121.7505	0.181	2	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H){1|C<3>,1|H<1>,2|O<2>}	Br(C[5a]C[5a]2)	118.2760	0.000	1	118.2760	0.000	1	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(Br){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(H){3|C<3>}	Br(C[5a]C[5a]2)	124.7870	1.687	3	124.7870	2.845	3	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(Br){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H){1|C<3>}	Br(C[5a]C[5a]2)	119.8590	0.000	1	119.8590	0.000	1	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<4>}	Br(C[5a]C[5a]2)	126.2003	0.623	3	126.1824	1.525	12	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]2)	126.0500	1.456	8	126.1824	1.525	12	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	127.1880	0.000	1	126.1824	1.525	12	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(Br){1|S<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(H){1|Br<1>}	Br(C[5a]C[5a]2)	119.5510	2.918	2	119.5510	8.512	2	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|Pd<4>}	Br(C[5a]C[5a]2)	119.3300	0.000	1	119.3300	0.000	1	122.4899	9.698	99	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]I)(Br)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(I)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]I)(Br){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(I){3|C<3>}	Br(C[5a]C[5a]2)	122.8240	0.000	2	122.8240	0.000	2	122.8240	0.000	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	126.3310	0.251	6	126.1360	0.200	12	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<4>}	Br(C[5a]C[5a]2)	125.9410	0.533	6	126.1360	0.200	12	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]Br)(Br){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|N<3>}	Br(C[5a]C[5a]2)	126.8440	0.000	1	126.8440	0.000	1	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br){1|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	125.0360	0.000	1	125.0360	0.000	1	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	126.1197	0.831	3	126.1197	0.690	3	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	126.1428	1.316	8	126.1428	1.731	8	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)2(Br){1|B<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(Br){1|Br<1>}	Br(C[5a]C[5a]2)	127.5650	0.000	1	127.5650	0.000	1	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)2(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(Br){1|Br<1>}	Br(C[5a]C[5a]2)	127.6903	0.843	3	127.6903	0.710	3	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]P)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)2(Br){1|P<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]P)(Br){1|Br<1>}	Br(C[5a]C[5a]2)	127.8910	1.762	6	127.8910	3.104	6	126.5999	1.605	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(Br){1|Si<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){1|Br<1>,1|Si<4>}	Br(C[5a]C[5a]2)	124.5090	0.000	1	124.5090	0.000	1	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){2|C<3>}	Br(C[5a]C[5a]2)	120.7720	0.000	1	120.7720	0.000	1	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	125.9350	0.000	1	125.9350	0.000	1	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	125.3682	0.362	5	125.3682	0.131	5	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	125.6075	0.138	2	125.5540	0.018	3	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	125.4470	0.000	1	125.5540	0.018	3	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(H){1|C<3>}	Br(C[5a]C[5a]2)	125.5257	1.891	3	125.5257	3.576	3	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(Br){1|B<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(H){1|C<4>}	Br(C[5a]C[5a]2)	125.8960	0.000	1	125.8960	0.000	1	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(H){1|H<1>}	Br(C[5a]C[5a]2)	128.0660	0.799	2	128.0660	0.638	2	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(H){1|H<1>}	Br(C[5a]C[5a]2)	126.0200	0.000	1	126.0200	0.000	1	125.5191	2.680	18	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(O)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(Br){2|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	121.9910	0.000	1	121.9910	0.000	1	121.9910	0.000	1	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5,5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br){2|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br){2|H<1>,3|C<4>}	Br(C[5a]C[5a]2)	124.5665	0.853	2	124.5665	0.728	2	124.5665	0.728	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	125.6056	0.396	7	125.6056	0.157	7	125.1477	0.604	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]Br)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]Br)(Br){1|B<4>,1|S<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|N<3>,2|C<3>,2|F<1>}	Br(C[5a]C[5a]2)	124.0500	0.000	1	124.0500	0.000	1	125.1477	0.604	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	125.2842	0.671	9	125.2842	0.451	9	125.1477	0.604	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	Br(C[5a]C[5a]2)	125.3720	0.000	2	124.5057	0.751	6	125.1477	0.604	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	Br(C[5a]C[5a]2)	124.1030	0.000	1	124.5057	0.751	6	125.1477	0.604	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,2|C<4>,2|H<1>}	Br(C[5a]C[5a]2)	125.0520	0.000	1	124.5057	0.751	6	125.1477	0.604	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<2>,3|C<3>}	Br(C[5a]C[5a]2)	123.5675	0.177	2	124.5057	0.751	6	125.1477	0.604	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	Br(C[5a]C[5a]2)	125.6640	0.000	1	125.6640	0.000	1	125.1477	0.604	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	125.0705	0.379	4	125.2222	0.223	5	125.2222	0.223	5	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br){1|B<4>,1|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H){1|H<1>,1|N<3>,3|C<4>}	Br(C[5a]C[5a]2)	125.8290	0.000	1	125.2222	0.223	5	125.2222	0.223	5	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]Br)(C[5a]C[5a,6a]H)(Br)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]Br)(C[5a]C[5a,6a]H)(Br){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<3>,2|C<3>}	Br(C[5a]C[5a]2)	124.5025	0.537	4	124.5025	0.288	4	124.5025	0.288	4	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(Br)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(Br){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(H){1|C<3>,1|H<1>,1|N<2>}	Br(C[5a]C[5a]2)	126.1680	0.216	2	126.1680	0.047	2	126.1680	0.047	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){2|C<3>}	Br(C[5a]C[5a]N[5a])	129.3000	0.000	1	129.3000	0.000	1	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	Br(C[5a]C[5a]N[5a])	128.1117	1.048	3	128.1117	1.098	3	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]N[5a])	129.1153	0.536	6	129.3567	0.659	12	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(Br){1|C<4>,1|H<1>}	Br(C[5a]C[5a]N[5a])	129.5980	1.011	6	129.3567	0.659	12	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]Br)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]Br)(Br){1|H<1>,3|C<3>}	Br(C[5a]C[5a]N[5a])	129.3970	0.000	1	129.3970	0.000	1	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	Br(C[5a]C[5a]N[5a])	128.9149	1.459	8	128.9149	2.130	8	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(Br)	C[5a](C[5a]N[5a]Br)2(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(Br){1|Br<1>}	C[5a](C[5a]N[5a]Br)2(Br){1|B<4>}	Br(C[5a]C[5a]N[5a])	128.3320	0.000	1	128.3320	0.000	1	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(Br)	C[5a](C[5a]N[5a]Br)2(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(Br){1|Br<1>}	C[5a](C[5a]N[5a]Br)2(Br){1|C<4>}	Br(C[5a]C[5a]N[5a])	128.3673	1.385	3	128.3673	1.917	3	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]P)(Br)	C[5a](C[5a]N[5a]Br)2(Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]P)(Br){1|Br<1>}	C[5a](C[5a]N[5a]Br)2(Br){1|P<4>}	Br(C[5a]C[5a]N[5a])	127.6782	1.700	6	127.6782	2.889	6	128.7467	1.668	35	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	Br(C[5a]C[5a]N[5a])	129.3040	0.000	1	129.3040	0.000	1	129.2985	0.000	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]N[5a])	129.2930	0.000	1	129.2930	0.000	1	129.2985	0.000	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(I)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(I){1|C<4>,1|H<1>}	Br(C[5a]C[5a]N[5a])	129.7935	0.906	2	129.7935	0.820	2	129.7935	0.820	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br)	Br(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br){2|H<1>,3|C<4>}	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br){2|C<4>}	Br(C[5a]N[5,5a]C[5a])	129.9485	0.384	2	129.9485	0.147	2	129.9485	0.147	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Br){1|B<4>,1|C<3>}	Br(C[5a]N[5a,6]C[5a])	126.2551	0.746	7	126.2551	0.556	7	126.8745	1.137	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]Br)(Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|N<3>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]Br)(Br){1|B<4>,1|S<2>,2|C<3>}	Br(C[5a]N[5a,6]C[5a])	126.4270	0.000	1	126.4270	0.000	1	126.8745	1.137	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|B<4>,1|C<3>}	Br(C[5a]N[5a,6]C[5a])	126.3833	0.542	9	126.3833	0.294	9	126.8745	1.137	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	Br(C[5a]N[5a,6]C[5a])	127.7970	0.000	2	128.0677	0.537	6	126.8745	1.137	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	Br(C[5a]N[5a,6]C[5a])	128.4490	0.000	1	128.0677	0.537	6	126.8745	1.137	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	Br(C[5a]N[5a,6]C[5a])	129.3600	0.000	1	128.0677	0.537	6	126.8745	1.137	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	Br(C[5a]N[5a,6]C[5a])	127.5015	0.284	2	128.0677	0.537	6	126.8745	1.137	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	Br(C[5a]N[5a,6]C[5a])	128.9180	0.000	1	128.9180	0.000	1	126.8745	1.137	24	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Cl)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]Br)(Cl){1|B<4>,1|C<3>}	Br(C[5a]N[5a,6]C[5a])	125.7020	1.061	2	125.7020	1.125	2	125.7020	1.125	2	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	Br(C[5a]N[5a,6]C[5a])	126.3244	0.849	5	126.3244	0.720	5	127.8096	3.410	13	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]O)(H)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br){1|C<3>,1|N<3>,1|O<2>,2|F<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]O)(H){1|B<4>,1|C<3>}	Br(C[5a]N[5a,6]C[5a])	126.0250	0.096	2	126.0250	0.009	2	127.8096	3.410	13	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(Br){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|C<3>,1|C<4>}	Br(C[5a]N[5a,6]C[5a])	129.5293	0.393	3	129.5293	0.154	3	127.8096	3.410	13	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(Br){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|C<3>,1|C<4>}	Br(C[5a]N[5a,6]C[5a])	129.7550	0.223	3	129.7550	0.050	3	127.8096	3.410	13	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6a]Br)(C[5a]C[5a,6a]H)(Br)	Br(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6a]Br)(C[5a]C[5a,6a]H)(Br){2|C<3>}	Br(C[5a]N[5a,6a]C[5a])	125.7747	0.689	3	125.7747	0.474	3	125.7747	0.474	3	124.9792	8.021	447	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(Br)	C[5a](C[5a]C[5a,5a]Br)(C[5a]C[5a]S[5a])(S[5a]C[5a,5a])	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(Br){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]Br)(C[5a]C[5a]S[5a])(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	Br(C[5a]C[5a,5a]C[5a])	128.1720	0.000	1	128.1720	0.000	1	128.1720	0.000	1	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:Br-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(Br)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])	Br(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(Br){4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]Br)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,4|C<3>}	Br(C[5a]C[5a,5a]C[5a])	125.1220	2.318	2	125.1220	5.373	2	125.1220	5.373	2	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NC)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NC){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	126.2540	0.539	2	126.2540	0.290	2	126.2540	0.290	2	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]S)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(SC[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]S)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(SC[6a]){1|B<4>,1|S<2>,2|C<3>}	Br(C[5a]C[5a]2)	124.9525	0.456	2	124.9525	0.208	2	124.9525	0.208	2	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(CN)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(Br){1|S<2>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(CN){1|C<3>}	Br(C[5a]C[5a]2)	120.3510	0.000	1	120.3510	0.000	1	120.3510	0.000	1	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(NC[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(NC[6a]){1|H<1>}	Br(C[5a]C[5a]2)	121.8930	0.000	1	121.8930	0.000	1	121.8930	0.000	1	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SC[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br){1|Si<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SC[5a]){1|Si<4>}	Br(C[5a]C[5a]2)	121.9340	0.000	1	121.9340	0.000	1	121.9495	0.000	2	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SS)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]S)(Br){1|Si<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(SS){1|Si<4>}	Br(C[5a]C[5a]2)	121.9650	0.000	1	121.9650	0.000	1	121.9495	0.000	2	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]2)	124.6790	0.000	1	124.6790	0.000	1	124.6888	1.336	5	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){2|Br<1>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]2)	124.7550	0.000	1	124.6912	1.781	4	124.6888	1.336	5	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]2)	126.5370	0.000	1	124.6912	1.781	4	124.6888	1.336	5	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|Si<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]2)	123.7365	0.329	2	124.6912	1.781	4	124.6888	1.336	5	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]O[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(Br){4|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,4|C<3>}	Br(C[5a]C[5a]2)	125.8440	0.000	1	125.8440	0.000	1	127.5004	2.219	5	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(Br){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|C<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]2)	127.6760	0.000	1	127.6760	0.000	1	127.5004	2.219	5	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,2|C<3>,3|H<1>}	Br(C[5a]C[5a]2)	127.9940	1.639	3	127.9940	2.685	3	127.5004	2.219	5	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]N[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(Br){4|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	128.2210	0.000	1	128.2210	0.000	1	127.9934	0.994	8	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(Br){3|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	127.4390	0.000	1	127.4390	0.000	1	127.9934	0.994	8	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(Br){3|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){1|F<1>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	129.8290	0.000	1	129.8290	0.000	1	127.9934	0.994	8	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(Br){3|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	Br(C[5a]C[5a]2)	127.1987	0.690	3	127.1987	0.476	3	127.9934	0.994	8	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]I)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]I)(Br){3|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){1|I<1>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	128.4310	0.000	2	128.4310	0.000	2	127.9934	0.994	8	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(S[5a]C[5a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(Br){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]2)	124.6030	0.000	1	124.6030	0.000	1	124.6030	0.000	1	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]S)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]S)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	124.4555	0.511	2	124.4555	0.261	2	125.3152	1.260	4	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]S)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]S)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|C<3>,1|N<3>,1|S<2>,2|F<1>}	Br(C[5a]C[5a]2)	126.1750	0.750	2	126.1750	0.562	2	125.3152	1.260	4	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(NC)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(NC){1|C<2>,2|C<3>}	Br(C[5a]C[5a]2)	128.8875	1.103	4	128.8875	1.218	4	128.8875	1.218	4	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(Br){4|C<3>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	Br(C[5a]C[5a]N[5a])	132.6825	0.238	2	132.6825	0.057	2	132.9983	0.328	3	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(Br){2|C<3>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]N[5a])	133.6300	0.000	1	133.6300	0.000	1	132.9983	0.328	3	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C[6a])(Br)	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a])	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C[6a])(Br){1|O<1>,4|C<3>}	C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(O[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]N[5a])	128.8825	2.295	2	128.8825	5.265	2	128.8825	5.265	2	126.7451	8.549	43	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(Br)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO)	Br(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(Br){1|B<4>,1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO){1|B<4>,1|C<3>}	Br(C[5a]C[5a,6]C[5a])	128.4055	0.111	2	128.4055	0.012	2	128.4055	0.012	2	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	126.7145	0.735	2	126.7145	0.540	2	126.7310	0.271	3	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	126.7640	0.000	1	126.7640	0.000	1	126.7310	0.271	3	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Br)(Br)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]Br)(N[5a]C[5a]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]Br)(N[5a]C[5a]H){2|Br<1>,3|C<3>}	Br(C[5a]C[5a]2)	126.6100	0.000	1	126.6100	0.000	1	126.6100	0.000	1	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]Br)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[5a])(C[5a]N[5a,6]Br)(Br){1|B<4>,1|S<2>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]Br){1|Br<1>,1|B<4>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	128.1230	0.000	1	128.1230	0.000	1	128.1230	0.000	1	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6])(C[5a]N[5a,6]C[6])(Br)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]Br)(C[6]C[6]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6])(C[5a]N[5a,6]C[6])(Br){1|B<4>,1|N<2>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]Br)(C[6]C[6]2){1|B<4>,1|C<2>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	126.0830	0.000	1	126.0830	0.000	1	127.0660	1.933	2	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C[6])(Br)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]Br)(C[6]C[6]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C[6])(Br){1|B<4>,1|N<2>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]Br)(C[6]C[6]2){1|B<4>,1|C<2>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	128.0490	0.000	1	128.0490	0.000	1	127.0660	1.933	2	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	126.9164	1.234	5	126.9164	1.522	5	126.9164	1.522	5	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|Pd<4>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|Pd<4>,1|C<3>}	Br(C[5a]C[5a]2)	126.9110	0.000	1	127.8227	0.633	3	128.6205	2.968	4	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){2|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	128.1820	0.000	1	127.8227	0.633	3	128.6205	2.968	4	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){2|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	128.3750	0.000	1	127.8227	0.633	3	128.6205	2.968	4	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	Br(C[5a]C[5a]2)	131.0140	0.000	1	131.0140	0.000	1	128.6205	2.968	4	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]O[5a]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(Br){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]O[5a]H){1|Br<1>,1|C<3>,1|O<2>,2|H<1>}	Br(C[5a]C[5a]2)	126.8840	0.000	1	127.2488	0.577	6	123.0119	9.865	18	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]O[5a]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(Br){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]O[5a]H){1|O<2>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]2)	127.3218	0.826	5	127.2488	0.577	6	123.0119	9.865	18	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]S[5a]S)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]S[5a]S){1|Br<1>,1|Si<4>,1|C<3>,2|S<2>}	Br(C[5a]C[5a]2)	120.9361	0.574	10	120.9361	0.330	10	123.0119	9.865	18	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(C[5a]C[5a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(Br){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(C[5a]C[5a]2){1|Br<1>,2|Si<4>,1|C<3>,1|S<2>}	Br(C[5a]C[5a]2)	120.6800	0.412	2	120.6800	0.169	2	123.0119	9.865	18	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)(C[6a]C[6a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(Br){1|Ir<6>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ir<6>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	126.8808	1.563	4	126.6553	1.587	6	126.6553	1.587	6	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)(C[6a]C[6a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(Br){1|Pt<5>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Pt<5>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	126.2045	0.042	2	126.6553	1.587	6	126.6553	1.587	6	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(N[5a]C[5a]Fe)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Fe<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(N[5a]C[5a]Fe){2|Br<1>,3|C<3>}	Br(C[5a]C[5a]2)	128.2627	0.867	4	128.2627	0.752	4	127.2588	3.747	11	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(N[5a]C[5a]Mn)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Mn<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(N[5a]C[5a]Mn){2|Br<1>,3|C<3>}	Br(C[5a]C[5a]2)	129.4745	0.520	2	129.4745	0.270	2	127.2588	3.747	11	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(N[5a]C[5a]C)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(N[5a]C[5a]C){1|Br<1>,1|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	125.4505	0.207	2	125.4505	0.043	2	127.2588	3.747	11	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]Br)(N[5a]C[5a]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]Br)(N[5a]C[5a]H){3|Br<1>,1|B<4>,2|C<3>}	Br(C[5a]C[5a]2)	126.9590	0.000	1	126.9590	0.000	1	127.2588	3.747	11	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(N[5a]C[5a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]Br)(Br){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(N[5a]C[5a]2){2|Br<1>,1|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	126.4350	0.000	1	126.4350	0.000	1	127.2588	3.747	11	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(N[5a]C[5a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(Br){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(N[5a]C[5a]2){1|C<3>,1|N<2>,3|H<1>}	Br(C[5a]C[5a]2)	123.5520	0.000	1	123.5520	0.000	1	127.2588	3.747	11	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]Br)(Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]B)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]Br)(Br){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]B){1|Br<1>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]2)	126.5100	0.699	3	126.5100	0.489	3	126.5100	0.489	3	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CC[5a]C[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	129.4190	1.276	16	129.2989	1.339	34	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CC[5a]C[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Fe<6>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	129.1922	1.065	18	129.2989	1.339	34	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO){2|Br<1>}	Br(C[5a]C[5a]2)	127.9702	0.899	5	127.9702	0.807	5	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Mn)(CC[5a]C[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Mn)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	129.4188	0.991	6	129.4188	0.981	6	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CC[5a]C[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	128.9265	0.346	2	129.1557	0.319	6	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CC[5a]C[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Ni<6>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	129.2703	0.663	4	129.1557	0.319	6	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]C[6a])	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Zn<5>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]C[6a]){1|Br<1>,1|C<3>}	Br(C[5a]C[5a]2)	129.3670	0.403	4	129.3670	0.162	4	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){2|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	122.4310	0.000	1	122.4310	0.000	1	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Pd)(CC[5]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|Pd<4>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Pd)(CC[5]H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	124.8940	0.000	1	124.8940	0.000	1	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O){2|Cl<1>,2|C<3>}	Br(C[5a]C[5a]2)	126.5605	0.496	2	126.5605	0.246	2	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO){2|Cl<1>,2|C<3>}	Br(C[5a]C[5a]2)	129.2690	0.000	1	129.2690	0.000	1	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO){2|Cl<1>}	Br(C[5a]C[5a]2)	128.2890	0.000	1	128.2890	0.000	1	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(Br){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>}	Br(C[5a]C[5a]2)	130.4780	0.000	1	130.4780	0.000	1	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){2|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO){2|H<1>}	Br(C[5a]C[5a]2)	128.0560	0.137	2	128.0560	0.019	2	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5]H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	125.2860	0.085	2	125.2860	0.007	2	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Zn)(CC[5a]H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	124.5690	0.345	2	124.5690	0.119	2	128.6652	2.993	68	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ir)(C[6a]C[6a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(Br){1|Ir<6>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ir)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	123.3448	0.942	4	123.3448	0.888	4	123.5678	0.855	6	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Pt)(C[6a]C[6a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(Br){1|Pt<5>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Pt)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	124.0140	1.006	2	124.0140	1.011	2	123.5678	0.855	6	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	125.4995	0.262	2	125.4995	0.069	2	124.9037	1.099	3	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	123.7120	0.000	1	123.7120	0.000	1	124.9037	1.099	3	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]Br)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]Br)(Br){1|B<4>,1|N<3>,2|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]Br){2|Br<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	Br(C[5a]C[5a]2)	125.9340	0.000	1	125.9340	0.000	1	125.9340	0.000	1	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6])(C[5a]N[5a,6]C[6])(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6]C[6]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6])(C[5a]N[5a,6]C[6])(Br){1|B<4>,1|N<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6]C[6]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	123.8540	0.000	1	123.8540	0.000	1	123.8540	0.000	1	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C[6])(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6a]C[6a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C[6])(Br){1|B<4>,1|N<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	Br(C[5a]C[5a]2)	122.1600	0.000	1	122.1600	0.000	1	123.9610	2.458	3	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6a]C[6a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(Br){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(C[6a]C[6a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	Br(C[5a]C[5a]2)	124.8615	0.224	2	124.8615	0.050	2	123.9610	2.458	3	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NCH){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	127.8640	0.000	1	127.8640	0.000	1	127.4065	0.419	2	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]N)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(NC[6a]H){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	126.9490	0.000	1	126.9490	0.000	1	127.4065	0.419	2	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]2)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	Br(C[5a]C[5a]2)	125.6430	0.000	1	125.6430	0.000	1	125.6430	0.000	1	127.0634	7.580	141	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	124.2940	0.000	1	124.2940	0.000	1	125.3407	0.509	10	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CC[6a]HH)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	124.9670	0.327	3	124.9670	0.107	3	125.3407	0.509	10	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	125.8177	0.557	3	125.8177	0.310	3	125.3407	0.509	10	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	126.5410	0.000	1	126.5410	0.000	1	125.3407	0.509	10	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	125.0760	0.000	1	125.0760	0.000	1	125.3407	0.509	10	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CN[5]HH)	Br(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CN[5]HH){2|C<3>}	Br(C[5a]C[5a,6a]C[5a])	125.1420	0.000	1	125.1420	0.000	1	125.3407	0.509	10	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(CH3){1|B<4>,1|C<4>,2|C<3>}	Br(C[5a]C[5a]2)	126.7072	0.334	5	125.7226	3.376	7	125.7226	3.376	7	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(CH3){1|B<4>,3|C<3>}	Br(C[5a]C[5a]2)	123.2610	1.687	2	125.7226	3.376	7	125.7226	3.376	7	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	Br(C[5a]C[5a]2)	125.9180	0.419	2	125.9180	0.175	2	126.2640	6.215	5	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]Br)(CF3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]Br)(CF3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	Br(C[5a]C[5a]2)	127.5940	0.000	1	128.4455	1.450	2	126.2640	6.215	5	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]Br)(CF3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|Ni<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]Br)(CF3){1|Ni<4>,1|C<3>,1|C<4>,1|N<3>}	Br(C[5a]C[5a]2)	129.2970	0.000	1	128.4455	1.450	2	126.2640	6.215	5	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(Br)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(CCHH)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(Br){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(CCHH){3|C<3>}	Br(C[5a]C[5a]2)	122.5930	0.000	1	122.5930	0.000	1	126.2640	6.215	5	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5a]2C)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5a]2C){2|Br<1>}	Br(C[5a]C[5a]2)	127.5085	0.186	6	127.5085	0.034	6	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(Br){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3){1|Br<1>,1|C<4>}	Br(C[5a]C[5a]2)	125.3705	0.070	2	125.3705	0.005	2	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Cu)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Cu)(CH3){1|C<3>,1|C<4>}	Br(C[5a]C[5a]2)	124.2545	0.542	2	124.2545	0.294	2	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){2|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	122.8530	0.000	1	122.8530	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CF3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	Br(C[5a]C[5a]2)	124.4870	0.000	1	124.4870	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CF3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(Br){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Ni)(CF3){1|C<3>,1|C<4>}	Br(C[5a]C[5a]2)	123.2420	0.000	1	123.2420	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CHHN)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CHHN){1|C<3>,1|H<1>}	Br(C[5a]C[5a]2)	125.2888	1.076	6	125.2888	1.158	6	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH){2|H<1>}	Br(C[5a]C[5a]2)	124.7160	0.000	1	124.7160	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(Br){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(CH3){1|C<3>}	Br(C[5a]C[5a]2)	124.7760	0.000	1	124.7760	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CF3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(Br){1|C<4>,2|O<2>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CF3){1|B<3>}	Br(C[5a]C[5a]2)	127.3880	0.000	1	127.3880	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CC3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(Br){2|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CC3){1|H<1>,1|O<1>}	Br(C[5a]C[5a]2)	129.5320	0.000	1	129.5320	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(CF3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|B<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(CF3){1|C<4>}	Br(C[5a]C[5a]2)	129.4623	0.418	3	129.4623	0.175	3	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CH3){1|C<4>}	Br(C[5a]C[5a]2)	125.5405	0.530	2	126.1252	0.619	6	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CH3){1|C<4>}	Br(C[5a]C[5a]2)	126.4175	0.772	4	126.1252	0.619	6	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CHHS)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CHHS){1|C<4>}	Br(C[5a]C[5a]2)	125.6340	0.000	1	125.6340	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(Br)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(Br){1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CH3){1|C<4>}	Br(C[5a]C[5a]2)	126.1020	0.000	1	126.1020	0.000	1	126.1736	3.206	34	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Si)(Br)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]Si)(Br){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]2)	129.4720	0.000	1	129.4720	0.000	1	129.4720	0.000	1	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CH3)	Br(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	Br(C[5a]C[5a]2)	123.1320	0.356	5	123.1320	0.127	5	123.1320	0.127	5	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(CC[6a]CH)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(CC[6a]CH){2|C<3>,2|H<1>}	Br(C[5a]C[5a]N[5a])	128.2890	0.000	1	128.2890	0.000	1	128.2890	0.000	1	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Br)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]C)(CH3)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Br){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]C)(CH3){1|B<4>,1|C<3>}	Br(C[5a]N[5a,6]C[5a])	126.3095	0.095	2	126.3095	0.009	2	126.3095	0.009	2	125.8573	3.431	65	126.1226	8.286	1122	126.0965	8.042	1245
727	727	924	0:SP2_SP-NON_SP2	C[5a]	C[5a]	Br	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(Br)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]Br)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(Br){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]Br){1|H<1>,1|N<3>,1|O<1>,1|S<4>,6|C<3>}	Br(C[5a]C[5a]N[5a])	127.5610	0.000	1	127.5610	0.000	1	127.5610	0.000	1	127.5610	0.000	1	126.1226	8.286	1122	126.0965	8.042	1245