818	542	869	0:SP2_SP2_SP2	C[5]	N[5]	Si[3]	3:3:3:	3:3:4:	4:3:3:	Si[3]-3:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[3]-4:P[3]-3:C[5]-3:	C[5](Si[3]C[3]P[3])(N[5]C[5]C)2	N[5](C[5]Si[3]N[5])(C[5]C[5]C)(CCCH)	Si[3](C[3]P[3]SiC)(P[3]C[3]Si)(C[5]N[5]2)	C[5](Si[3]C[3]P[3])(N[5]C[5]C)2{2|Si<3>,3|C<4>}	N[5](C[5]Si[3]N[5])(C[5]C[5]C)(CCCH){1|P<3>,3|C<4>}	Si[3](C[3]P[3]SiC)(P[3]C[3]Si)(C[5]N[5]2){2|C<3>,2|C<4>}	125.7475	7.799	2	125.7475	60.819	2	125.7475	60.819	2	125.7475	60.819	2	125.7475	60.819	2	125.7475	60.819	2
818	542	871	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:3:	4:3:3:	3:1:1:	C[5,6]-3:N[5]-3:O-3:	Se[5,5]-4:C[5]-3:C[6a]-3:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]C[6])(N[5]Se[5,5]C[6a])(OHH)	N[5](Se[5,5]C[5,6a]C[5,6]N[5])(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]C[5,6]C[6])(N[5]Se[5,5]C[6a])(OHH){1|C<2>,1|H<1>,1|N<4>,4|C<3>}	N[5](Se[5,5]C[5,6a]C[5,6]N[5])(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<2>,3|H<1>,7|C<3>}	O(C[5]C[5,6]N[5])(H)2	129.3100	0.000	1	129.3100	0.000	1	129.3100	0.000	1	129.3100	0.000	1	129.3100	0.000	1	129.3100	0.000	1
818	542	872	0:SP2_SP2_SP3	C[5]	N[5]	Si[3]	4:3:3:	3:3:4:	3:3:3:3:	Si[3]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[3]-3:C[3]-3:C[5]-3:C-3:	C[5](Si[3]C[3]2C)(N[5]C[5]C)2	N[5](C[5]Si[3]N[5])(C[5]C[5]C)(CCCH)	Si[3](C[3]C[6a]C[3])2(C[5]N[5]2)(CSi2)	C[5](Si[3]C[3]2C)(N[5]C[5]C)2{2|C<3>,2|C<4>}	N[5](C[5]Si[3]N[5])(C[5]C[5]C)(CCCH){2|C<4>,3|C<3>}	Si[3](C[3]C[6a]C[3])2(C[5]N[5]2)(CSi2){2|C<4>,6|C<3>}	126.7640	0.659	2	126.7640	0.434	2	126.7640	0.434	2	126.7640	0.434	2	126.7580	1.065	4	126.7580	1.065	4
818	542	872	0:SP2_SP2_SP3	C[5]	N[5]	Si[3]	4:3:3:	3:3:4:	4:3:3:2:	Si[3]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[3]-4:N[3]-3:C[5]-3:N-2:	C[5](Si[3]C[3]N[3]N)(N[5]C[5]C)2	N[5](C[5]Si[3]N[5])(C[5]C[5]C)(CCCH)	Si[3](C[3]C[6a]2N[3])(N[3]C[3]Si)(C[5]N[5]2)(NC[6a])	C[5](Si[3]C[3]N[3]N)(N[5]C[5]C)2{1|Si<4>,2|C<3>,2|C<4>}	N[5](C[5]Si[3]N[5])(C[5]C[5]C)(CCCH){1|N<2>,1|N<3>,3|C<4>}	Si[3](C[3]C[6a]2N[3])(N[3]C[3]Si)(C[5]N[5]2)(NC[6a]){2|C<4>,6|C<3>}	126.7520	1.662	2	126.7520	2.761	2	126.7520	2.761	2	126.7520	2.761	2	126.7580	1.065	4	126.7580	1.065	4
818	542	874	0:SP2_SP2_SP3	C[5,6]	N[5]	B[6]	3:3:4:	3:3:2:	3:2:4:4:	N[5,6]-3:N[5]-3:B[6]-4:	C[5,6]-3:C[6a]-3:N[5]-2:	C[5,6]-3:O[6]-2:C-4:C-4:	C[5,6](N[5,6]C[6,6a]C[5])(N[5]C[6a]N[5])(B[6]O[6]CC)	N[5](C[5,6]N[5,6]B[6])(C[6a]C[6a]2)(N[5]C[5])	B[6](C[5,6]N[5,6]N[5])(O[6]C[6,6a])(CCHH)2	C[5,6](N[5,6]C[6,6a]C[5])(N[5]C[6a]N[5])(B[6]O[6]CC){1|H<1>,4|C<3>}	N[5](C[5,6]N[5,6]B[6])(C[6a]C[6a]2)(N[5]C[5]){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	B[6](C[5,6]N[5,6]N[5])(O[6]C[6,6a])(CCHH)2{1|N<2>,4|C<3>}	136.3835	0.120	2	136.3835	0.014	2	136.3835	0.014	2	136.3835	0.014	2	132.0969	11.483	7	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5,6]	N[5]	B[6]	3:3:4:	3:3:3:	3:2:4:4:	N[5,6]-3:N[5]-3:B[6]-4:	C[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-3:O[6]-2:C-4:C-4:	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(B[6]O[6]CC)	N[5](C[5,6]N[5,6]B[6])(C[6a]C[6a]2)(C[5]C[5]C)	B[6](C[5,6]N[5,6]N[5])(O[6]C[6])(CCHH)2	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(B[6]O[6]CC){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6]N[5,6]B[6])(C[6a]C[6a]2)(C[5]C[5]C){1|O<2>,2|C<3>,6|C<4>}	B[6](C[5,6]N[5,6]N[5])(O[6]C[6])(CCHH)2{1|C<4>,1|H<1>,4|C<3>}	132.7790	0.000	1	132.7790	0.000	1	132.7790	0.000	1	132.7790	0.000	1	132.0969	11.483	7	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5,6]	N[5]	B[6]	3:3:4:	3:3:3:	3:4:1:1:	N[5,6]-3:N[5]-3:B[6]-4:	C[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-3:N[6]-4:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(B[6]N[6]HH)	N[5](C[5,6]N[5,6]B[6])(C[6a]C[6a]2)(C[5]C[5]H)	B[6](C[5,6]N[5,6]N[5])(N[6]C[6]CH)(H)2	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(B[6]N[6]HH){2|C<3>,2|C<4>,5|H<1>}	N[5](C[5,6]N[5,6]B[6])(C[6a]C[6a]2)(C[5]C[5]H){1|N<4>,2|C<3>,3|C<4>,3|H<1>}	B[6](C[5,6]N[5,6]N[5])(N[6]C[6]CH)(H)2{1|C<4>,2|H<1>,3|C<3>}	128.1380	0.000	1	128.1380	0.000	1	128.1380	0.000	1	128.1380	0.000	1	132.0969	11.483	7	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5,6]	N[5]	B[6]	3:3:4:	3:3:3:	3:4:3:1:	N[5,6]-3:N[5]-3:B[6]-4:	C[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-3:C[6]-4:N-3:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(B[6]C[6]HN)	N[5](C[5,6]N[5,6]B[6])(C[6a]C[6a]2)(C[5]C[5]H)	B[6](C[5,6]N[5,6]N[5])(C[6]C[6,6a]CC)(NCC)(H)	C[5,6](N[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(B[6]C[6]HN){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6]N[5,6]B[6])(C[6a]C[6a]2)(C[5]C[5]H){1|N<3>,2|H<1>,3|C<3>,3|C<4>}	B[6](C[5,6]N[5,6]N[5])(C[6]C[6,6a]CC)(NCC)(H){5|C<3>}	132.4140	0.000	1	132.4140	0.000	1	132.4140	0.000	1	132.4140	0.000	1	132.0969	11.483	7	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5,6]	N[5]	B[6]	3:4:3:	3:3:4:	3:3:4:4:	N[5,6]-3:B[6]-4:N[5]-3:	C[5,6]-3:C[5]-3:C-4:	N[5a,6]-3:C[5,6]-3:C-4:C-4:	C[5,6](N[5,6]C[6,6a]C[5])(B[6]N[5a,6]CC)(N[5]C[5]C)	N[5](C[5,6]N[5,6]B[6])(C[5]C[5]H)(CH3)	B[6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6]N[5,6]N[5])(CCHH)2	C[5,6](N[5,6]C[6,6a]C[5])(B[6]N[5a,6]CC)(N[5]C[5]C){1|N<2>,2|C<3>,2|H<1>}	N[5](C[5,6]N[5,6]B[6])(C[5]C[5]H)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	B[6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6]N[5,6]N[5])(CCHH)2{1|C<4>,1|H<1>,1|N<2>,4|C<3>}	129.0280	0.000	1	129.0280	0.000	1	129.0280	0.000	1	129.0280	0.000	1	132.0969	11.483	7	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5,6]	N[5]	B[6]	4:3:3:	3:3:4:	3:3:3:1:	B[6]-4:N[5,6]-3:N[5]-3:	C[5,6]-3:C[5]-3:C-4:	C[6,6a]-3:C[5,6]-3:N[6]-3:H-1:	C[5,6](B[6]C[6,6a]N[6]H)(N[5,6]C[5]C[6])(N[5]C[5]C)	N[5](C[5,6]N[5,6]B[6])(C[5]C[5]H)(CC[6a]HH)	B[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]N[5])(N[6]C[6]2)(H)	C[5,6](B[6]C[6,6a]N[6]H)(N[5,6]C[5]C[6])(N[5]C[5]C){4|C<3>,4|H<1>}	N[5](C[5,6]N[5,6]B[6])(C[5]C[5]H)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	B[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]N[5])(N[6]C[6]2)(H){2|C<4>,2|H<1>,7|C<3>}	129.5520	0.000	1	129.5520	0.000	1	129.5520	0.000	1	129.5520	0.000	1	132.0969	11.483	7	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5,5]	B[6,6]	3:3:4:	3:3:4:	4:4:3:1:	N[5,5]-3:N[5,5]-3:B[6,6]-4:	C[5,5]-3:C[5]-3:C[5]-4:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](N[5,5]C[5,5]C[5])2(B[6,6]C[6,6]2H)	N[5,5](C[5,5]C[5,5]O[5])(C[5]B[6,6]N[5,5])(C[5]C[5]CH)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5,5]2)(H)	C[5](N[5,5]C[5,5]C[5])2(B[6,6]C[6,6]2H){2|O<2>,4|H<1>,8|C<4>}	N[5,5](C[5,5]C[5,5]O[5])(C[5]B[6,6]N[5,5])(C[5]C[5]CH){1|O<2>,3|C<4>,3|H<1>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5,5]2)(H){2|C<3>,4|C<4>,8|H<1>}	128.7585	5.002	4	128.7585	25.018	4	128.7585	25.018	4	128.7585	25.018	4	128.7585	25.018	4	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[3x6]	4:3:3:	3:3:3:	3:3:2:3:	B[3x6]-4:N[5]-3:N[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:O[6,6]-2:C[5]-3:	C[5](B[3x6]C[6,6,6a]2O[6,6])(N[5]C[6a]C[5])2	N[5](C[5]B[3x6]N[5])(C[6a]C[6a]2)(C[5]C[5]H)	B[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(O[6,6]O[6,6])(C[5]N[5]2)	C[5](B[3x6]C[6,6,6a]2O[6,6])(N[5]C[6a]C[5])2{1|O<2>,2|H<1>,8|C<3>}	N[5](C[5]B[3x6]N[5])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,1|O<2>,2|C<4>,5|C<3>}	B[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(O[6,6]O[6,6])(C[5]N[5]2){1|B<4>,2|H<1>,8|C<3>}	127.1770	5.142	4	127.1770	26.440	4	127.1770	26.440	4	127.1770	26.440	4	127.1548	12.426	8	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[3x6]	4:3:3:	3:3:3:	3:3:4:3:	B[3x6]-4:N[5]-3:N[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-4:C[5]-3:	C[5](B[3x6]C[6,6,6a]2C[6,6])(N[5]C[6a]C[5])2	N[5](C[5]B[3x6]N[5])(C[6a]C[6a]2)(C[5]C[5]H)	B[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]HH)(C[5]N[5]2)	C[5](B[3x6]C[6,6,6a]2C[6,6])(N[5]C[6a]C[5])2{1|C<4>,4|H<1>,8|C<3>}	N[5](C[5]B[3x6]N[5])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,3|C<4>,5|C<3>}	B[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]HH)(C[5]N[5]2){1|B<4>,4|H<1>,8|C<3>}	127.1325	1.598	4	127.1325	2.553	4	127.1325	2.553	4	127.1325	2.553	4	127.1548	12.426	8	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:3:	4:4:3:1:	B[6,6]-4:C[5]-3:N[5]-3:	C[5]-3:C[5]-3:C[6a]-3:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(C[5]C[6a]N[5])(N[5]C[6a]C[5])	N[5](C[5]B[6,6]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	B[6,6](C[6,6]C[6]2H)2(C[5]C[5]N[5])(H)	C[5](B[6,6]C[6,6]2H)(C[5]C[6a]N[5])(N[5]C[6a]C[5]){2|H<1>,4|C<4>,6|C<3>}	N[5](C[5]B[6,6]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|H<1>,4|C<4>,6|C<3>}	B[6,6](C[6,6]C[6]2H)2(C[5]C[5]N[5])(H){1|N<3>,2|C<4>,3|C<3>,8|H<1>}	121.9350	0.000	1	121.9350	0.000	1	121.9350	0.000	1	124.9670	8.487	5	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:3:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:B[6,6]-3:C[5]-3:	C[6,6]-4:C[6,6]-4:C[5]-3:I-1:	C[5](B[6,6]C[6,6]2I)(N[5]B[6,6]C[5])(N[5]C[5]C)	N[5](C[5]B[6,6]N[5])(B[6,6]C[6,6]2)(C[5]C[5]H)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(I)	C[5](B[6,6]C[6,6]2I)(N[5]B[6,6]C[5])(N[5]C[5]C){4|H<1>,6|C<4>}	N[5](C[5]B[6,6]N[5])(B[6,6]C[6,6]2)(C[5]C[5]H){1|I<1>,3|H<1>,7|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(I){1|B<3>,2|C<3>,3|C<4>,8|H<1>}	123.3430	0.000	1	123.3430	0.000	1	123.3430	0.000	1	124.9670	8.487	5	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:3:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(N[5]C[6a]C[5])(N[5]C[5]C)	N[5](C[5]B[6,6]N[5])(C[6a]C[6a]2)(C[5]C[5]H)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H)	C[5](B[6,6]C[6,6]2H)(N[5]C[6a]C[5])(N[5]C[5]C){2|C<3>,4|C<4>,4|H<1>}	N[5](C[5]B[6,6]N[5])(C[6a]C[6a]2)(C[5]C[5]H){2|C<3>,3|C<4>,4|H<1>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H){3|C<3>,3|C<4>,8|H<1>}	123.3730	0.000	1	123.3730	0.000	1	126.5190	7.446	3	124.9670	8.487	5	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:3:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(N[5]C[6a]C[5])2	N[5](C[5]B[6,6]N[5])(C[6a]C[6a]2)(C[5]C[5]H)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H)	C[5](B[6,6]C[6,6]2H)(N[5]C[6a]C[5])2{4|C<3>,4|C<4>,4|H<1>}	N[5](C[5]B[6,6]N[5])(C[6a]C[6a]2)(C[5]C[5]H){2|H<1>,3|C<3>,4|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H){2|C<4>,4|C<3>,8|H<1>}	128.0920	0.214	2	128.0920	0.046	2	126.5190	7.446	3	124.9670	8.487	5	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2	N[5](C[5]B[6,6]N[5])(C[5]C[5]C)(CH3)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H)	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2{2|H<1>,6|C<4>}	N[5](C[5]B[6,6]N[5])(C[5]C[5]C)(CH3){1|H<1>,4|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H){2|C<3>,4|C<4>,8|H<1>}	128.0880	6.023	4	128.0880	36.278	4	128.1811	28.398	17	128.2894	26.939	18	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2	N[5](C[5]B[6,6]N[5])(C[5]C[5]Cl)(CH3)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H)	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2{2|Cl<1>,2|H<1>,4|C<4>}	N[5](C[5]B[6,6]N[5])(C[5]C[5]Cl)(CH3){1|Cl<1>,1|H<1>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H){2|C<3>,4|C<4>,8|H<1>}	127.6595	8.581	2	127.6595	73.629	2	128.1811	28.398	17	128.2894	26.939	18	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CCCH)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H)	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2{4|C<4>,4|H<1>}	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CCCH){2|H<1>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H){2|C<3>,4|C<4>,8|H<1>}	126.2505	5.034	6	126.2505	25.346	6	128.1811	28.398	17	128.2894	26.939	18	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CCHH)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H)	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2{4|C<4>,4|H<1>}	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CCHH){2|H<1>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H){2|C<3>,4|C<4>,8|H<1>}	132.9345	0.620	2	132.9345	0.385	2	128.1811	28.398	17	128.2894	26.939	18	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CH3)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H)	C[5](B[6,6]C[6,6]2H)(N[5]C[5]C)2{4|C<4>,4|H<1>}	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CH3){2|H<1>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H){2|C<3>,4|C<4>,8|H<1>}	127.7580	7.582	2	127.7580	57.481	2	128.1811	28.398	17	128.2894	26.939	18	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:C[5]-3:H-1:	C[5](B[6,6]C[6,6]2H)(N[5]C[6a]C[5])(N[5]C[5]C)	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CH3)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H)	C[5](B[6,6]C[6,6]2H)(N[5]C[6a]C[5])(N[5]C[5]C){2|C<3>,4|C<4>,4|H<1>}	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(H){3|C<3>,3|C<4>,8|H<1>}	132.5190	0.000	1	132.5190	0.000	1	128.1811	28.398	17	128.2894	26.939	18	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:1:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:C[5]-3:I-1:	C[5](B[6,6]C[6,6]2I)(N[5]B[6,6]C[5])(N[5]C[5]C)	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CH3)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(I)	C[5](B[6,6]C[6,6]2I)(N[5]B[6,6]C[5])(N[5]C[5]C){4|H<1>,6|C<4>}	N[5](C[5]B[6,6]N[5])(C[5]C[5]H)(CH3){1|B<3>,1|H<1>,1|I<1>,2|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)(I){1|B<3>,2|C<3>,3|C<4>,8|H<1>}	130.1310	0.000	1	130.1310	0.000	1	130.1310	0.000	1	128.2894	26.939	18	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6,6]	4:3:3:	3:3:4:	4:4:3:3:	B[6,6]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6,6]-4:C[6,6]-4:C[5]-3:C[5]-3:	C[5](B[6,6]C[6,6]2C[5])(N[5]C[5]C)2	N[5](C[5]B[6,6]N[5])(C[5]C[5]Cl)(CH3)	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)2	C[5](B[6,6]C[6,6]2C[5])(N[5]C[5]C)2{2|Cl<1>,2|H<1>,2|N<3>,4|C<4>}	N[5](C[5]B[6,6]N[5])(C[5]C[5]Cl)(CH3){1|Cl<1>,1|C<3>,3|C<4>}	B[6,6](C[6,6]C[6]2H)2(C[5]N[5]2)2{4|C<3>,6|C<4>,8|H<1>}	127.8695	4.469	4	127.8695	19.968	4	127.8695	19.968	4	127.8695	19.968	4	127.6119	22.897	27	128.2818	20.555	48
818	542	874	0:SP2_SP2_SP3	C[5]	N[5]	B[6]	4:3:3:	3:3:3:	3:3:3:2:	B[6]-4:N[5]-3:N[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	C[6,6a]-3:C[6,6a]-3:C[5]-3:N-2:	C[5](B[6]C[6,6a]2N)(N[5]C[6a]C[5])2	N[5](C[5]B[6]N[5])(C[6a]C[6a]2)(C[5]C[5]H)	B[6](C[6,6a]C[6,6a]C[6a])2(C[5]N[5]2)(NC)	C[5](B[6]C[6,6a]2N)(N[5]C[6a]C[5])2{2|H<1>,8|C<3>}	N[5](C[5]B[6]N[5])(C[6a]C[6a]2)(C[5]C[5]H){1|H<1>,1|N<2>,2|C<4>,5|C<3>}	B[6](C[6,6a]C[6,6a]C[6a])2(C[5]N[5]2)(NC){1|B<4>,2|H<1>,8|C<3>}	127.5270	3.690	2	127.5270	13.614	2	127.5270	13.614	2	127.5270	13.614	2	127.5270	13.614	2	128.2818	20.555	48
818	542	874	6:SP2_SP2_SP3	C[5,6]	N[5,6]	B[6]	3:3:4:	3:3:3:	3:2:4:4:	N[5,6]-3:N[5]-3:B[6]-4:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5,6]-3:O[6]-2:C-4:C-4:	C[5,6](N[5,6]C[6,6a]C[5])(N[5]C[6a]N[5])(B[6]O[6]CC)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]B[6]N[5])(C[5]N[5]H)	B[6](C[5,6]N[5,6]N[5])(O[6]C[6,6a])(CCHH)2	C[5,6](N[5,6]C[6,6a]C[5])(N[5]C[6a]N[5])(B[6]O[6]CC){1|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]B[6]N[5])(C[5]N[5]H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	B[6](C[5,6]N[5,6]N[5])(O[6]C[6,6a])(CCHH)2{1|N<2>,4|C<3>}	119.9885	0.176	2	119.9885	0.031	2	119.9885	0.031	2	119.9885	0.031	2	122.6796	7.395	8	122.6796	7.395	8
818	542	874	6:SP2_SP2_SP3	C[5,6]	N[5,6]	B[6]	3:3:4:	3:3:3:	3:4:3:1:	N[5,6]-3:N[5]-3:B[6]-4:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-4:N-3:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(B[6]C[6]HN)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]B[6]N[5])(C[5]C[5]H)	B[6](C[5,6]N[5,6]N[5])(C[6]C[6,6a]CC)(NCC)(H)	C[5,6](N[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(B[6]C[6]HN){2|C<4>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]B[6]N[5])(C[5]C[5]H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	B[6](C[5,6]N[5,6]N[5])(C[6]C[6,6a]CC)(NCC)(H){5|C<3>}	121.0360	0.000	1	121.0360	0.000	1	121.0360	0.000	1	121.0360	0.000	1	122.6796	7.395	8	122.6796	7.395	8
818	542	874	6:SP2_SP2_SP3	C[5,6]	N[5,6]	B[6]	3:3:4:	3:4:3:	3:2:4:4:	N[5,6]-3:N[5]-3:B[6]-4:	C[5,6]-3:C[6]-4:C[5]-3:	C[5,6]-3:O[6]-2:C-4:C-4:	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(B[6]O[6]CC)	N[5,6](C[5,6]B[6]N[5])(C[6]C[6]HH)(C[5]C[5]C)	B[6](C[5,6]N[5,6]N[5])(O[6]C[6])(CCHH)2	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(B[6]O[6]CC){2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]B[6]N[5])(C[6]C[6]HH)(C[5]C[5]C){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	B[6](C[5,6]N[5,6]N[5])(O[6]C[6])(CCHH)2{1|C<4>,1|H<1>,4|C<3>}	122.6170	0.000	1	122.6170	0.000	1	122.6170	0.000	1	122.6170	0.000	1	122.6796	7.395	8	122.6796	7.395	8
818	542	874	6:SP2_SP2_SP3	C[5,6]	N[5,6]	B[6]	3:3:4:	3:4:3:	3:4:1:1:	N[5,6]-3:N[5]-3:B[6]-4:	C[5,6]-3:C[6]-4:C[5]-3:	C[5,6]-3:N[6]-4:H-1:H-1:	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(B[6]N[6]HH)	N[5,6](C[5,6]B[6]N[5])(C[6]C[6]HH)(C[5]C[5]H)	B[6](C[5,6]N[5,6]N[5])(N[6]C[6]CH)(H)2	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(B[6]N[6]HH){2|C<3>,2|C<4>,5|H<1>}	N[5,6](C[5,6]B[6]N[5])(C[6]C[6]HH)(C[5]C[5]H){1|C<3>,1|N<4>,5|H<1>}	B[6](C[5,6]N[5,6]N[5])(N[6]C[6]CH)(H)2{1|C<4>,2|H<1>,3|C<3>}	126.0040	0.000	1	126.0040	0.000	1	126.0040	0.000	1	126.0040	0.000	1	122.6796	7.395	8	122.6796	7.395	8
818	542	874	6:SP2_SP2_SP3	C[5,6]	N[5,6]	B[6]	3:4:3:	3:3:3:	3:3:4:4:	N[5,6]-3:B[6]-4:N[5]-3:	C[6,6a]-3:C[5,6]-3:C[5]-3:	N[5a,6]-3:C[5,6]-3:C-4:C-4:	C[5,6](N[5,6]C[6,6a]C[5])(B[6]N[5a,6]CC)(N[5]C[5]C)	N[5,6](C[6,6a]C[5a,6,6a]N[6a])(C[5,6]B[6]N[5])(C[5]C[5]H)	B[6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6]N[5,6]N[5])(CCHH)2	C[5,6](N[5,6]C[6,6a]C[5])(B[6]N[5a,6]CC)(N[5]C[5]C){1|N<2>,2|C<3>,2|H<1>}	N[5,6](C[6,6a]C[5a,6,6a]N[6a])(C[5,6]B[6]N[5])(C[5]C[5]H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	B[6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6]N[5,6]N[5])(CCHH)2{1|C<4>,1|H<1>,1|N<2>,4|C<3>}	126.6240	0.000	1	126.6240	0.000	1	126.6240	0.000	1	126.6240	0.000	1	122.6796	7.395	8	122.6796	7.395	8
818	542	874	6:SP2_SP2_SP3	C[5,6]	N[5,6]	B[6]	3:4:3:	3:4:3:	3:2:4:4:	N[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[5,6]-3:O[6]-2:C-4:C-4:	C[5,6](N[5,6]C[5]C[6])(B[6]O[6]CC)(C[5]N[5]H)	N[5,6](C[5,6]B[6]C[5])(C[6]C[6]HH)(C[5]N[5]H)	B[6](C[5,6]N[5,6]C[5])(O[6]C[6])(CCHH)2	C[5,6](N[5,6]C[5]C[6])(B[6]O[6]CC)(C[5]N[5]H){2|C<4>,3|H<1>}	N[5,6](C[5,6]B[6]C[5])(C[6]C[6]HH)(C[5]N[5]H){1|O<2>,2|H<1>,4|C<4>}	B[6](C[5,6]N[5,6]C[5])(O[6]C[6])(CCHH)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>}	120.6000	0.000	1	120.6000	0.000	1	120.6000	0.000	1	120.6000	0.000	1	122.6796	7.395	8	122.6796	7.395	8
818	542	874	6:SP2_SP2_SP3	C[5,6]	N[5,6]	B[6]	4:3:3:	3:4:3:	3:3:3:1:	B[6]-4:N[5,6]-3:N[5]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[6,6a]-3:C[5,6]-3:N[6]-3:H-1:	C[5,6](B[6]C[6,6a]N[6]H)(N[5,6]C[5]C[6])(N[5]C[5]C)	N[5,6](C[5,6]B[6]N[5])(C[6]C[6,6a]HH)(C[5]C[5]H)	B[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]N[5])(N[6]C[6]2)(H)	C[5,6](B[6]C[6,6a]N[6]H)(N[5,6]C[5]C[6])(N[5]C[5]C){4|C<3>,4|H<1>}	N[5,6](C[5,6]B[6]N[5])(C[6]C[6,6a]HH)(C[5]C[5]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	B[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]N[5])(N[6]C[6]2)(H){2|C<4>,2|H<1>,7|C<3>}	124.5790	0.000	1	124.5790	0.000	1	124.5790	0.000	1	124.5790	0.000	1	122.6796	7.395	8	122.6796	7.395	8
818	542	878	0:SP2_SP-NON_SP2	C[5]	N[5]	Ga[4]	3:3:4:	3:3:4:	3:3:3:1:	N[5]-3:N[5]-3:Ga[4]-4:	C[5,6a]-3:C[5]-3:C-4:	P[4]-3:P[4]-3:C[5]-3:H-1:	C[5](N[5]C[5,6a]C)2(Ga[4]P[4]2H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Ga[4]N[5])(CCCH)	Ga[4](P[4]Ga[4]Si)2(C[5]N[5]2)(H)	C[5](N[5]C[5,6a]C)2(Ga[4]P[4]2H){1|Ga<4>,2|Si<4>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Ga[4]N[5])(CCCH){1|C<4>,2|C<3>,2|H<1>,2|P<3>}	Ga[4](P[4]Ga[4]Si)2(C[5]N[5]2)(H){1|H<1>,2|C<4>,3|C<3>}	126.5867	1.052	4	126.5867	1.107	4	126.5867	1.107	4	126.5867	1.107	4	127.0921	1.334	8	127.0921	1.334	8
818	542	878	0:SP2_SP-NON_SP2	C[5]	N[5]	Ga[4]	4:3:3:	3:3:4:	3:3:3:1:	Ga[4]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	P[4]-3:P[4]-3:C[5]-3:H-1:	C[5](Ga[4]P[4]2H)(N[5]C[5]C)2	N[5](C[5]Ga[4]N[5])(C[5]C[5]H)(CCCH)	Ga[4](P[4]Ga[4]Si)2(C[5]N[5]2)(H)	C[5](Ga[4]P[4]2H)(N[5]C[5]C)2{1|Ga<4>,2|Si<4>,2|H<1>}	N[5](C[5]Ga[4]N[5])(C[5]C[5]H)(CCCH){1|C<4>,2|H<1>,2|P<3>}	Ga[4](P[4]Ga[4]Si)2(C[5]N[5]2)(H){1|H<1>,2|C<4>,3|C<3>}	127.5975	1.151	4	127.5975	1.325	4	127.5975	1.325	4	127.5975	1.325	4	127.0921	1.334	8	127.0921	1.334	8
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:2:4:	3:3:1:1:	C[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-2:C-4:	C[5]-3:N-3:Cl-1:H-1:	C[5](C[5]N[5]H)(N[5]C[5]C)(SiClHN)	N[5](C[5]C[5]Si)(C[5]N[5])(CC3)	Si(C[5]C[5]N[5])(NC[6a]Si)(Cl)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(SiClHN){1|C<4>}	N[5](C[5]C[5]Si)(C[5]N[5])(CC3){1|C<4>,1|H<1>}	Si(C[5]C[5]N[5])(NC[6a]Si)(Cl)(H)	133.9490	0.000	1	133.9490	0.000	1	133.9490	0.000	1	133.9490	0.000	1	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:2:	3:1:1:1:	N[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-2:	C[5]-3:Cl-1:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(SiCl3)	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5])	Si(C[5]C[5]N[5])(Cl)3	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(SiCl3){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5]){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]C[5]N[5])(Cl)3	130.0265	0.217	2	130.0265	0.047	2	130.0265	0.047	2	130.0265	0.047	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:2:	3:3:1:1:	N[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-2:	C[5]-3:N-3:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(SiCl2N)	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5])	Si(C[5]C[5]N[5])(NC[3x6]H)(Cl)2	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(SiCl2N){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5]){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]C[5]N[5])(NC[3x6]H)(Cl)2	128.8330	0.000	1	128.8330	0.000	1	128.8330	0.000	1	128.8330	0.000	1	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:3:	3:4:1:1:	N[5]-3:N[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:B-4:H-1:H-1:	C[5](N[5]C[6a]C[5])2(SiBHH)	N[5](C[6a]C[6a]2)(C[5]N[5]Si)(C[5]C[5]H)	Si(C[5]N[5]2)(BH3)(H)2	C[5](N[5]C[6a]C[5])2(SiBHH){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Si)(C[5]C[5]H){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]N[5]2)(BH3)(H)2	127.1985	0.187	2	127.1985	0.035	2	127.1985	0.035	2	127.1985	0.035	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:3:	3:4:4:4:	N[5]-3:C[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(SiC3)	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5]Cu)	Si(C[5]C[5]N[5])(CH3)3	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(SiC3){1|Cu<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5]Cu){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]C[5]N[5])(CH3)3	130.5980	0.000	1	130.5980	0.000	1	130.5980	0.000	1	128.3453	4.129	3	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:3:	3:4:4:4:	N[5]-3:N[5]-3:Si-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-4:C-4:	C[5](N[5]C[6a]C[5])2(SiC3)	N[5](C[6a]C[6a]2)(C[5]N[5]Si)(C[5]C[5]H)	Si(C[5]N[5]2)(CH3)3	C[5](N[5]C[6a]C[5])2(SiC3){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Si)(C[5]C[5]H){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]N[5]2)(CH3)3	127.2190	0.803	2	127.2190	0.645	2	127.2190	0.645	2	128.3453	4.129	3	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:2:2:1:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-2:N-2:Cl-1:	C[5](N[5]C[5]C)2(SiClNN)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH)	Si(C[5]N[5]2)(NC[6a])(NC)(Cl)	C[5](N[5]C[5]C)2(SiClNN){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH){2|C<4>}	Si(C[5]N[5]2)(NC[6a])(NC)(Cl)	126.7180	0.320	2	126.7180	0.102	2	126.7180	0.102	2	127.0598	0.237	4	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:2:2:1:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-2:O-2:O-1:	C[5](N[5]C[5]C)2(SiNOO)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CH3)	Si(C[5]N[5]2)(NC[5])(OSi)(O)	C[5](N[5]C[5]C)2(SiNOO){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CH3){2|C<4>}	Si(C[5]N[5]2)(NC[5])(OSi)(O)	127.4015	0.377	2	127.4015	0.142	2	127.4015	0.142	2	127.0598	0.237	4	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:2:2:2:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-2:O-2:O-2:	C[5](N[5]C[5]C)2(SiNOO)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH)	Si(C[5]N[5]2)(NC[6a])(OSi)(OP)	C[5](N[5]C[5]C)2(SiNOO){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH){2|C<4>}	Si(C[5]N[5]2)(NC[6a])(OSi)(OP)	126.3100	6.925	2	126.3100	47.961	2	126.3100	47.961	2	126.3100	47.961	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:2:3:1:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-2:C-3:Cl-1:	C[5](N[5]C[5]C)2(SiClCN)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH)	Si(C[5]N[5]2)(NC[6a])(CCH)(Cl)	C[5](N[5]C[5]C)2(SiClCN){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH){2|C<4>}	Si(C[5]N[5]2)(NC[6a])(CCH)(Cl)	126.7855	1.540	6	126.7855	2.372	6	126.7855	2.372	6	126.7855	2.372	6	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:3:2:1:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:N-2:Cl-1:	C[5](N[5]C[5]C)2(SiClCN)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH)	Si(C[5]N[5]2)(CC[6a]C)(NC[6a])(Cl)	C[5](N[5]C[5]C)2(SiClCN){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH){2|C<4>}	Si(C[5]N[5]2)(CC[6a]C)(NC[6a])(Cl)	126.4267	2.372	4	126.4267	5.626	4	126.4267	5.626	4	126.4267	5.626	4	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:3:2:2:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:P-3:N-2:O-2:	C[5](N[5]C[5]C)2(SiNOP)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH)	Si(C[5]N[5]2)(PC[6a]2)(NC[6a])(OSi)	C[5](N[5]C[5]C)2(SiNOP){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH){2|C<4>}	Si(C[5]N[5]2)(PC[6a]2)(NC[6a])(OSi)	126.9145	5.602	2	126.9145	31.387	2	126.9145	31.387	2	126.9145	31.387	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:4:2:1:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:Si-4:O-2:O-1:	C[5](N[5]C[5]C)2(SiSiOO)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH)	Si(C[5]N[5]2)(SiC3)(OSi)(O)	C[5](N[5]C[5]C)2(SiSiOO){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH){2|C<4>}	Si(C[5]N[5]2)(SiC3)(OSi)(O)	127.1280	3.451	2	127.1280	11.907	2	127.1280	11.907	2	127.1280	11.907	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:4:3:1:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:Si-4:C-3:Cl-1:	C[5](N[5]C[5]C)2(SiClSiC)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH)	Si(C[5]N[5]2)(SiC3)(CSi2)(Cl)	C[5](N[5]C[5]C)2(SiClSiC){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CCCH){2|C<4>}	Si(C[5]N[5]2)(SiC3)(CSi2)(Cl)	127.0200	5.637	2	127.0200	31.776	2	127.0200	31.776	2	127.0200	31.776	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:4:4:4:	C[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]N[5]H)(N[5]C[5]C)(SiC3)	N[5](C[5]C[5]Si)(C[5]N[5]N)(CCCH)	Si(C[5]C[5]N[5])(CH3)3	C[5](C[5]N[5]H)(N[5]C[5]C)(SiC3){1|C<4>,1|N<2>}	N[5](C[5]C[5]Si)(C[5]N[5]N)(CCCH){1|C<4>,1|H<1>}	Si(C[5]C[5]N[5])(CH3)3	127.9790	0.000	1	127.9790	0.000	1	125.4535	12.756	2	130.3979	13.994	21	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:4:4:4:	C[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:C-4:C-4:	C[5](C[5]N[5]Pd)(N[5]C[5]C)(SiC3)	N[5](C[5]C[5]Si)(C[5]N[5]H)(CH3)	Si(C[5]C[5]N[5])(CH3)3	C[5](C[5]N[5]Pd)(N[5]C[5]C)(SiC3){1|C<4>,1|H<1>}	N[5](C[5]C[5]Si)(C[5]N[5]H)(CH3){1|Pd<4>,1|C<4>}	Si(C[5]C[5]N[5])(CH3)3	122.9280	0.000	1	122.9280	0.000	1	125.4535	12.756	2	130.3979	13.994	21	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:4:4:4:	N[5]-3:N[5]-3:Si-4:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-4:C-4:C-4:	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]C)(SiC3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CCCH)	Si(C[5]N[5]2)(CNiSi2)(CH3)2	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]C)(SiC3){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CCCH){1|Ni<5>,1|H<1>,2|C<3>}	Si(C[5]N[5]2)(CNiSi2)(CH3)2	133.2457	1.756	3	133.2457	3.084	3	132.3461	2.510	15	130.3979	13.994	21	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:4:4:4:	N[5]-3:N[5]-3:Si-4:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-4:C-4:C-4:	C[5](N[5]C[5,6a]Zn)(N[5]C[5,6a]C)(SiC3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CCCH)	Si(C[5]N[5]2)(CSi2Zn)(CH3)2	C[5](N[5]C[5,6a]Zn)(N[5]C[5,6a]C)(SiC3){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Si)(CCCH){1|Zn<4>,1|H<1>,2|C<3>}	Si(C[5]N[5]2)(CSi2Zn)(CH3)2	132.1212	1.535	12	132.1212	2.358	12	132.3461	2.510	15	130.3979	13.994	21	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:4:4:4:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:C-4:C-4:	C[5](N[5]C[5]C)2(SiC3)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CC3)	Si(C[5]N[5]2)(CH3)3	C[5](N[5]C[5]C)2(SiC3){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CC3){2|C<4>}	Si(C[5]N[5]2)(CH3)3	123.7600	0.033	2	123.7600	0.001	2	125.5643	10.903	4	130.3979	13.994	21	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	3:4:4:4:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:C-4:C-4:	C[5](N[5]C[5]C)2(SiC3)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CH3)	Si(C[5]N[5]2)(CH3)3	C[5](N[5]C[5]C)2(SiC3){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CH3){2|C<4>}	Si(C[5]N[5]2)(CH3)3	127.3685	4.437	2	127.3685	19.688	2	125.5643	10.903	4	130.3979	13.994	21	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:3:4:	3:3:4:	4:3:4:1:	N[5]-3:N[5]-3:Si-4:	C[5]-3:C[5]-3:C-4:	B-4:C[5]-3:Si-4:H-1:	C[5](N[5]C[5]C)2(SiSiBH)	N[5](C[5]N[5]Si)(C[5]C[5]C)(CH3)	Si(BC[6a]Br2)(C[5]N[5]2)(SiC3)(H)	C[5](N[5]C[5]C)2(SiSiBH){2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CH3){2|C<4>}	Si(BC[6a]Br2)(C[5]N[5]2)(SiC3)(H)	127.1925	1.344	2	127.1925	1.807	2	127.1925	1.807	2	127.1925	1.807	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:4:4:	3:4:3:	3:1:1:1:	N[5]-3:C[5]-4:Si-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:Cl-1:Cl-1:S-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2S)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si)	Si(C[5]C[5]N[5])(Cl)2(S)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2S){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5])(Cl)2(S)	127.5980	0.000	3	127.5980	0.000	3	127.5980	0.000	3	127.5980	0.000	3	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:4:4:	3:4:3:	3:2:1:1:	N[5]-3:C[5]-4:Si-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:N-2:I-1:I-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiIIN)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si)	Si(C[5]C[5]N[5])(NSi)(I)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiIIN){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5])(NSi)(I)2	121.7620	0.000	1	121.7620	0.000	1	121.7620	0.000	1	121.7620	0.000	1	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:4:4:	3:4:3:	3:3:1:1:	N[5]-3:C[5]-4:Si-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:P-3:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2P)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si)	Si(C[5]C[5]N[5])(PC[6a]2)(Cl)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2P){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5])(PC[6a]2)(Cl)2	126.6410	0.000	1	126.6410	0.000	1	126.6410	0.000	1	126.6410	0.000	1	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:4:4:	3:4:3:	3:4:4:1:	N[5]-3:C[5]-4:Si-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C-4:C-4:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiClCC)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si)	Si(C[5]C[5]N[5])(CH3)2(Cl)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiClCC){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5])(CH3)2(Cl)	124.3890	0.000	1	124.3890	0.000	1	124.3890	0.000	1	123.5965	1.256	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	3:4:4:	3:4:3:	3:4:4:1:	N[5]-3:C[5]-4:Si-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:Si-4:C-4:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiClSiC)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si)	Si(C[5]C[5]N[5])(SiC[5]ClC)(CH3)(Cl)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiClSiC){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5])(SiC[5]ClC)(CH3)(Cl)	122.8040	0.000	1	122.8040	0.000	1	122.8040	0.000	1	123.5965	1.256	2	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	4:3:3:	3:3:4:	3:3:3:1:	Si-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:C[5]-3:Se-1:	C[5](SiC[6a]C[5]Se)(N[5]C[5]C)2	N[5](C[5]N[5]Si)(C[5]C[5]C)(CH3)	Si(C[6a]C[6a]2)(C[5]N[5]2)2(Se)	C[5](SiC[6a]C[5]Se)(N[5]C[5]C)2{2|C<4>}	N[5](C[5]N[5]Si)(C[5]C[5]C)(CH3){2|C<4>}	Si(C[6a]C[6a]2)(C[5]N[5]2)2(Se)	127.3731	3.884	8	127.3731	15.083	8	127.3731	15.083	8	127.3731	15.083	8	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	4:3:4:	3:3:4:	3:2:1:1:	C[5,6]-4:N[5]-3:Si-4:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:P-2:Cl-1:Cl-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiCl2P)	N[5](C[5]C[5,6]Si)(C[6a]C[6a]2)(C[5]C[5]CC)	Si(C[5]C[5,6]N[5])(PC[6a])(Cl)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiCl2P){2|C<3>,4|C<4>,6|H<1>}	N[5](C[5]C[5,6]Si)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5,6]N[5])(PC[6a])(Cl)2	130.0010	0.000	1	130.0010	0.000	1	130.0010	0.000	1	130.0010	0.000	1	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP2_SP3	C[5]	N[5]	Si	4:3:4:	3:3:4:	3:4:1:1:	C[5,6]-4:N[5]-3:Si-4:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:Si-4:Cl-1:Cl-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiCl2Si)	N[5](C[5]C[5,6]Si)(C[6a]C[6a]2)(C[5]C[5]CC)	Si(C[5]C[5,6]N[5])(SiC[5]Cl2)(Cl)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiCl2Si){2|C<3>,4|C<4>,6|H<1>}	N[5](C[5]C[5,6]Si)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5,6]N[5])(SiC[5]Cl2)(Cl)2	123.9200	0.000	1	123.9200	0.000	1	123.9200	0.000	1	123.9200	0.000	1	128.1086	12.202	71	128.1086	12.202	71
818	542	880	0:SP2_SP3_SP3	C[5]	N[5]	Si	3:4:4:	3:4:3:	3:3:1:1:	N[5]-3:C[5]-4:Si-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]HH)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si)	Si(C[5]C[5]N[5])2(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]HH){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5])2(H)2	126.9550	0.252	2	126.9550	0.063	2	126.9550	0.063	2	126.9550	0.063	2	126.9145	0.030	4	126.9145	0.030	4
818	542	880	0:SP2_SP3_SP3	C[5]	N[5]	Si	3:4:4:	3:4:3:	3:3:4:4:	N[5]-3:C[5]-4:Si-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C[5]-3:C-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]CC)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si)	Si(C[5]C[5]N[5])2(CH3)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]CC){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]Si){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5])2(CH3)2	126.8740	0.144	2	126.8740	0.021	2	126.8740	0.021	2	126.8740	0.021	2	126.9145	0.030	4	126.9145	0.030	4
818	542	881	0:SP2_SP2_SPD5	C[5]	N[5]	Si[3,5]	5:3:3:	3:3:4:	6:3:3:3:3:	Si[3,5]-5:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[5x3,6x5,20x6]-6:C[3]-3:C[3]-3:C[5]-3:N[5]-3:	C[5](Si[3,5]C[5x3,6x5,20x6]C[3]2N[5])(N[5]C[5]C)2	N[5](C[5]Si[3,5]N[5])(C[5]C[5]C)(CCCH)	Si[3,5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[3]C[6a]C[3])2(C[5]N[5]2)(N[5]C[5]C)	C[5](Si[3,5]C[5x3,6x5,20x6]C[3]2N[5])(N[5]C[5]C)2{1|C<6>,3|C<3>,3|C<4>,4|B<6>}	N[5](C[5]Si[3,5]N[5])(C[5]C[5]C)(CCCH){1|C<6>,1|N<3>,2|C<3>,2|C<4>}	Si[3,5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[3]C[6a]C[3])2(C[5]N[5]2)(N[5]C[5]C){1|N<2>,2|C<4>,4|H<1>,5|B<6>,6|C<3>}	126.9105	2.867	2	126.9105	8.222	2	126.9105	8.222	2	126.9105	8.222	2	126.9105	8.222	2	127.1345	3.461	4
818	542	881	0:SP2_SP2_SPD5	C[5]	N[5]	Si[3,6]	5:3:3:	3:3:4:	3:3:3:2:2:	Si[3,6]-5:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	N[6]-3:N[6]-3:C[5]-3:O[3]-2:O[3]-2:	C[5](Si[3,6]N[6]2O[3]2)(N[5]C[5]C)2	N[5](C[5]Si[3,6]N[5])(C[5]C[5]C)(CCCH)	Si[3,6](N[6]C[6a]C[6])2(C[5]N[5]2)(O[3]O[3])2	C[5](Si[3,6]N[6]2O[3]2)(N[5]C[5]C)2{2|C<4>,4|C<3>}	N[5](C[5]Si[3,6]N[5])(C[5]C[5]C)(CCCH){2|C<4>,2|N<3>,2|O<2>}	Si[3,6](N[6]C[6a]C[6])2(C[5]N[5]2)(O[3]O[3])2{3|C<4>,8|C<3>}	127.3585	1.401	2	127.3585	1.962	2	127.3585	1.962	2	127.3585	1.962	2	127.3585	1.962	2	127.1345	3.461	4
818	542	882	0:SP2_SP2_SP3	C[5]	N[5]	P[4]	3:3:3:	3:3:4:	4:4:3:	N[5]-3:N[5]-3:P[4]-3:	C[5]-3:C[6a]-3:C[5]-4:	Ga[4]-4:Ga[4]-4:C[5]-3:	C[5](N[5]C[6a]C[5])2(P[4]Ga[4]2)	N[5](C[5]N[5]P[4])(C[6a]C[6a]2)(C[5]C[5]HH)	P[4](Ga[4]P[4]CC)2(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(P[4]Ga[4]2){1|P<3>,4|C<3>,4|C<4>,4|H<1>}	N[5](C[5]N[5]P[4])(C[6a]C[6a]2)(C[5]C[5]HH){2|Ga<4>,2|C<4>,2|H<1>,3|C<3>}	P[4](Ga[4]P[4]CC)2(C[5]N[5]2){2|C<4>,3|C<3>}	126.7472	2.520	4	126.7472	6.352	4	126.7472	6.352	4	126.7472	6.352	4	126.7472	6.352	4	126.7472	6.352	4
818	542	882	5:SP2_SP2_SP3	C[5,5]	N[5,5]	P[4,5,5]	3:3:2:	3:3:3:	3:3:3:	P[4,5,5]-3:N[5,5]-3:N-2:	P[4,5,5]-3:C[5,5]-3:C[6a]-3:	N[4,5]-3:C[4,5]-3:C[5,5]-3:	C[5,5](P[4,5,5]C[4,5]N[4,5])(N[5,5]P[4,5,5]C[6a])(NC[6a])	N[5,5](P[4,5,5]C[4,5]N[4,5])(C[5,5]P[4,5,5]N)(C[6a]C[6a]2)	P[4,5,5](N[4,5]P[4,5,5]C[6a])(C[4,5]P[4,5,5]N)(C[5,5]N[5,5]N)	C[5,5](P[4,5,5]C[4,5]N[4,5])(N[5,5]P[4,5,5]C[6a])(NC[6a]){1|N<2>,3|C<3>}	N[5,5](P[4,5,5]C[4,5]N[4,5])(C[5,5]P[4,5,5]N)(C[6a]C[6a]2){1|N<2>,5|C<3>}	P[4,5,5](N[4,5]P[4,5,5]C[6a])(C[4,5]P[4,5,5]N)(C[5,5]N[5,5]N){3|C<3>}	106.2220	0.000	1	106.2220	0.000	1	106.2220	0.000	1	106.2220	0.000	1	106.2220	0.000	1	106.2220	0.000	1
818	542	885	0:SP2_SP-NON_SP2	C[5]	N[5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:1:	N[5]-3:Ga[5]-4:C[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	N[5]-3:N[5]-3:C[5]-3:I-1:	C[5](N[5]C[6a]C[5])(Ga[5]N[5]2I)(C[5]N[5]H)	N[5](C[5]Ga[5]C[5])(C[6a]C[6a]2)(C[5]N[5]H)	Ga[5](N[5]C[5,5]C[6a])2(C[5]C[5]N[5])(I)	C[5](N[5]C[6a]C[5])(Ga[5]N[5]2I)(C[5]N[5]H){1|H<1>,7|C<3>}	N[5](C[5]Ga[5]C[5])(C[6a]C[6a]2)(C[5]N[5]H){1|H<1>,1|I<1>,2|C<4>,2|N<3>,3|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(C[5]C[5]N[5])(I){1|H<1>,1|N<3>,8|C<3>}	134.0660	0.000	1	134.0660	0.000	1	134.0660	0.000	1	134.0660	0.000	1	131.9110	20.715	5	131.9110	20.715	5
818	542	885	0:SP2_SP-NON_SP2	C[5]	N[5]	Ga[5]	3:4:3:	3:3:3:	3:3:3:2:	N[5]-3:Ga[5]-4:C[5]-3:	C[5]-3:C[6a]-3:C[5]-3:	N[5]-3:N[5]-3:C[5]-3:P-2:	C[5](N[5]C[6a]C[5])(Ga[5]N[5]2P)(C[5]N[5]H)	N[5](C[5]Ga[5]C[5])(C[6a]C[6a]2)(C[5]N[5]H)	Ga[5](N[5]C[5,5]C[6a])2(C[5]C[5]N[5])(PC)	C[5](N[5]C[6a]C[5])(Ga[5]N[5]2P)(C[5]N[5]H){1|H<1>,7|C<3>}	N[5](C[5]Ga[5]C[5])(C[6a]C[6a]2)(C[5]N[5]H){1|H<1>,1|P<2>,2|C<4>,2|N<3>,3|C<3>}	Ga[5](N[5]C[5,5]C[6a])2(C[5]C[5]N[5])(PC){1|H<1>,1|N<3>,8|C<3>}	134.8330	0.000	1	134.8330	0.000	1	134.8330	0.000	1	134.8330	0.000	1	131.9110	20.715	5	131.9110	20.715	5
818	542	885	0:SP2_SP-NON_SP2	C[5]	N[5]	Ga[5]	4:3:3:	3:3:4:	3:3:3:2:	Ga[5]-4:N[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	N[5]-3:N[5]-3:C[5]-3:P-2:	C[5](Ga[5]N[5]2P)(N[5]C[5]C)2	N[5](C[5]Ga[5]N[5])(C[5]C[5]C)(CCCH)	Ga[5](N[5]C[5,5]C[6a])2(C[5]N[5]2)(PC)	C[5](Ga[5]N[5]2P)(N[5]C[5]C)2{2|C<4>,4|C<3>}	N[5](C[5]Ga[5]N[5])(C[5]C[5]C)(CCCH){1|P<2>,2|C<4>,2|N<3>}	Ga[5](N[5]C[5,5]C[6a])2(C[5]N[5]2)(PC){2|C<4>,8|C<3>}	127.0990	1.640	2	127.0990	2.691	2	127.0990	2.691	2	127.0990	2.691	2	131.9110	20.715	5	131.9110	20.715	5
818	542	885	0:SP2_SP-NON_SP2	C[5]	N[5]	Ga[5]	4:3:3:	3:4:4:	3:3:3:3:	Ga[5]-4:N[5]-3:C[5]-3:	C[5]-3:Ga[5]-4:C-4:	C[5]-3:N[5]-3:N[5]-3:N-3:	C[5](Ga[5]N[5]2N)(N[5]Ga[5]C)(C[5]N[5]H)	N[5](C[5]Ga[5]C[5])(Ga[5]N[5]CN)(CC3)	Ga[5](C[5]C[5]N[5])(N[5]C[5]C)2(NSi2)	C[5](Ga[5]N[5]2N)(N[5]Ga[5]C)(C[5]N[5]H){1|N<3>,2|C<3>,4|C<4>}	N[5](C[5]Ga[5]C[5])(Ga[5]N[5]CN)(CC3){1|C<4>,1|H<1>,3|N<3>}	Ga[5](C[5]C[5]N[5])(N[5]C[5]C)2(NSi2){1|Ga<4>,1|C<4>,1|N<3>,3|H<1>}	136.4580	0.000	1	136.4580	0.000	1	136.4580	0.000	1	136.4580	0.000	1	131.9110	20.715	5	131.9110	20.715	5
818	542	891	0:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,5]-3:N[5,5]-3:S[5]-2:	C[5,6a]-3:C[5,5]-3:C[5,5]-3:	C[5,6a]-3:C[5,5]-3:	C[5,5](N[5,5]C[5,6a]C[5,5])(N[5,5]C[5,6a]P[5])(S[5]C[5,6a])	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]S[5])(C[5,5]P[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]2)	C[5,5](N[5,5]C[5,6a]C[5,5])(N[5,5]C[5,6a]P[5])(S[5]C[5,6a]){1|S<2>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]S[5])(C[5,5]P[5]S[5]){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]2){1|H<1>,1|P<2>,4|C<3>}	131.8070	0.000	1	131.8070	0.000	1	131.8070	0.000	1	131.8070	0.000	1	131.8070	0.000	1	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5,5]	N[5]	S[5]	3:2:3:	3:3:4:	4:3:	N[5,5]-3:S[5]-2:N[5]-3:	C[5,5]-3:C[5]-3:C-4:	B[5,5,6,6]-4:C[5,5]-3:	C[5,5](N[5,5]B[5,5,6,6]C[5])(S[5]B[5,5,6,6])(N[5]C[5]C)	N[5](C[5,5]N[5,5]S[5])(C[5]C[5]H)(CCCH)	S[5](B[5,5,6,6]B[5,5,6,6]C[3x6]N[5,5])(C[5,5]N[5,5]N[5])	C[5,5](N[5,5]B[5,5,6,6]C[5])(S[5]B[5,5,6,6])(N[5]C[5]C){1|N<3>,1|S<2>,2|C<4>,2|H<1>}	N[5](C[5,5]N[5,5]S[5])(C[5]C[5]H)(CCCH){1|H<1>,2|B<4>}	S[5](B[5,5,6,6]B[5,5,6,6]C[3x6]N[5,5])(C[5,5]N[5,5]N[5]){1|H<1>,1|S<2>,2|C<4>,6|C<3>}	128.8650	0.471	2	128.8650	0.222	2	128.8650	0.222	2	128.8650	0.222	2	129.9030	23.046	9	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:	3:3:3:	5:3:	C[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-3:C[6a]-3:C[5]-3:	Ge[5,5]-5:C[5,5]-3:	C[5,5](C[5,5]N[5]S[5])(N[5]C[6a]C[5])(S[5]Ge[5,5])	N[5](C[5,5]C[5,5]S[5])(C[6a]C[6a]2)(C[5]N[5]S)	S[5](Ge[5,5]C[5]S[5]3)(C[5,5]C[5,5]N[5])	C[5,5](C[5,5]N[5]S[5])(N[5]C[6a]C[5])(S[5]Ge[5,5]){1|S<1>,2|S<2>,4|C<3>}	N[5](C[5,5]C[5,5]S[5])(C[6a]C[6a]2)(C[5]N[5]S){1|Ge<5>,1|S<2>,2|C<4>,3|C<3>}	S[5](Ge[5,5]C[5]S[5]3)(C[5,5]C[5,5]N[5]){3|N<3>,4|C<3>}	125.7970	0.365	4	125.7970	0.133	4	125.7970	0.133	4	125.7970	0.133	4	129.9030	23.046	9	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5,5]-3:S[5]-2:	C[5,5]-3:C[6a]-3:C[5]-4:	C[5,5]-3:C[5]-3:	C[5,5](N[5]C[6a]C[5])(N[5,5]C[5]2)(S[5]C[5])	N[5](C[5,5]N[5,5]S[5])(C[6a]C[6a]2)(C[5]C[5]HH)	S[5](C[5,5]N[5,5]N[5])(C[5]C[6a]C[5])	C[5,5](N[5]C[6a]C[5])(N[5,5]C[5]2)(S[5]C[5]){1|S<1>,3|C<3>,4|H<1>}	N[5](C[5,5]N[5,5]S[5])(C[6a]C[6a]2)(C[5]C[5]HH){4|C<3>,4|H<1>}	S[5](C[5,5]N[5,5]N[5])(C[5]C[6a]C[5]){1|S<1>,2|C<4>,3|C<3>}	135.9610	0.048	2	135.9610	0.002	2	135.9610	0.002	2	135.9610	0.002	2	129.9030	23.046	9	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:	4:3:3:	3:3:	N[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5,5]-3:C[6a]-3:	C[5,5]-3:C[5]-3:	C[5,5](N[5,5]C[5,5]C[5])(N[5]C[5,5]C[6a])(S[5]C[5])	N[5](C[5,5]C[5,5]O[5]H)(C[5,5]N[5,5]S[5])(C[6a]C[6a]2)	S[5](C[5,5]N[5,5]N[5])(C[5]C[6a]C[5])	C[5,5](N[5,5]C[5,5]C[5])(N[5]C[5,5]C[6a])(S[5]C[5]){1|C<4>,1|O<2>,1|S<1>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]O[5]H)(C[5,5]N[5,5]S[5])(C[6a]C[6a]2){2|C<4>,3|H<1>,4|C<3>}	S[5](C[5,5]N[5,5]N[5])(C[5]C[6a]C[5]){1|S<1>,2|C<4>,3|C<3>}	136.2870	0.000	1	136.2870	0.000	1	136.2870	0.000	1	136.2870	0.000	1	129.9030	23.046	9	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:2:	4:3:	N[5]-3:N[5]-2:S[5]-2:	C[5]-4:C[5]-3:N[5]-2:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N[5])(N[5]C[5])(S[5]C[5])	N[5](C[5]C[5,6]CC)(C[5]N[5]S[5])(N[5]C[5,6])	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](N[5]C[5]N[5])(N[5]C[5])(S[5]C[5]){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,6]CC)(C[5]N[5]S[5])(N[5]C[5,6]){1|C<3>,1|H<1>,3|C<4>}	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<4>,1|N<2>,1|O<1>}	117.3490	0.250	2	117.3490	0.063	2	118.1337	1.878	3	118.1337	1.878	3	122.6478	10.881	10	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:2:	4:3:	N[5]-3:N[5]-2:S[5]-2:	C[5]-4:C[5]-3:N[5]-2:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N[5])(N[5]C[5])(S[5]C[5])	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S[5])(N[5]C[5])	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](N[5]C[5]N[5])(N[5]C[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S[5])(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<4>,1|N<2>,1|O<1>}	119.7030	0.000	1	119.7030	0.000	1	118.1337	1.878	3	118.1337	1.878	3	122.6478	10.881	10	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	3:3:	N[5]-3:S[5]-2:N[5]-3:	C[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]Mo)(S[5]C[5,6a])(N[5]C[5]2)	N[5](C[5]N[5]S[5])(C[5]N[5]Mo)(C[5]C[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2)	C[5](N[5]C[5,6a]Mo)(S[5]C[5,6a])(N[5]C[5]2){1|H<1>,1|N<3>,3|C<3>}	N[5](C[5]N[5]S[5])(C[5]N[5]Mo)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2){1|Mo<9>,1|H<1>,4|C<3>}	125.6623	0.449	3	125.6623	0.202	3	125.6623	0.202	3	125.6623	0.202	3	122.6478	10.881	10	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:3:	3:3:	N[5]-3:N[5]-3:S[5]-2:	C[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]Ru)(N[5]C[5]N[5])(S[5]C[5,6a])	N[5](C[5]N[5]S[5])(N[5]C[5]Ru)(C[5]C[5]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2)	C[5](N[5]C[5,6a]Ru)(N[5]C[5]N[5])(S[5]C[5,6a]){1|C<4>,4|C<3>}	N[5](C[5]N[5]S[5])(N[5]C[5]Ru)(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	123.5420	0.000	1	123.5420	0.000	1	123.5420	0.000	1	123.6745	0.035	2	122.6478	10.881	10	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:3:	3:3:	N[5]-3:N[5]-3:S[5]-2:	C[5]-3:N[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[5]N[5])(N[5]C[5]Ni)(S[5]C[5])	N[5](C[5]N[5]S[5])(N[5]C[5]Ni)(C[5]C[5]C)	S[5](C[5]C[5]H)(C[5]N[5]2)	C[5](N[5]C[5]N[5])(N[5]C[5]Ni)(S[5]C[5]){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]N[5]S[5])(N[5]C[5]Ni)(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]2){1|Ni<6>,1|N<3>,2|C<3>}	123.8070	0.000	1	123.8070	0.000	1	123.8070	0.000	1	123.6745	0.035	2	122.6478	10.881	10	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:4:3:	4:3:	N[5]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5])	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]O)	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5]){1|C<4>,1|O<1>,1|S<2>,6|H<1>}	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]O){2|C<4>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<3>,1|C<4>,3|H<1>}	123.5240	0.000	1	123.5240	0.000	1	123.8705	0.240	2	123.8705	0.240	2	122.6478	10.881	10	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:4:3:	4:3:	N[5]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5])	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]S)	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5]){1|C<4>,1|S<1>,1|S<2>,6|H<1>}	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]S){2|C<4>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<3>,1|C<4>,3|H<1>}	124.2170	0.000	1	124.2170	0.000	1	123.8705	0.240	2	123.8705	0.240	2	122.6478	10.881	10	126.3706	29.618	20
818	542	891	0:SP2_SP2_SP3	C[5,5]	N[5]	S[5]	3:3:2:	3:4:1:	3:4:	N[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-3:C[5]-4:H-1:	C[5,5]-3:C[5]-4:	C[5,5](N[5,5]C[5]2)(N[5]C[5]H)(S[5]C[5])	N[5](C[5,5]N[5,5]S[5])(C[5]C[6a]C[5]H)(H)	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)	C[5,5](N[5,5]C[5]2)(N[5]C[5]H)(S[5]C[5]){1|C<3>,7|H<1>}	N[5](C[5,5]N[5,5]S[5])(C[5]C[6a]C[5]H)(H){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH){2|C<4>,3|H<1>}	131.0810	0.000	1	131.0810	0.000	1	131.0810	0.000	1	131.0810	0.000	1	131.0810	0.000	1	131.0810	0.000	1
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,5]-3:S[5]-2:P[5]-2:	C[5,6a]-3:C[5,5]-3:C[5,5]-3:	C[5,6a]-3:C[5,5]-3:	C[5,5](N[5,5]C[5,6a]C[5,5])(S[5]C[5,6a])(P[5]N[5,5])	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]S[5])(C[5,5]P[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]P[5])	C[5,5](N[5,5]C[5,6a]C[5,5])(S[5]C[5,6a])(P[5]N[5,5]){1|S<2>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]S[5])(C[5,5]P[5]S[5]){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]P[5]){1|H<1>,1|N<3>,3|C<3>}	110.3760	0.000	1	110.3760	0.000	1	110.3760	0.000	1	111.9715	5.091	2	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,5]-3:S[5]-2:Se[5]-2:	C[5,6a]-3:C[5,5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-3:	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(Se[5]C[5])	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]Se[5]S[5])(C[5]C[6a]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]Se[5])	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(Se[5]C[5]){1|H<1>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]Se[5]S[5])(C[5]C[6a]C[5]){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]Se[5]){1|H<1>,4|C<3>}	113.5670	0.000	1	113.5670	0.000	1	113.5670	0.000	1	111.9715	5.091	2	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,5]-3:S[5]-2:N[5]-2:	C[5,6a]-3:C[5,5]-3:C[5]-4:	C[5,6a]-3:C[5,5]-3:	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(N[5]C[5])	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]S[5])(C[5]C[5]CH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5])	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]S[5])(C[5]C[5]CH){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5]){1|H<1>,2|C<3>,2|C<4>}	110.8550	0.000	1	110.8550	0.000	1	110.8550	0.000	1	110.8550	0.000	1	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:2:2:	3:3:4:	4:3:	N[5,5]-3:S[5]-2:N[5]-2:	C[5,5]-3:C[5]-3:C[5]-4:	C[5,5]-4:C[5,5]-3:	C[5,5](N[5,5]C[5]2)(S[5]C[5,5])(N[5]C[5])	N[5,5](C[5,5]N[5]S[5])(C[5]C[5,5]O)(C[5]C[5]HH)	S[5](C[5,5]C[5,5]C[5]2)(C[5,5]N[5,5]N[5])	C[5,5](N[5,5]C[5]2)(S[5]C[5,5])(N[5]C[5]){1|O<1>,2|C<4>,4|H<1>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[5,5]O)(C[5]C[5]HH){2|C<4>,2|H<1>}	S[5](C[5,5]C[5,5]C[5]2)(C[5,5]N[5,5]N[5]){1|H<1>,1|N<3>,1|O<1>,3|C<3>,3|C<4>}	111.5100	0.114	4	111.5100	0.013	4	111.5100	0.013	4	111.5100	0.013	4	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:2:2:	3:4:3:	3:2:	N[5,5]-3:N[5]-2:S[5]-2:	C[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-3:C[5]-2:	C[5,5](N[5,5]C[5]2)(N[5]C[5])(S[5]C[5])	N[5,5](C[5,5]N[5]S[5])(C[5]C[5]HH)(C[5]C[5]C)	S[5](C[5,5]N[5,5]N[5])(C[5]C[5])	C[5,5](N[5,5]C[5]2)(N[5]C[5])(S[5]C[5]){1|C<4>,4|H<1>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[5]HH)(C[5]C[5]C){2|H<1>}	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]){3|C<4>}	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:2:3:	4:3:3:	4:3:	N[5,5]-3:S[5]-2:N[5]-3:	B[5,5,6,6]-4:C[5,5]-3:C[5]-3:	B[5,5,6,6]-4:C[5,5]-3:	C[5,5](N[5,5]B[5,5,6,6]C[5])(S[5]B[5,5,6,6])(N[5]C[5]C)	N[5,5](B[5,5,6,6]B[5,5,6,6]C[3x6]S[5])(C[5,5]N[5]S[5])(C[5]C[5]H)	S[5](B[5,5,6,6]B[5,5,6,6]C[3x6]N[5,5])(C[5,5]N[5,5]N[5])	C[5,5](N[5,5]B[5,5,6,6]C[5])(S[5]B[5,5,6,6])(N[5]C[5]C){1|N<3>,1|S<2>,2|C<4>,2|H<1>}	N[5,5](B[5,5,6,6]B[5,5,6,6]C[3x6]S[5])(C[5,5]N[5]S[5])(C[5]C[5]H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	S[5](B[5,5,6,6]B[5,5,6,6]C[3x6]N[5,5])(C[5,5]N[5,5]N[5]){1|H<1>,1|S<2>,2|C<4>,6|C<3>}	121.8980	0.368	2	121.8980	0.135	2	121.8980	0.135	2	121.8980	0.135	2	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	3:3:2:	3:3:	N[5,5]-3:N[5,5]-3:S[5]-2:	C[5,6a]-3:C[5,5]-3:P[5]-2:	C[5,6a]-3:C[5,5]-3:	C[5,5](N[5,5]C[5,6a]C[5,5])(N[5,5]C[5,6a]P[5])(S[5]C[5,6a])	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]S[5])(P[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]2)	C[5,5](N[5,5]C[5,6a]C[5,5])(N[5,5]C[5,6a]P[5])(S[5]C[5,6a]){1|S<2>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]S[5])(P[5]C[5,5]){1|H<1>,1|S<2>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]2){1|H<1>,1|P<2>,4|C<3>}	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	111.6100	10.591	4	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	3:3:2:	3:3:	N[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-3:C[5]-3:N[5]-2:	C[5,5]-3:C[5]-3:	C[5,5](N[5,5]C[5]N[5])(N[5]N[5]Cd)(S[5]C[5])	N[5,5](C[5,5]N[5]S[5])(C[5]C[6a]N[5])(N[5]C[5])	S[5](C[5,5]N[5,5]N[5])(C[5]N[5]C)	C[5,5](N[5,5]C[5]N[5])(N[5]N[5]Cd)(S[5]C[5]){1|C<3>,1|C<4>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[6a]N[5])(N[5]C[5]){1|Cd<6>,1|C<4>,2|C<3>}	S[5](C[5,5]N[5,5]N[5])(C[5]N[5]C){1|Cd<6>,1|C<3>,1|N<2>}	109.9880	0.000	1	109.9880	0.000	1	109.9847	0.036	3	111.6100	10.591	4	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	3:3:2:	3:3:	N[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-3:C[5]-3:N[5]-2:	C[5,5]-3:C[5]-3:	C[5,5](N[5,5]C[5]N[5])(N[5]N[5]Cu)(S[5]C[5])	N[5,5](C[5,5]N[5]S[5])(C[5]C[6a]N[5])(N[5]C[5])	S[5](C[5,5]N[5,5]N[5])(C[5]N[5]C)	C[5,5](N[5,5]C[5]N[5])(N[5]N[5]Cu)(S[5]C[5]){1|C<3>,1|C<4>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[6a]N[5])(N[5]C[5]){1|Cu<4>,1|C<4>,2|C<3>}	S[5](C[5,5]N[5,5]N[5])(C[5]N[5]C){1|Cu<4>,1|C<3>,1|N<2>}	109.7940	0.000	1	109.7940	0.000	1	109.9847	0.036	3	111.6100	10.591	4	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	3:3:2:	3:3:	N[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-3:C[5]-3:N[5]-2:	C[5,5]-3:C[5]-3:	C[5,5](N[5,5]C[5]N[5])(N[5]N[5]Ni)(S[5]C[5])	N[5,5](C[5,5]N[5]S[5])(C[5]C[6a]N[5])(N[5]C[5])	S[5](C[5,5]N[5,5]N[5])(C[5]N[5]C)	C[5,5](N[5,5]C[5]N[5])(N[5]N[5]Ni)(S[5]C[5]){1|C<3>,1|C<4>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[6a]N[5])(N[5]C[5]){1|Ni<4>,1|C<4>,2|C<3>}	S[5](C[5,5]N[5,5]N[5])(C[5]N[5]C){1|Ni<4>,1|C<3>,1|N<2>}	110.1720	0.000	1	110.1720	0.000	1	109.9847	0.036	3	111.6100	10.591	4	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-3:C[5]-3:C[5]-3:	C[5,5]-3:C[5]-3:	C[5,5](N[5,5]C[5]2)(N[5]C[5]Pt)(S[5]C[5])	N[5,5](C[5,5]N[5]S[5])(C[5]C[5]H)2	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]H)	C[5,5](N[5,5]C[5]2)(N[5]C[5]Pt)(S[5]C[5]){1|C<3>,3|H<1>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[5]H)2{1|Pt<4>,1|C<3>,1|H<1>}	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]H){1|Pt<4>,1|H<1>,2|C<3>}	112.3370	0.000	1	112.3370	0.000	1	112.3370	0.000	1	112.3370	0.000	1	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	3:4:3:	3:3:	N[5]-3:N[5,5]-3:S[5]-2:	C[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-3:C[5]-3:	C[5,5](N[5]C[6a]C[5])(N[5,5]C[5]2)(S[5]C[5])	N[5,5](C[5,5]N[5]S[5])(C[5]C[5]HH)(C[5]C[5]S)	S[5](C[5,5]N[5,5]N[5])(C[5]C[6a]C[5])	C[5,5](N[5]C[6a]C[5])(N[5,5]C[5]2)(S[5]C[5]){1|S<1>,3|C<3>,4|H<1>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[5]HH)(C[5]C[5]S){2|C<3>,2|H<1>}	S[5](C[5,5]N[5,5]N[5])(C[5]C[6a]C[5]){1|S<1>,2|C<4>,3|C<3>}	111.3270	0.192	2	111.3270	0.037	2	111.3270	0.037	2	111.3270	0.037	2	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	3:4:4:	3:4:	N[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-3:C[5]-4:C[5]-4:	C[5,5]-3:C[5]-4:	C[5,5](N[5,5]C[5]2)(N[5]C[5]H)(S[5]C[5])	N[5,5](C[5,5]N[5]S[5])(C[5]C[5]HH)2	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)	C[5,5](N[5,5]C[5]2)(N[5]C[5]H)(S[5]C[5]){1|C<3>,7|H<1>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[5]HH)2{1|C<3>,4|H<1>}	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH){2|C<4>,3|H<1>}	114.2280	0.000	1	114.2280	0.000	1	114.2280	0.000	1	114.2280	0.000	1	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	4:3:3:	3:3:	C[5,6a]-3:N[5,5]-3:S[5]-2:	B[5]-4:C[5,5]-3:C[5]-3:	C[5,5]-3:C[5]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]B[5]C[5])(S[5]C[5])	N[5,5](B[5]C[5,6a]C[6a]2)(C[5,5]C[5,6a]S[5])(C[5]C[5]H)	S[5](C[5,5]C[5,6a]N[5,5])(C[5]C[5]C)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]B[5]C[5])(S[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	N[5,5](B[5]C[5,6a]C[6a]2)(C[5,5]C[5,6a]S[5])(C[5]C[5]H){1|C<4>,6|C<3>}	S[5](C[5,5]C[5,6a]N[5,5])(C[5]C[5]C){1|B<4>,1|H<1>,2|C<3>}	113.0390	0.000	1	113.0390	0.000	1	113.0390	0.000	1	112.0890	1.805	2	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	4:3:3:	3:3:	N[5,5]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5,5]-3:C[5]-3:	C[5,5]-3:C[5]-3:	C[5,5](N[5,5]C[5,5]C[5])(N[5]C[5,5]C[6a])(S[5]C[5])	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]N[5]S[5])(C[5]C[5]S)	S[5](C[5,5]N[5,5]N[5])(C[5]C[6a]C[5])	C[5,5](N[5,5]C[5,5]C[5])(N[5]C[5,5]C[6a])(S[5]C[5]){1|C<4>,1|O<2>,1|S<1>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]N[5]S[5])(C[5]C[5]S){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	S[5](C[5,5]N[5,5]N[5])(C[5]C[6a]C[5]){1|S<1>,2|C<4>,3|C<3>}	111.1390	0.000	1	111.1390	0.000	1	111.1390	0.000	1	112.0890	1.805	2	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:	4:3:3:	3:4:	N[5,5]-3:C[5]-3:S[5]-2:	C[5,5]-4:C[5,5]-3:C[5]-3:	C[5,5]-3:C[5]-4:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,5]C)(S[5]C[5])	N[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]S[5])(C[5]C[5]O)	S[5](C[5,5]N[5,5]C[5])(C[5]C[6a]C[5]H)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,5]C)(S[5]C[5]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]S[5])(C[5]C[5]O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	S[5](C[5,5]N[5,5]C[5])(C[5]C[6a]C[5]H){1|O<1>,2|C<4>,3|C<3>}	112.2460	0.000	1	112.2460	0.000	1	112.2460	0.000	1	112.2460	0.000	1	112.8168	11.497	21	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]C){1|C<4>,1|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	111.0620	0.000	1	111.0620	0.000	1	110.4493	0.313	3	111.9943	6.840	6	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	109.9660	0.000	1	110.1430	0.063	2	110.4493	0.313	3	111.9943	6.840	6	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]O){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	110.3200	0.000	1	110.1430	0.063	2	110.4493	0.313	3	111.9943	6.840	6	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[6,6a]-3:C[5,6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6,6a])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]N[6]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6,6a])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]N[6]S[5]){1|C<4>,2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	109.9570	0.000	1	109.9570	0.000	1	109.9570	0.000	1	111.9943	6.840	6	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,6]-3:S[5]-2:S[6]-2:	C[5,6a]-3:B[6]-3:C[5,6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(S[6]C[5a,6])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5])(C[5,6]S[5]S[6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(S[6]C[5a,6]){1|S<2>,2|C<3>,2|N<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5])(C[5,6]S[5]S[6]){1|H<1>,6|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6]){1|B<3>,1|H<1>,3|C<3>}	115.3305	0.050	2	115.3305	0.003	2	115.3305	0.003	2	111.9943	6.840	6	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:3:	3:4:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:N[6]-3:C[5]-3:	C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5]){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O){1|C<4>,1|N<3>,3|H<1>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>}	109.9660	0.000	1	109.9660	0.000	1	109.9660	0.000	1	109.9660	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:3:	4:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[5]-3:N[6]-3:	C[5,5]-4:C[5,6]-3:	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5])	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,3|C<4>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|C<3>,1|N<3>,3|C<4>}	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6]){1|H<1>,1|O<1>,2|C<4>,2|N<3>,3|C<3>}	109.1660	0.071	2	109.9146	0.523	5	109.9146	0.523	5	109.9146	0.523	5	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:3:	4:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[5]-3:N[6]-3:	C[5,5]-4:C[5,6]-3:	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5])	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5]){1|N<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|H<1>,1|N<3>,3|C<4>}	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6]){1|H<1>,1|O<1>,2|C<4>,2|N<3>,3|C<3>}	110.4137	0.331	3	109.9146	0.523	5	109.9146	0.523	5	109.9146	0.523	5	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[5]-3:B[6]-4:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(C[5]C[6a]C[5])(B[6]O[6]FF)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[6a]C[5])(B[6]O[6]FF){1|H<1>,3|C<3>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H){1|B<4>,2|C<3>}	112.4870	0.010	2	112.4870	0.000	2	112.4870	0.000	2	112.2122	2.224	21	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(N[6]C[5a,6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]N[5a,6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]B[6])(N[6]C[5a,6])(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]N[5a,6]FF){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	112.7160	0.000	1	112.7160	0.000	1	112.7160	0.000	1	112.2122	2.224	21	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(N[6]C[6,6a])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6,6a]CH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(N[6]C[6,6a])(S[5]C[5,6a]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6,6a]CH){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	109.9855	0.141	2	109.9855	0.020	2	109.9855	0.020	2	112.2122	2.224	21	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6]){1|O<2>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF){1|F<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|F<1>,3|C<3>}	113.3710	0.000	1	113.2102	0.142	12	113.2102	0.142	12	112.2122	2.224	21	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6]){1|O<2>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF){1|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|B<4>,1|H<1>,3|C<3>}	113.1956	0.391	11	113.2102	0.142	12	113.2102	0.142	12	112.2122	2.224	21	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6,6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6,6]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6,6]){2|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6,6]HH){1|C<4>,1|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	109.7085	0.182	2	109.7085	0.033	2	110.0683	0.748	4	112.2122	2.224	21	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|H<1>,2|C<3>,2|C<4>}	109.5080	0.000	1	109.5080	0.000	1	110.0683	0.748	4	112.2122	2.224	21	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HN)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HN){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|H<1>,2|C<3>,2|C<4>}	111.3480	0.000	1	111.3480	0.000	1	110.0683	0.748	4	112.2122	2.224	21	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:3:4:	4:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6]-3:C[5]-3:C[6]-4:	C[5,5]-4:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(C[6]C[6]HH)	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6]){1|O<1>,3|C<4>,4|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(C[6]C[6]HH){2|H<1>,3|C<4>}	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6]){1|H<1>,1|N<3>,1|O<1>,3|C<3>,3|C<4>}	110.7740	0.000	1	110.7740	0.000	1	110.7740	0.000	1	110.7740	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[5a,6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]N[5a,6]FF)(C[5]C[5]C)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(N[6]C[5a,6])(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]N[5a,6]FF)(C[5]C[5]C){1|H<1>,2|C<3>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H){1|B<4>,1|C<3>,1|C<4>}	111.5450	0.550	2	111.5450	0.303	2	111.9119	0.236	9	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|O<2>,2|C<4>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|C<4>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C){1|B<4>,1|C<3>,1|C<4>}	111.8870	0.000	1	111.9885	0.021	2	111.9119	0.236	9	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<4>,1|O<2>,2|C<3>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){2|C<3>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C){1|B<4>,1|C<3>,1|C<4>}	112.0900	0.000	1	111.9885	0.021	2	111.9119	0.236	9	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|H<1>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H){1|B<4>,2|C<3>}	112.7710	0.000	1	112.7710	0.000	1	111.9119	0.236	9	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|C<4>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C){1|B<4>,1|C<3>,1|H<1>}	111.3000	0.000	1	111.3000	0.000	1	111.9119	0.236	9	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|O<2>,2|F<1>,2|H<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|H<1>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H){1|B<4>,1|C<3>,1|H<1>}	112.2810	0.000	1	112.2810	0.000	1	111.9119	0.236	9	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]I)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|H<1>,1|I<1>,1|O<2>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|I<1>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]I){1|B<4>,1|C<3>,1|H<1>}	112.0200	0.000	1	112.0200	0.000	1	111.9119	0.236	9	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]S)	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|S<4>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]S){1|B<4>,1|C<3>,1|H<1>}	111.7680	0.000	1	111.7680	0.000	1	111.9119	0.236	9	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6]-3:C[6]-4:C[5,6]-3:	C[5,6]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6]C[6])(S[5]C[5,6])(N[6]C[6])	N[5,6](C[5,6]C[5,6]C[6])(C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])	S[5](C[5,6]C[5,6]C[6])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6]C[6])(S[5]C[5,6])(N[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6]C[6])(C[6]C[6a]C[6]H)(C[5,6]N[6]S[5]){1|O<1>,6|C<3>}	S[5](C[5,6]C[5,6]C[6])(C[5,6]N[5,6]N[6]){1|C<4>,1|O<1>,3|C<3>}	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[6]-4:C[5,6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6]H)(C[5,6]N[6]S[5]){1|H<1>,6|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|C<4>,1|H<1>,3|C<3>}	111.7830	0.000	1	111.7830	0.000	1	111.7830	0.000	1	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:S[5]-2:S[6]-2:	C[5,6a]-3:B[6]-4:C[5,6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(S[6]C[5,6])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5,6]N[5]H)(C[5,6]S[5]S[6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(S[6]C[5,6]){1|H<1>,1|S<2>,2|C<3>,2|N<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5,6]N[5]H)(C[5,6]S[5]S[6]){1|H<1>,6|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6]){1|B<4>,1|H<1>,3|C<3>}	115.3295	0.026	2	115.3295	0.001	2	115.3295	0.001	2	112.3025	2.161	13	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[6]-4:C[5]-4:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(C[6]C[6,6a]CH)(C[5]C[5]HH)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(S[5]C[5]){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[6]C[6,6a]CH)(C[5]C[5]HH){3|C<3>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C){1|C<3>,1|C<4>,2|H<1>}	111.4810	0.000	1	111.4810	0.000	1	111.4810	0.000	1	111.4810	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	3:4:4:	3:4:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[5]-4:S[6]-4:	C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[5]S[6])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(C[5]C[5]HH)(S[6]C[6]OO)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)	C[5,6](N[5,6]C[5]S[6])(N[6]C[6])(S[5]C[5]){1|C<3>,2|O<1>,5|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5]HH)(S[6]C[6]OO){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH){1|C<3>,1|S<4>,2|H<1>}	110.9990	0.000	1	110.9990	0.000	1	110.9990	0.000	1	110.9990	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5])	N[5,6](C[6]C[5a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	N[5,6](C[6]C[5a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C){1|S<2>,4|C<3>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C){1|C<3>,2|C<4>}	109.1190	0.000	1	109.1190	0.000	1	109.9670	0.990	3	109.9670	0.990	3	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C){1|H<1>,4|C<3>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H){1|C<3>,2|C<4>}	109.7200	0.000	1	109.7200	0.000	1	109.9670	0.990	3	109.9670	0.990	3	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]N)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]N){1|C<2>,4|C<3>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]C){1|C<3>,1|C<4>,1|N<2>}	111.0620	0.000	1	111.0620	0.000	1	109.9670	0.990	3	109.9670	0.990	3	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	4:3:3:	3:4:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[5,6]C[5])(N[6]N[6])(S[5]C[5])	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5]O)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)	C[5,6](N[5,6]C[5,6]C[5])(N[6]N[6])(S[5]C[5]){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5]O){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>}	112.0850	0.000	1	112.0850	0.000	1	112.0850	0.000	1	112.0850	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	4:3:3:	4:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,5]-4:C[5,6]-3:	C[5,6](N[5,6]C[5,6]C[5])(S[5]C[5,5])(N[6]N[6])	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6]C[5])(S[5]C[5,5])(N[6]N[6]){1|N<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){1|C<3>,1|H<1>,2|N<3>,3|C<4>}	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6]){1|H<1>,1|O<1>,2|C<4>,2|N<3>,3|C<3>}	110.7270	0.000	1	110.7270	0.000	1	110.7270	0.000	1	111.3033	0.071	8	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	4:3:3:	4:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,5]-4:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){2|C<4>,4|C<3>}	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6]){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	111.4470	0.000	1	111.3856	0.019	7	111.3856	0.019	7	111.3033	0.071	8	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	4:3:3:	4:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,5]-4:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){3|C<3>,3|C<4>}	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6]){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	111.3753	0.148	6	111.3856	0.019	7	111.3856	0.019	7	111.3033	0.071	8	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:2:	4:3:4:	3:4:	N[5,6]-3:N[6]-2:S[5]-2:	C[6,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[6,6]C[5])(N[6]C[6,6])(S[5]C[5])	N[5,6](C[6,6]C[6,6a]C[6,6]H)(C[5,6]N[6]S[5])(C[5]C[5]HH)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)	C[5,6](N[5,6]C[6,6]C[5])(N[6]C[6,6])(S[5]C[5]){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	N[5,6](C[6,6]C[6,6a]C[6,6]H)(C[5,6]N[6]S[5])(C[5]C[5]HH){1|C<4>,2|C<3>,4|H<1>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH){2|C<4>,2|H<1>}	110.5380	0.000	1	110.5380	0.000	1	110.5380	0.000	1	110.5380	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:3:	3:3:3:	3:3:	N[5,6]-3:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-3:C[6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(C[6]C[6]C)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(C[6]C[6]O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(C[6]C[6]C){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(C[6]C[6]O){1|C<4>,3|C<3>,3|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|C<4>,1|H<1>,4|C<3>}	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:3:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H){1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,2|H<1>,3|C<3>}	112.8193	0.406	6	112.8193	0.165	6	113.1281	0.329	9	112.9835	0.849	11	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:3:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]O[6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H){1|O<2>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]O[6]FF){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,2|H<1>,3|C<3>}	113.6415	0.159	2	113.6415	0.025	2	113.1281	0.329	9	112.9835	0.849	11	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:3:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]N[6]C)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]N[6]C){1|N<3>,2|C<3>,2|F<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF){1|C<2>,1|H<1>,1|N<2>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|C<2>,1|H<1>,1|N<2>,2|C<3>}	113.9540	0.000	1	113.9540	0.000	1	113.1281	0.329	9	112.9835	0.849	11	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:3:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(C[6]C[6]C)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(C[6]C[6]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(C[6]C[6]C){1|C<4>,2|C<3>,4|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|H<1>,2|C<4>,3|C<3>}	110.7800	0.000	1	110.7800	0.000	1	110.7800	0.000	1	112.9835	0.849	11	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:3:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-3:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]C)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]C){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6]){1|H<1>,2|C<4>,3|C<3>}	113.8860	0.000	1	113.8860	0.000	1	113.8860	0.000	1	112.9835	0.849	11	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:3:	3:3:6:	3:3:	N[5,6]-3:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-3:Nb[6]-6:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]Nb[6])(S[5]C[5,6a])(C[6]C[6]H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(Nb[6]O[6]O4)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]Nb[6])(S[5]C[5,6a])(C[6]C[6]H){1|C<4>,2|C<3>,5|O<2>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(Nb[6]O[6]O4){2|H<1>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|Nb<6>,2|H<1>,3|C<3>}	114.8240	0.000	1	114.8240	0.000	1	114.8240	0.000	1	114.8240	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:2:3:	3:4:3:	3:3:	N[5,6]-3:S[5]-2:C[6]-3:	C[5,6a]-3:B[6]-4:C[5,6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[5,6]C[6]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H){1|O<2>,5|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[5,6]C[6]S[5]){2|H<1>,7|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,2|H<1>,3|C<3>}	114.0680	0.000	1	114.0680	0.000	1	114.0680	0.000	1	114.0680	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:2:	3:2:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6]-3:C[6]-3:O[5]-2:	C[5,6]-3:Ge[5]-2:	C[5,6](N[5,6]C[6]O[5])(C[6]C[6]H)(S[5]Ge[5])	N[5,6](C[5,6]C[6]S[5])(C[6]C[6]H)(O[5]Ge[5])	S[5](C[5,6]N[5,6]C[6])(Ge[5]O[5])	C[5,6](N[5,6]C[6]O[5])(C[6]C[6]H)(S[5]Ge[5]){1|C<3>,2|H<1>}	N[5,6](C[5,6]C[6]S[5])(C[6]C[6]H)(O[5]Ge[5]){1|C<3>,2|H<1>}	S[5](C[5,6]N[5,6]C[6])(Ge[5]O[5]){1|H<1>,2|C<3>}	119.6300	0.000	1	119.6300	0.000	1	119.6300	0.000	1	119.6300	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:C[6,6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:O[6]-2:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]O[6])(C[6,6]C[6,6]C[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(O[6]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6](N[5,6]C[5,6a]O[6])(C[6,6]C[6,6]C[6])(S[5]C[5,6a]){1|C<4>,1|O<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(O[6]C[5,6]){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6]){1|H<1>,1|O<2>,4|C<3>}	109.9605	1.869	2	109.9605	3.493	2	109.9605	3.493	2	109.9605	3.493	2	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:2:	3:6:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6]-3:C[6]-3:O[5]-2:	C[5,6]-3:In[5]-6:	C[5,6](N[5,6]C[6]O[5])(C[6]C[6]H)(S[5]In[5])	N[5,6](C[5,6]C[6]S[5])(C[6]C[6]H)(O[5]In[5])	S[5](C[5,6]N[5,6]C[6])(In[5]O[5]3Cl2)	C[5,6](N[5,6]C[6]O[5])(C[6]C[6]H)(S[5]In[5]){2|Cl<1>,1|C<3>,2|H<1>,2|O<3>}	N[5,6](C[5,6]C[6]S[5])(C[6]C[6]H)(O[5]In[5]){2|Cl<1>,1|C<3>,2|H<1>,2|O<3>}	S[5](C[5,6]N[5,6]C[6])(In[5]O[5]3Cl2){1|H<1>,2|C<3>,4|C<4>}	120.1050	0.000	1	120.1050	0.000	1	120.1050	0.000	1	120.1050	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,6]-3:N[6]-3:S[5]-2:	C[5,6]-3:C[6]-3:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6]H)(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(C[6]C[6]Re)(C[5]C[5]H)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6]H)(S[5]C[5]){1|Re<6>,2|H<1>,3|C<3>}	N[5,6](C[5,6]N[6]S[5])(C[6]C[6]Re)(C[5]C[5]H){1|C<4>,3|H<1>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H){1|C<3>,1|C<4>,2|H<1>}	113.4600	0.000	1	113.4600	0.000	1	113.4600	0.000	1	113.4600	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	C[6,6]-3:N[5,6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](C[6,6]C[5a,6,6]C[6])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(B[6]N[5a,6]OO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6](C[6,6]C[5a,6,6]C[6])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|N<3>,2|O<2>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(B[6]N[5a,6]OO){1|C<2>,1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6]){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	115.7370	0.000	1	115.7370	0.000	1	115.7370	0.000	1	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	C[6,6a]-3:N[5,6]-3:S[5]-2:	C[5,5a]-3:C[5,6]-3:B[6]-4:	C[5,5a]-3:C[5,6]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,5a]B[6])(S[5]C[5,5a])	N[5,6](C[5,5a]C[5,5a]S[5a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6])	S[5](C[5,5a]C[5,5a]N[5a,6])(C[5,6]C[6,6a]N[5,6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,5a]B[6])(S[5]C[5,5a]){1|H<1>,1|N<3>,1|O<2>,1|S<2>,4|C<3>}	N[5,6](C[5,5a]C[5,5a]S[5a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6]){1|N<3>,7|C<3>}	S[5](C[5,5a]C[5,5a]N[5a,6])(C[5,6]C[6,6a]N[5,6]){1|S<2>,2|B<4>,3|C<3>}	114.4657	0.317	3	114.4657	0.100	3	114.4657	0.100	3	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	C[6,6a]-3:N[5,6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6]-3:C[5,6a]-3:	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]N[5a,6]CC)	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|H<1>,1|N<3>,2|C<2>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]N[5a,6]CC){1|H<1>,5|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	113.7410	0.000	1	113.7410	0.000	1	114.2999	0.133	7	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	C[6,6a]-3:N[5,6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6]-3:C[5,6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2C[6])	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|C<4>,1|H<1>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2C[6]){3|H<1>,8|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	114.7770	0.000	1	114.7770	0.000	1	114.2999	0.133	7	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	C[6,6a]-3:N[5,6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6]-3:C[5,6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6])	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|H<1>,1|O<2>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]S[5])(B[6]C[6a]2O[6]){1|H<1>,8|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	114.3162	0.254	5	114.3162	0.065	5	114.2999	0.133	7	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:C[6,6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(C[6,6]C[6,6]N[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(B[6]O[6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6,6]C[6,6]N[6])(S[5]C[5,6a]){1|O<2>,2|C<3>,2|F<1>,2|N<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]S[5])(B[6]O[6]FF){1|H<1>,1|N<2>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6]){1|B<4>,1|H<1>,1|N<2>,3|C<3>}	114.6435	0.162	2	114.6435	0.026	2	114.6435	0.026	2	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]C)(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5,6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]C)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5,6]FF){1|C<2>,1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	115.5270	0.000	1	115.5270	0.000	1	113.5034	0.909	14	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]H)(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5,6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]H)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5,6]FF){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,2|H<1>,3|C<3>}	113.8190	0.000	1	113.8190	0.000	1	113.5034	0.909	14	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5a,6]C)(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5a,6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5a,6]C)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[5a,6]FF){1|C<2>,1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	112.2200	0.000	1	112.2200	0.000	1	113.5034	0.909	14	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6,6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6,6]FF){1|C<2>,1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	113.7827	0.502	6	113.7827	0.252	6	113.5034	0.909	14	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a]){1|N<3>,2|F<1>,5|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]N[6]FF){1|H<1>,5|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|H<1>,4|C<3>}	112.6595	1.262	2	112.6595	1.593	2	113.5034	0.909	14	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]O[6]FF)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a]){1|O<2>,2|F<1>,5|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]S[5])(B[6]O[6]FF){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|H<1>,4|C<3>}	113.1553	0.657	3	113.1553	0.431	3	113.5034	0.909	14	113.9840	0.823	27	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:4:	N[5,6]-3:C[6]-3:S[5]-2:	C[6,6]-3:C[5,6]-3:C[5]-4:	C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]C)(S[5]C[5])	N[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[6]S[5])(C[5]C[5]HH)	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]C)(S[5]C[5]){1|C<4>,2|C<3>,5|H<1>}	N[5,6](C[6,6]C[6,6]C[6])(C[5,6]C[6]S[5])(C[5]C[5]HH){2|C<3>,2|C<4>,4|H<1>}	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH){1|C<4>,2|C<3>,2|H<1>}	111.5887	0.474	3	111.5887	0.225	3	111.5887	0.225	3	112.7484	2.671	5	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:3:4:	3:4:	N[5,6]-3:C[6]-3:S[5]-2:	C[6,6a]-3:C[5,6]-3:C[5]-4:	C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[6,6a]C[5])(C[6]C[6]H)(S[5]C[5])	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]S[5])(C[5]C[5]2H)	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)	C[5,6](N[5,6]C[6,6a]C[5])(C[6]C[6]H)(S[5]C[5]){3|C<3>,4|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]S[5])(C[5]C[5]2H){1|N<3>,4|C<3>,4|H<1>}	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH){2|H<1>,3|C<3>}	114.4880	0.382	2	114.4880	0.146	2	114.4880	0.146	2	112.7484	2.671	5	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:4:3:	3:3:	C[6,6a]-3:N[5,6]-3:S[5]-2:	C[5,6a]-3:B[5,6]-4:C[5,6]-3:	C[5,6]-3:C[5,6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[5,6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[5,6]C[5,6a]2O[6])(C[5,6]C[6,6a]S[5])	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[5,6])(S[5]C[5,6a]){1|H<1>,1|O<2>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(B[5,6]C[5,6a]2O[6])(C[5,6]C[6,6a]S[5]){1|H<1>,8|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	114.6340	0.000	1	114.6340	0.000	1	114.6340	0.000	1	113.9950	1.209	4	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:4:3:	3:3:	C[6,6a]-3:N[5,6]-3:S[5]-2:	C[5,6a]-3:B[6]-4:C[5,6]-3:	C[5,6]-3:C[5,6a]-3:	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]C[6a]2)(C[5,6]C[6,6a]S[5])	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6](C[6,6a]C[5a,6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a]){1|H<1>,1|N<3>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]C[6a]2)(C[5,6]C[6,6a]S[5]){1|H<1>,9|C<3>}	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	115.1540	0.000	1	115.1540	0.000	1	115.1540	0.000	1	113.9950	1.209	4	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:4:3:	3:3:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6a]-3:B[6]-4:C[5,6]-3:	C[5,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[5,6]C[6]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a]){1|O<2>,7|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(B[6]C[6a]2O[6])(C[5,6]C[6]S[5]){1|H<1>,8|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]){1|B<4>,1|H<1>,4|C<3>}	113.0960	0.508	2	113.0960	0.258	2	113.0960	0.258	2	113.9950	1.209	4	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:4:3:	3:4:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6]-3:C[5]-4:C[6]-3:	C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]C)(S[5]C[5])	N[5,6](C[5,6]C[6]S[5])(C[5]C[5]HH)(C[6]C[6]O)	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]C)(S[5]C[5]){1|C<4>,1|O<1>,6|H<1>}	N[5,6](C[5,6]C[6]S[5])(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH){1|C<4>,2|C<3>,2|H<1>}	111.6330	0.000	1	111.6330	0.000	1	111.7975	0.054	2	111.7975	0.054	2	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	3:4:3:	3:4:	N[5,6]-3:C[6]-3:S[5]-2:	C[5,6]-3:C[5]-4:C[6]-3:	C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]N)(S[5]C[5])	N[5,6](C[5,6]C[6]S[5])(C[5]C[5]CH)(C[6]C[6]O)	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]N)(S[5]C[5]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6]S[5])(C[5]C[5]CH)(C[6]C[6]O){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>}	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	111.9620	0.000	1	111.9620	0.000	1	111.7975	0.054	2	111.7975	0.054	2	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:	4:3:3:	3:3:	N[5,6]-3:N[6]-3:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[5]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6]H)(S[5]C[5])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C)	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6]H)(S[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C){2|H<1>,4|C<3>}	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]H){1|C<3>,1|H<1>,2|C<4>}	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	112.6103	3.731	120	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5,5]	S[5]	3:2:1:	3:4:3:	3:2:	N[5,5]-3:S[5]-2:S-1:	C[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:N[5]-2:	C[5](N[5,5]C[5,5]C[5])(S[5]N[5])(S)	N[5,5](C[5,5]N[5]2)(C[5]C[5]HH)(C[5]S[5]S)	S[5](C[5]N[5,5]S)(N[5]C[5,5])	C[5](N[5,5]C[5,5]C[5])(S[5]N[5])(S){1|C<4>,1|N<3>,2|H<1>}	N[5,5](C[5,5]N[5]2)(C[5]C[5]HH)(C[5]S[5]S){1|C<3>,2|H<1>}	S[5](C[5]N[5,5]S)(N[5]C[5,5]){1|C<4>,1|N<3>}	104.5950	0.000	1	104.4970	0.007	3	104.4970	0.007	3	104.4970	0.007	3	108.5367	20.819	6	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5,5]	S[5]	3:2:1:	3:4:3:	3:2:	N[5,5]-3:S[5]-2:S-1:	C[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:N[5]-2:	C[5](N[5,5]C[5,5]C[5])(S[5]N[5])(S)	N[5,5](C[5,5]N[5]2)(C[5]C[5]HH)(C[5]S[5]S)	S[5](C[5]N[5,5]S)(N[5]C[5,5])	C[5](N[5,5]C[5,5]C[5])(S[5]N[5])(S){1|C<4>,1|N<3>,2|H<1>}	N[5,5](C[5,5]N[5]2)(C[5]C[5]HH)(C[5]S[5]S){1|C<4>,2|H<1>}	S[5](C[5]N[5,5]S)(N[5]C[5,5]){1|C<4>,1|N<3>}	104.4480	0.000	2	104.4970	0.007	3	104.4970	0.007	3	104.4970	0.007	3	108.5367	20.819	6	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5,5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5,5]-3:S[5]-2:N-2:	N[5,5]-3:C[5]-3:C[5]-3:	B[5]-4:C[5]-3:	C[5](N[5,5]N[5,5]C[5])(S[5]B[5])(NC)	N[5,5](N[5,5]B[5]C[5])(C[5]C[5]C)(C[5]S[5]N)	S[5](B[5]N[5,5]C[6a]2)(C[5]N[5,5]N)	C[5](N[5,5]N[5,5]C[5])(S[5]B[5])(NC){1|C<4>,4|C<3>}	N[5,5](N[5,5]B[5]C[5])(C[5]C[5]C)(C[5]S[5]N){1|C<4>,1|H<1>,2|C<3>}	S[5](B[5]N[5,5]C[6a]2)(C[5]N[5,5]N){6|C<3>}	110.5510	0.000	1	110.5510	0.000	1	110.5510	0.000	1	110.5510	0.000	1	108.5367	20.819	6	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5,5]	S[5]	3:2:3:	4:4:3:	4:3:	N[5,5]-3:S[5]-2:C-3:	C[5,5,6]-4:B[5]-4:C[5]-3:	C[5,6]-4:C[5]-3:	C[5](N[5,5]C[5,5,6]B[5])(S[5]C[5,6])(CC[6a]C)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(B[5]C[6a]N[5]C)(C[5]S[5]C)	S[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C)	C[5](N[5,5]C[5,5,6]B[5])(S[5]C[5,6])(CC[6a]C){1|H<1>,1|N<3>,5|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(B[5]C[6a]N[5]C)(C[5]S[5]C){1|S<1>,2|H<1>,5|C<3>}	S[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C){1|B<4>,1|H<1>,3|C<3>}	113.5890	0.122	2	113.5890	0.015	2	113.5890	0.015	2	113.5890	0.015	2	108.5367	20.819	6	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5,6]	S[5]	3:2:1:	4:4:3:	3:3:	N[5,6]-3:S[5]-2:S-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(S)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]S[5]S)	S[5](C[5]C[5,6]O)(C[5]N[5,6]S)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(S){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]S[5]S){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	S[5](C[5]C[5,6]O)(C[5]N[5,6]S){1|C<3>,2|C<4>}	110.8243	0.176	4	110.8243	0.031	4	110.8243	0.031	4	110.8243	0.031	4	110.8243	0.031	4	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	2:3:1:	3:3:1:	4:3:	S[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-3:	C[5](S[5]C[5,6])(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]S[5]O)(H)	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)	C[5](S[5]C[5,6])(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]S[5]O)(H){2|C<4>}	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	112.4820	0.272	2	112.4820	0.074	2	112.4820	0.074	2	111.3570	1.126	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	2:3:1:	3:3:1:	4:3:	S[5]-2:N[5]-3:S-1:	C[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-3:	C[5](S[5]C[5,5])(N[5]C[5]H)(S)	N[5](C[5]C[5,5]O)(C[5]S[5]S)(H)	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S)	C[5](S[5]C[5,5])(N[5]C[5]H)(S){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]S[5]S)(H){2|C<4>}	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	110.9810	0.000	1	110.6070	0.107	3	110.6070	0.107	3	111.3570	1.126	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	2:3:1:	3:3:1:	4:3:	S[5]-2:N[5]-3:S-1:	C[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-3:	C[5](S[5]C[5,5])(N[5]C[5]H)(S)	N[5](C[5]C[5,5]O)(C[5]S[5]S)(H)	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S)	C[5](S[5]C[5,5])(N[5]C[5]H)(S){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]S[5]S)(H){2|C<4>}	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	110.4200	0.061	2	110.6070	0.107	3	110.6070	0.107	3	111.3570	1.126	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	2:3:1:	3:3:4:	4:3:	S[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5,5]-4:C[5]-3:	C[5](S[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CCHH)	S[5](C[5,5]C[5]2O[5])(C[5]N[5]O)	C[5](S[5]C[5,5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CCHH){1|C<4>,1|O<2>}	S[5](C[5,5]C[5]2O[5])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|C<3>}	111.5450	0.000	1	111.5450	0.000	1	111.4980	0.004	2	111.3653	0.026	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	2:3:1:	3:3:4:	4:3:	S[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5,5]-4:C[5]-3:	C[5](S[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CC[6a]HH)	S[5](C[5,5]C[5]3)(C[5]N[5]O)	C[5](S[5]C[5,5])(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CC[6a]HH){2|C<4>}	S[5](C[5,5]C[5]3)(C[5]N[5]O){1|C<3>,1|N<4>,1|O<1>,2|C<4>,3|H<1>}	111.4510	0.000	1	111.4510	0.000	1	111.4980	0.004	2	111.3653	0.026	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	2:3:1:	3:3:4:	4:3:	S[5]-2:N[5]-3:S-1:	C[5]-3:C[5]-3:C-4:	C[5,5]-4:C[5]-3:	C[5](S[5]C[5,5])(N[5]C[5]C)(S)	N[5](C[5]C[5,5]O)(C[5]S[5]S)(CC3)	S[5](C[5,5]C[5]3)(C[5]N[5]S)	C[5](S[5]C[5,5])(N[5]C[5]C)(S){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]S[5]S)(CC3){2|C<4>}	S[5](C[5,5]C[5]3)(C[5]N[5]S){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	111.2800	0.000	1	111.2800	0.000	1	111.2800	0.000	1	111.3653	0.026	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	2:3:1:	3:3:4:	4:3:	S[5]-2:N[5]-3:S-1:	C[5]-3:C[5]-3:C-4:	C[5,6]-4:C[5]-3:	C[5](S[5]C[5,6])(N[5]C[5]C)(S)	N[5](C[5]C[5,6]O)(C[5]S[5]S)(CCCH)	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]S)	C[5](S[5]C[5,6])(N[5]C[5]C)(S){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]S[5]S)(CCCH){2|C<4>}	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]S){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	111.1850	0.000	1	111.1850	0.000	1	111.1850	0.000	1	111.3653	0.026	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	2:3:2:	4:3:4:	4:3:	S[5]-2:N[5]-3:N-2:	C[5]-4:C[5]-3:S-4:	C[5,6]-4:C[5]-3:	C[5](S[5]C[5,6])(N[5]C[5]S)(NC[6a])	N[5](C[5]C[5,6]HH)(C[5]S[5]N)(SC[6a]OO)	S[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]N)	C[5](S[5]C[5,6])(N[5]C[5]S)(NC[6a]){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]S[5]N)(SC[6a]OO){1|C<3>,1|C<4>}	S[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]N){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	109.2850	0.000	1	109.2850	0.000	1	109.2850	0.000	1	109.2850	0.000	1	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(H)	S[5](C[5]C[6a]N[5])(C[5]N[5]S)	C[5](N[5]N[5]H)(S[5]C[5])(S){1|C<3>}	N[5](C[5]S[5]S)(N[5]C[5])(H){1|C<3>}	S[5](C[5]C[6a]N[5])(C[5]N[5]S){1|H<1>,2|C<3>}	107.0340	0.000	1	107.0340	0.000	1	106.9469	0.460	11	106.9469	0.460	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(H)	S[5](C[5]N[5]C)(C[5]N[5]S)	C[5](N[5]N[5]H)(S[5]C[5])(S){1|C<4>}	N[5](C[5]S[5]S)(N[5]C[5])(H){1|C<4>}	S[5](C[5]N[5]C)(C[5]N[5]S){1|H<1>}	106.9620	0.000	1	106.9620	0.000	1	106.9469	0.460	11	106.9469	0.460	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(H)	S[5](C[5]N[5]H)(C[5]N[5]S)	C[5](N[5]N[5]H)(S[5]C[5])(S){1|H<1>}	N[5](C[5]S[5]S)(N[5]C[5])(H){1|H<1>}	S[5](C[5]N[5]H)(C[5]N[5]S){1|H<1>}	107.5240	0.000	1	107.5240	0.000	1	106.9469	0.460	11	106.9469	0.460	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(H)	S[5](C[5]N[5]N)(C[5]N[5]S)	C[5](N[5]N[5]H)(S[5]C[5])(S){1|N<2>}	N[5](C[5]S[5]S)(N[5]C[5])(H){1|N<2>}	S[5](C[5]N[5]N)(C[5]N[5]S){1|H<1>}	107.1335	0.256	4	107.1372	0.043	6	106.9469	0.460	11	106.9469	0.460	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(H)	S[5](C[5]N[5]N)(C[5]N[5]S)	C[5](N[5]N[5]H)(S[5]C[5])(S){1|N<3>}	N[5](C[5]S[5]S)(N[5]C[5])(H){1|N<3>}	S[5](C[5]N[5]N)(C[5]N[5]S){1|H<1>}	107.1445	0.135	2	107.1372	0.043	6	106.9469	0.460	11	106.9469	0.460	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(H)	S[5](C[5]N[5]S)2	C[5](N[5]N[5]H)(S[5]C[5])(S){1|S<2>}	N[5](C[5]S[5]S)(N[5]C[5])(H){1|S<2>}	S[5](C[5]N[5]S)2{1|H<1>}	106.0365	1.473	2	106.0365	2.169	2	106.9469	0.460	11	106.9469	0.460	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(CCO)	S[5](C[5]N[5]C)(C[5]N[5]S)	C[5](N[5]N[5]C)(S[5]C[5])(S){1|C<4>}	N[5](C[5]S[5]S)(N[5]C[5])(CCO){1|C<4>}	S[5](C[5]N[5]C)(C[5]N[5]S){1|C<3>}	107.0805	0.052	2	107.0805	0.003	2	107.0805	0.003	2	107.0805	0.003	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(H)	N[5](C[5]S[5]H)(N[5]C[5])(CH3)	S[5](C[5]N[5]H)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(H){1|N<3>}	N[5](C[5]S[5]H)(N[5]C[5])(CH3){1|N<3>}	S[5](C[5]N[5]H)(C[5]N[5]N){1|C<4>}	111.8025	0.214	2	111.8025	0.046	2	111.8025	0.046	2	108.9651	2.092	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:B-4:	C[5]-3:C[5]-3:	C[5](N[5]N[5]B)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(BN[5]2H)	S[5](C[5]N[5]C)(C[5]N[5]S)	C[5](N[5]N[5]B)(S[5]C[5])(S){1|C<4>}	N[5](C[5]S[5]S)(N[5]C[5])(BN[5]2H){1|C<4>}	S[5](C[5]N[5]C)(C[5]N[5]S){1|B<4>}	108.3957	0.436	4	108.3957	0.190	4	108.4594	0.107	7	108.9651	2.092	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:B-4:	C[5]-3:C[5]-3:	C[5](N[5]N[5]B)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(BN[5]2H)	S[5](C[5]N[5]H)(C[5]N[5]S)	C[5](N[5]N[5]B)(S[5]C[5])(S){1|H<1>}	N[5](C[5]S[5]S)(N[5]C[5])(BN[5]2H){1|H<1>}	S[5](C[5]N[5]H)(C[5]N[5]S){1|B<4>}	108.5443	0.135	3	108.5443	0.018	3	108.4594	0.107	7	108.9651	2.092	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:2:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(S)	N[5](C[5]S[5]S)(N[5]C[5])(CH3)	S[5](C[5]N[5]S)2	C[5](N[5]N[5]C)(S[5]C[5])(S){1|S<2>}	N[5](C[5]S[5]S)(N[5]C[5])(CH3){1|S<2>}	S[5](C[5]N[5]S)2{1|C<4>}	107.8975	0.233	2	107.8975	0.054	2	107.8975	0.054	2	108.9651	2.092	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	3:3:	N[5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){2|C<3>,2|H<1>}	114.5120	0.490	5	114.5120	0.240	5	114.5120	0.240	5	110.1724	7.416	28	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:N[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(H)	N[5](C[5]S[5]H)(N[5]C[5]H)(H)	S[5](C[5]N[5]H)2	C[5](N[5]N[5]H)(S[5]C[5])(H){2|H<1>}	N[5](C[5]S[5]H)(N[5]C[5]H)(H){1|H<1>}	S[5](C[5]N[5]H)2{2|H<1>}	101.8930	0.000	1	101.8930	0.000	1	101.8930	0.000	1	110.1724	7.416	28	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	3:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(H)	S[5](C[5]C[5]C)(C[5]N[5]O)	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(H){1|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]O){1|H<1>,1|O<1>}	110.1879	0.946	12	110.1879	0.894	12	110.1879	0.894	12	110.1724	7.416	28	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(S){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	109.4998	0.520	4	109.4998	0.270	4	109.4998	0.270	4	110.1724	7.416	28	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]C)(C[5]S[5]S)(H)	S[5](C[5]C[5]C)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]S)(H){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]S){1|C<4>,1|H<1>}	108.2530	0.000	1	108.2530	0.000	1	107.9916	0.078	5	110.1724	7.416	28	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]C)(C[5]S[5]S)(H)	S[5](C[5]C[6a]C[5])(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]S)(H){1|C<3>}	S[5](C[5]C[6a]C[5])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	107.8630	0.000	1	107.8630	0.000	1	107.9916	0.078	5	110.1724	7.416	28	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[6a]C[5])(C[5]S[5]S)(H)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]S)(H){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]S){1|C<3>,1|H<1>}	107.9473	0.332	3	107.9473	0.110	3	107.9916	0.078	5	110.1724	7.416	28	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	3:3:	N[5]-3:S[5]-2:Se-1:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(Se)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]Se)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(Se){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]Se)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se){2|C<3>,2|H<1>}	110.1620	0.000	1	110.1620	0.000	1	110.1620	0.000	1	110.1724	7.416	28	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(H)	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(H){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]O){1|H<1>,1|O<1>}	110.4225	0.698	2	110.4225	0.487	2	110.4225	0.487	2	110.6400	0.385	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:1:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]O)(C[5]S[5]S)(H)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|H<1>,1|O<1>}	111.0750	0.000	1	111.0750	0.000	1	111.0750	0.000	1	110.6400	0.385	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:2:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:	C[5](N[5]C[5]O)(S[5]C[5])(S)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]O)(S[5]C[5])(S){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]S)(OC){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){1|C<4>,1|O<2>}	106.9830	0.000	1	106.9830	0.000	1	106.5065	0.425	8	106.6490	0.421	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:2:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:	C[5](N[5]C[5]O)(S[5]C[5])(S)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC)	S[5](C[5]C[6a]C[5])(C[5]N[5]S)	C[5](N[5]C[5]O)(S[5]C[5])(S){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]S)(OC){1|C<3>}	S[5](C[5]C[6a]C[5])(C[5]N[5]S){1|C<4>,1|O<2>,2|C<3>}	106.1010	0.000	1	106.1010	0.000	1	106.5065	0.425	8	106.6490	0.421	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:2:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:	C[5](N[5]C[5]O)(S[5]C[5])(S)	N[5](C[5]C[5]C)(C[5]S[5]S)(OC[6])	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]O)(S[5]C[5])(S){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]S)(OC[6]){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){1|C<4>,1|O<2>}	107.2140	0.000	1	107.2140	0.000	1	106.5065	0.425	8	106.6490	0.421	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:2:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:	C[5](N[5]C[5]O)(S[5]C[5])(S)	N[5](C[5]C[5]C)(C[5]S[5]S)(OH)	S[5](C[5]C[5]C)(C[5]N[5]S)	C[5](N[5]C[5]O)(S[5]C[5])(S){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]S)(OH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]S){1|C<4>,1|O<2>}	106.7930	0.000	1	106.7930	0.000	1	106.5065	0.425	8	106.6490	0.421	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:2:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:	C[5](N[5]C[5]O)(S[5]C[5])(S)	N[5](C[5]C[6a]C[5])(C[5]S[5]S)(OC)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]O)(S[5]C[5])(S){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]S)(OC){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]S){1|C<3>,1|O<2>}	106.2403	0.756	4	106.2403	0.572	4	106.5065	0.425	8	106.6490	0.421	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:2:	3:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]N[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]S[5]S)(N[5]C[5])	S[5](C[5]N[5]S)2	C[5](N[5]C[6a]N[5])(S[5]C[5])(S){1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]S[5]S)(N[5]C[5]){1|S<1>,2|C<3>,2|H<1>}	S[5](C[5]N[5]S)2{1|C<3>}	107.1670	0.000	1	107.2190	0.005	2	107.2190	0.005	2	106.6490	0.421	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:2:	3:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]N[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]S[5]S)(N[5]C[5])	S[5](C[5]N[5]S)2	C[5](N[5]C[6a]N[5])(S[5]C[5])(S){1|S<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]S[5]S)(N[5]C[5]){1|S<2>,2|C<3>,2|H<1>}	S[5](C[5]N[5]S)2{1|C<3>}	107.2710	0.000	1	107.2190	0.005	2	107.2190	0.005	2	106.6490	0.421	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:2:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:N-2:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N)(S[5]C[5])(S)	N[5](C[5]C[5]O)(C[5]S[5]S)(NC)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]N)(S[5]C[5])(S){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(NC){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|N<2>,1|O<1>}	110.8237	0.157	3	110.8237	0.025	3	110.8237	0.025	3	110.8237	0.025	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:H-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(H)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]H)	S[5](C[5]C[5]C)(C[5]N[5]H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(H){2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]H){1|C<4>,2|C<3>,2|H<1>}	S[5](C[5]C[5]C)(C[5]N[5]H){1|C<3>,1|C<4>}	112.2390	0.000	1	112.2390	0.000	1	112.2390	0.000	1	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,5]-3:C[6a]-3:C[5]-3:	C[5,5]-3:C[5]-3:	C[5](N[5]C[5,5]C[6a])(S[5]C[5,5])(S)	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]S[5]S)	S[5](C[5,5]C[5,5]C[5])(C[5]N[5]S)	C[5](N[5]C[5,5]C[6a])(S[5]C[5,5])(S){2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]S[5]S){1|Cl<1>,2|C<3>,2|C<4>,3|H<1>}	S[5](C[5,5]C[5,5]C[5])(C[5]N[5]S){1|C<3>,2|C<4>,2|H<1>}	108.3610	0.000	1	108.3610	0.000	1	108.3610	0.000	1	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,5a]-3:C[6a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:	C[5](N[5]C[5,5a]C[6a])(S[5]C[5,5a])(S)	N[5](C[5,5a]C[5,5a]S[5a])(C[6a]C[6a]2)(C[5]S[5]S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S)	C[5](N[5]C[5,5a]C[6a])(S[5]C[5,5a])(S){2|C<3>,2|S<2>}	N[5](C[5,5a]C[5,5a]S[5a])(C[6a]C[6a]2)(C[5]S[5]S){1|H<1>,1|I<1>,1|S<2>,3|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|S<2>,2|C<3>}	108.9320	0.000	1	109.3890	0.166	3	109.3890	0.166	3	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,5a]-3:C[6a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:	C[5](N[5]C[5,5a]C[6a])(S[5]C[5,5a])(S)	N[5](C[5,5a]C[5,5a]S[5a])(C[6a]C[6a]2)(C[5]S[5]S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S)	C[5](N[5]C[5,5a]C[6a])(S[5]C[5,5a])(S){2|C<3>,2|S<2>}	N[5](C[5,5a]C[5,5a]S[5a])(C[6a]C[6a]2)(C[5]S[5]S){1|S<2>,2|H<1>,3|C<3>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|S<2>,2|C<3>}	109.6175	0.139	2	109.3890	0.166	3	109.3890	0.166	3	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:B[6]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5,6])(C[5]S[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S){2|C<3>,2|N<3>}	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5a,6]N[5,6])(C[5]S[5]S){1|H<1>,6|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<3>,1|H<1>,2|C<3>}	112.3885	0.361	2	112.3885	0.131	2	112.3885	0.131	2	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CNS)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CNS){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|H<1>,3|C<3>}	109.6490	0.000	1	109.6490	0.000	1	109.6490	0.000	1	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C[6a])(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(C[5]S[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C[6a])(S[5]C[5,6a])(S){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(C[5]S[5]S){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	109.4550	0.626	3	109.4550	0.261	4	109.4550	0.261	4	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C[6a])(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(C[5]S[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C[6a])(S[5]C[5,6a])(S){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(C[5]S[5]S){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<3>,1|N<3>,2|N<2>}	109.4550	0.000	1	109.4550	0.261	4	109.4550	0.261	4	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]S)	S[5](C[5]C[5]C)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]S){1|C<4>,2|C<3>,2|H<1>}	S[5](C[5]C[5]C)(C[5]N[5]S){1|C<3>,1|C<4>}	107.8910	0.000	1	107.8910	0.000	1	108.9360	1.471	3	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]S[5]S)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]S[5]S){2|C<3>,3|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){1|C<3>,1|H<1>}	108.6510	0.000	1	108.6510	0.000	1	108.9360	1.471	3	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]S)(C[5]S[5]S)	S[5](C[5]C[5]2)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|S<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]S)(C[5]S[5]S){2|H<1>,3|C<3>}	S[5](C[5]C[5]2)(C[5]N[5]S){1|S<1>,1|S<2>,2|C<3>}	110.2660	0.000	1	110.2660	0.000	1	108.9360	1.471	3	109.8547	2.058	15	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(NCH)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]N)(S[5]C[5])(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(NCH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|N<3>,1|O<1>}	109.7790	0.000	1	109.7790	0.000	1	109.7790	0.000	1	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O)	S[5](C[5]C[6a]C[5]C)(C[5]N[5]O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(O){1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O){1|C<4>,2|H<1>,3|C<3>}	S[5](C[5]C[6a]C[5]C)(C[5]N[5]O){1|O<1>,3|C<3>}	110.9940	0.000	1	110.9940	0.000	1	110.8805	0.026	2	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O)	S[5](C[5]C[6a]C[5]S)(C[5]N[5]O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(O){1|O<1>,1|S<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O){1|S<4>,2|H<1>,3|C<3>}	S[5](C[5]C[6a]C[5]S)(C[5]N[5]O){1|O<1>,3|C<3>}	110.7670	0.000	1	110.7670	0.000	1	110.8805	0.026	2	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:N-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N)(S[5]C[5])(S)	N[5](C[5]C[5]O)(C[5]S[5]S)(NHH)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]N)(S[5]C[5])(S){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(NHH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|N<3>,1|O<1>}	110.8725	0.117	2	110.8725	0.014	2	110.8725	0.014	2	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(S)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]S)	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(S){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	110.9760	0.000	1	110.9760	0.000	1	110.9760	0.000	1	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5,6]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5,6])(S)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]S[5]S)	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5,6])(S){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]S){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	111.4680	0.000	1	111.4680	0.000	1	111.4680	0.000	1	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	S[5](C[5]C[5]2C)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5]C[5]2C)(C[5]N[5]S){1|N<3>,1|O<1>,3|C<3>}	111.5250	0.000	1	111.5250	0.000	1	110.9224	0.154	7	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	S[5](C[5]C[5]CC)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5]C[5]CC)(C[5]N[5]S){1|C<3>,1|O<1>}	110.9790	0.000	1	110.9790	0.000	1	110.9224	0.154	7	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){1|C<4>,2|C<3>,3|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<3>,1|O<1>}	111.1840	0.000	1	111.1840	0.000	1	110.9224	0.154	7	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	S[5](C[5]C[5]C[6]C)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5]C[5]C[6]C)(C[5]N[5]S){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	111.0890	0.000	1	111.0890	0.000	1	110.9224	0.154	7	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){1|C<4>,2|C<3>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|O<1>}	110.3470	0.000	1	110.5600	0.034	3	110.9224	0.154	7	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|O<1>}	110.6665	0.016	2	110.5600	0.034	3	110.9224	0.154	7	110.8704	0.196	14	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:2:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:S[5]-2:	C[5](N[5]C[5]C)(S[5]S[5])(S)	N[5](C[5]S[5]N)(C[5]S[5]S)(CCHH)	S[5](C[5]N[5]S)(S[5]C[5])	C[5](N[5]C[5]C)(S[5]S[5])(S){1|N<3>}	N[5](C[5]S[5]N)(C[5]S[5]S)(CCHH)	S[5](C[5]N[5]S)(S[5]C[5]){1|C<4>,1|N<3>}	114.6330	0.000	1	114.6330	0.000	1	114.6330	0.000	1	114.6330	0.000	1	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:Cl-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]C)(S[5]C[5,6])(Cl)	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]Cl)(CH3)	S[5](C[5,6]C[5,6]C[6])(C[5]N[5]Cl)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(Cl){1|C<2>,1|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]Cl)(CH3){1|C<2>,1|C<3>,1|H<1>}	S[5](C[5,6]C[5,6]C[6])(C[5]N[5]Cl){1|C<4>,2|C<3>}	115.1730	0.000	1	115.1730	0.000	1	115.1730	0.000	1	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|C<4>,1|H<1>,2|C<3>}	114.6434	0.387	5	114.6434	0.150	5	114.5572	0.164	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(CC[6a]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(CC[6a]HH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|C<4>,1|H<1>,2|C<3>}	114.1260	0.000	1	114.1260	0.000	1	114.5572	0.164	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[5]Br)(C[5]S[5]H)(CCHH)	S[5](C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]C[5]C)(S[5]C[5])(H){1|Br<1>,1|H<1>}	N[5](C[5]C[5]Br)(C[5]S[5]H)(CCHH){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]H){1|Br<1>,1|C<4>}	113.9000	0.000	2	113.9000	0.000	2	112.4724	0.491	21	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[5]C)(C[5]S[5]H)(CCHH)	S[5](C[5]C[5]C)(C[5]N[5]H)	C[5](N[5]C[5]C)(S[5]C[5])(H){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]H)(CCHH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]H){2|C<4>}	112.2050	0.000	1	112.2050	0.000	1	112.4724	0.491	21	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[5]C)(C[5]S[5]H)(CC[6]HH)	S[5](C[5]C[5]C)(C[5]N[5]H)	C[5](N[5]C[5]C)(S[5]C[5])(H){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]H)(CC[6]HH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]H){2|C<4>}	112.2282	0.349	9	112.2282	0.122	9	112.4724	0.491	21	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[5]C)(C[5]S[5]H)(CC[6a]HH)	S[5](C[5]C[5]C)(C[5]N[5]H)	C[5](N[5]C[5]C)(S[5]C[5])(H){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]H)(CC[6a]HH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]H){2|C<4>}	112.1232	0.303	5	112.1232	0.092	5	112.4724	0.491	21	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[5]C)(C[5]S[5]H)(CH3)	S[5](C[5]C[5]C)(C[5]N[5]H)	C[5](N[5]C[5]C)(S[5]C[5])(H){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]H)(CH3){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]H){2|C<4>}	111.8820	0.000	1	111.8820	0.000	1	112.4724	0.491	21	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[5]C)(C[5]S[5]H)(CH3)	S[5](C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]C[5]C)(S[5]C[5])(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]H)(CH3){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]H){2|C<4>}	112.7330	0.000	1	112.7330	0.000	1	112.4724	0.491	21	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[5]H)(C[5]S[5]H)(CH3)	S[5](C[5]C[5]P)(C[5]N[5]H)	C[5](N[5]C[5]C)(S[5]C[5])(H){1|H<1>,1|P<4>}	N[5](C[5]C[5]H)(C[5]S[5]H)(CH3){1|P<4>}	S[5](C[5]C[5]P)(C[5]N[5]H){1|C<4>,1|H<1>}	112.4920	0.000	1	112.4920	0.000	1	112.4724	0.491	21	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:H-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[5]I)(C[5]S[5]H)(CCHH)	S[5](C[5]C[5]H)(C[5]N[5]H)	C[5](N[5]C[5]C)(S[5]C[5])(H){1|H<1>,1|I<1>}	N[5](C[5]C[5]I)(C[5]S[5]H)(CCHH){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]H){1|C<4>,1|I<1>}	114.1380	0.000	1	114.1380	0.000	1	112.4724	0.491	21	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(N)	N[5](C[5]C[5]C)(C[5]S[5]N)(CH3)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(N){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(CH3){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<4>}	107.6985	0.329	4	107.6985	0.108	4	107.6985	0.108	4	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	S[5](C[5]C[5]C)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){1|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|O<1>}	110.7527	0.812	3	110.7527	0.659	3	110.7588	0.338	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]CH)	S[5](C[5]C[5]C)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]CH){1|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|O<1>}	110.4280	0.000	1	110.4280	0.000	1	110.7588	0.338	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH)	S[5](C[5]C[5]C)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH){1|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|O<1>}	111.2510	0.000	1	111.2510	0.000	1	110.7588	0.338	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3)	S[5](C[5]C[5]C)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3){1|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|O<1>}	110.6160	0.000	1	110.6160	0.000	1	110.7588	0.338	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,5]-3:C[5]-3:C-4:	C[5,5]-3:C[5]-3:	C[5](N[5]C[5,5]C)(S[5]C[5,5])(S)	N[5](C[5,5]C[5,5]Se[5])(C[5]S[5]S)(CCHH)	S[5](C[5,5]C[5,5]2)(C[5]N[5]S)	C[5](N[5]C[5,5]C)(S[5]C[5,5])(S){1|Se<2>,1|C<3>}	N[5](C[5,5]C[5,5]Se[5])(C[5]S[5]S)(CCHH){2|C<3>}	S[5](C[5,5]C[5,5]2)(C[5]N[5]S){1|Se<2>,1|C<3>,1|C<4>,1|S<2>}	109.6340	0.320	2	109.6340	0.102	2	109.6340	0.102	2	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,5a]-3:C[5]-3:C-4:	C[5,5a]-3:C[5]-3:	C[5](N[5]C[5,5a]C)(S[5]C[5,5a])(S)	N[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)(CCHH)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S)	C[5](N[5]C[5,5a]C)(S[5]C[5,5a])(S){2|S<2>}	N[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)(CCHH){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|C<3>,1|C<4>,1|S<2>}	110.1520	0.000	1	110.1520	0.000	1	110.2653	0.011	3	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,5a]-3:C[5]-3:C-4:	C[5,5a]-3:C[5]-3:	C[5](N[5]C[5,5a]C)(S[5]C[5,5a])(S)	N[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)(CC[6a]CH)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S)	C[5](N[5]C[5,5a]C)(S[5]C[5,5a])(S){2|S<2>}	N[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)(CC[6a]CH){1|C<3>,1|S<2>}	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|C<3>,1|C<4>,1|S<2>}	110.3220	0.061	2	110.3220	0.004	2	110.2653	0.011	3	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6,6]-3:C[5]-3:C-4:	C[5,6,6]-3:C[5]-3:	C[5](N[5]C[5,6,6]C)(S[5]C[5,6,6])(S)	N[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]S[5]S)(CCHH)	S[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]N[5]S)	C[5](N[5]C[5,6,6]C)(S[5]C[5,6,6])(S){2|P<3>}	N[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]S[5]S)(CCHH){1|C<3>,1|C<4>,1|P<3>}	S[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]N[5]S){1|C<3>,1|P<3>,2|C<4>}	108.7640	1.171	4	108.9105	0.875	6	108.9105	0.875	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6,6]-3:C[5]-3:C-4:	C[5,6,6]-3:C[5]-3:	C[5](N[5]C[5,6,6]C)(S[5]C[5,6,6])(S)	N[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]S[5]S)(CCHH)	S[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]N[5]S)	C[5](N[5]C[5,6,6]C)(S[5]C[5,6,6])(S){2|P<3>}	N[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]S[5]S)(CCHH){1|P<3>,2|C<3>}	S[5](C[5,6,6]C[5,6,6]P[3x6])(C[5]N[5]S){1|C<4>,1|P<3>,2|C<3>}	109.2035	0.016	2	108.9105	0.875	6	108.9105	0.875	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	S[5](C[5,6]C[5,6]P[6])(C[5]N[5]S)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S){2|P<2>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|C<3>,1|P<2>}	S[5](C[5,6]C[5,6]P[6])(C[5]N[5]S){1|C<3>,1|C<4>,1|P<2>}	109.0460	0.000	1	109.1748	0.730	9	109.2364	0.607	11	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	S[5](C[5,6]C[5,6]P[6])(C[5]N[5]S)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S){2|P<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|C<3>,1|N<3>,1|P<3>}	S[5](C[5,6]C[5,6]P[6])(C[5]N[5]S){1|C<3>,1|C<4>,2|P<3>}	108.8643	1.096	3	109.1748	0.730	9	109.2364	0.607	11	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	S[5](C[5,6]C[5,6]P[6])(C[5]N[5]S)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S){2|P<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|C<3>,2|P<3>}	S[5](C[5,6]C[5,6]P[6])(C[5]N[5]S){1|C<3>,1|C<4>,1|N<3>,1|P<3>}	109.2090	0.871	4	109.1748	0.730	9	109.2364	0.607	11	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	S[5](C[5,6]C[5,6]P[6])(C[5]N[5]S)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S){2|P<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|Cl<1>,1|C<3>,1|P<3>}	S[5](C[5,6]C[5,6]P[6])(C[5]N[5]S){1|Cl<1>,1|C<3>,1|C<4>,1|P<3>}	110.0980	0.000	1	109.1748	0.730	9	109.2364	0.607	11	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S)	N[5](C[5,6]C[5,6]Se[6])(C[5]S[5]S)(CCHH)	S[5](C[5,6]C[5,6]2)(C[5]N[5]S)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(S){1|Se<2>,1|C<3>}	N[5](C[5,6]C[5,6]Se[6])(C[5]S[5]S)(CCHH){1|Se<2>,1|C<3>}	S[5](C[5,6]C[5,6]2)(C[5]N[5]S){1|Se<2>,1|C<3>,1|C<4>,1|S<2>}	109.5135	0.204	2	109.5135	0.042	2	109.2364	0.607	11	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	109.8125	0.260	2	109.8125	0.067	2	110.5290	0.900	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CC[6a]CH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CC[6a]CH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	110.2080	0.000	1	110.2080	0.000	1	110.5290	0.900	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CC[6a]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CC[6a]HH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	110.1230	0.000	1	110.1230	0.000	1	110.5290	0.900	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	111.6090	0.898	2	111.6090	0.806	2	110.5290	0.900	6	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[4]C[5])(C[5]S[5]S)(CCHH)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<4>,1|H<1>}	N[5](C[5]C[4]C[5])(C[5]S[5]S)(CCHH){2|C<4>,2|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){2|C<4>}	108.7960	0.000	1	108.7960	0.000	1	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]H)(C[5]S[5]S)(CCHH)	S[5](C[5]C[5]I)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|H<1>,1|I<1>}	N[5](C[5]C[5]H)(C[5]S[5]S)(CCHH){1|I<1>}	S[5](C[5]C[5]I)(C[5]N[5]S){1|C<4>,1|H<1>}	108.5930	0.424	2	108.5930	0.180	2	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]H)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]P)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|H<1>,1|P<3>}	N[5](C[5]C[5]H)(C[5]S[5]S)(CH3){1|P<3>}	S[5](C[5]C[5]P)(C[5]N[5]S){1|C<4>,1|H<1>}	108.5350	0.000	1	108.3597	0.092	3	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]H)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]P)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|H<1>,1|P<4>}	N[5](C[5]C[5]H)(C[5]S[5]S)(CH3){1|P<4>}	S[5](C[5]C[5]P)(C[5]N[5]S){1|C<4>,1|H<1>}	108.2720	0.372	2	108.3597	0.092	3	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]I)(C[5]S[5]S)(CCHH)	S[5](C[5]C[5]I)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){2|I<1>}	N[5](C[5]C[5]I)(C[5]S[5]S)(CCHH){1|I<1>}	S[5](C[5]C[5]I)(C[5]N[5]S){1|C<4>,1|I<1>}	109.2060	0.000	1	109.2060	0.000	1	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]S)(C[5]S[5]S)(CCHH)	S[5](C[5]C[5]2)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<3>,1|S<1>}	N[5](C[5]C[5]S)(C[5]S[5]S)(CCHH){1|C<3>}	S[5](C[5]C[5]2)(C[5]N[5]S){1|C<3>,1|C<4>,1|S<1>,1|S<2>}	111.0999	0.375	14	111.0999	0.140	14	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]S)(C[5]S[5]S)(CCHH)	S[5](C[5]C[5]S)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){2|S<2>}	N[5](C[5]C[5]S)(C[5]S[5]S)(CCHH){1|S<2>}	S[5](C[5]C[5]S)(C[5]N[5]S){1|C<4>,1|S<2>}	109.3360	0.335	7	109.3360	0.112	7	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]S)(C[5]S[5]S)(CC[6a]CH)	S[5](C[5]C[5]S)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){2|S<2>}	N[5](C[5]C[5]S)(C[5]S[5]S)(CC[6a]CH){1|S<2>}	S[5](C[5]C[5]S)(C[5]N[5]S){1|C<4>,1|S<2>}	109.4040	0.535	2	109.4040	0.286	2	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]S)(C[5]S[5]S)(CC[6a]HH)	S[5](C[5]C[5]2)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<3>,1|S<1>}	N[5](C[5]C[5]S)(C[5]S[5]S)(CC[6a]HH){1|C<3>}	S[5](C[5]C[5]2)(C[5]N[5]S){1|C<3>,1|C<4>,1|S<1>,1|S<2>}	110.8630	0.000	1	110.8630	0.000	1	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]S)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]2)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<3>,1|S<1>}	N[5](C[5]C[5]S)(C[5]S[5]S)(CH3){1|C<3>}	S[5](C[5]C[5]2)(C[5]N[5]S){1|C<3>,1|C<4>,1|S<1>,1|S<2>}	111.0600	0.000	1	111.0600	0.000	1	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]S)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]S)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){2|S<2>}	N[5](C[5]C[5]S)(C[5]S[5]S)(CH3){1|S<2>}	S[5](C[5]C[5]S)(C[5]N[5]S){1|C<4>,1|S<2>}	109.4345	0.196	2	109.4345	0.038	2	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]Se)(C[5]S[5]S)(CCHH)	S[5](C[5]C[5]Se)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){2|Se<2>}	N[5](C[5]C[5]Se)(C[5]S[5]S)(CCHH){1|Se<2>}	S[5](C[5]C[5]Se)(C[5]N[5]S){1|Se<2>,1|C<4>}	109.0275	0.114	2	109.0275	0.013	2	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]Se)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]Se)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){2|Se<2>}	N[5](C[5]C[5]Se)(C[5]S[5]S)(CH3){1|Se<2>}	S[5](C[5]C[5]Se)(C[5]N[5]S){1|Se<2>,1|C<4>}	108.7140	0.631	2	108.7140	0.398	2	109.8974	1.236	38	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	3:3:	N[5]-3:S[5]-2:Se-1:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(Se)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]Se)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(Se){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]Se)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se){1|C<4>,1|H<1>,2|C<3>}	110.5680	0.817	2	110.5680	0.668	2	110.5680	0.668	2	110.6162	3.381	106	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	S[5](C[5]C[5]2H)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){1|C<4>,1|H<1>}	S[5](C[5]C[5]2H)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	111.0940	0.000	1	111.0940	0.000	1	111.2973	0.271	9	111.2814	0.242	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>}	111.3740	0.000	1	111.3740	0.000	1	111.2973	0.271	9	111.2814	0.242	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>}	110.9990	0.062	2	110.9990	0.004	2	111.2973	0.271	9	111.2814	0.242	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>}	111.2530	0.000	1	111.2530	0.000	1	111.2973	0.271	9	111.2814	0.242	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3)	S[5](C[5]C[5]2H)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3){1|C<4>,1|H<1>}	S[5](C[5]C[5]2H)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	111.3260	0.000	1	111.3260	0.000	1	111.2973	0.271	9	111.2814	0.242	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3)	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>}	111.5437	0.936	3	111.5437	0.877	3	111.2973	0.271	9	111.2814	0.242	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]O)(C[5]S[5]S)(CCHH)	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(CCHH){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<4>,1|O<1>}	111.5560	0.000	1	111.5560	0.000	1	111.2095	0.240	2	111.2814	0.242	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]O)(C[5]S[5]S)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,1|O<1>}	110.8630	0.000	1	110.8630	0.000	1	111.2095	0.240	2	111.2814	0.242	11	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:4:2:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C-4:N[5]-2:	C[5]-3:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(S)	N[5](C[5]S[5]S)(CC[6a]2H)(N[5]C[5])	S[5](C[5]N[5]H)(C[5]N[5]S)	C[5](N[5]N[5]C)(S[5]C[5])(S){1|H<1>}	N[5](C[5]S[5]S)(CC[6a]2H)(N[5]C[5]){1|H<1>}	S[5](C[5]N[5]H)(C[5]N[5]S){1|C<4>}	106.9100	0.000	1	106.9100	0.000	1	106.9100	0.000	1	106.9100	0.000	1	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:4:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5,6a]-3:B[6]-4:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S)	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5,6]2H)(C[5]S[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S){1|H<1>,2|C<3>,2|N<3>}	N[5](C[5,6a]C[5,6a]C[6a])(B[6]N[5,6]2H)(C[5]S[5]S){1|H<1>,6|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	111.0590	0.000	1	111.0590	0.000	1	111.0590	0.000	1	110.0645	1.978	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:4:3:	3:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[6]-4:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C[6])(S[5]C[5])(S)	N[5](C[5]C[4]C[5])(C[6]C[6]2H)(C[5]S[5]S)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]C[6])(S[5]C[5])(S){2|H<1>,3|C<4>}	N[5](C[5]C[4]C[5])(C[6]C[6]2H)(C[5]S[5]S){4|C<4>,6|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){2|C<4>}	109.0700	0.000	1	109.0700	0.000	1	109.0700	0.000	1	110.0645	1.978	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:4:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]2)(S[5]C[5])(O)	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]O)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]2)(S[5]C[5])(O){1|N<3>,1|S<2>,4|H<1>}	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]O){2|C<4>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	110.9698	0.185	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:4:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[4]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[4]C[5])(S[5]C[5])(S)	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]S[5]S)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[4]C[5])(S[5]C[5])(S){1|N<2>,2|C<4>,3|H<1>}	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]S[5]S){2|C<4>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|C<4>,1|H<1>}	111.0060	0.000	1	111.0060	0.000	1	111.0060	0.000	1	110.9698	0.185	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:4:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]2)(S[5]C[5])(S)	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]S)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]2)(S[5]C[5])(S){1|N<3>,1|S<2>,4|H<1>}	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]S){2|C<4>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	110.7320	0.000	1	110.7320	0.000	1	110.7320	0.000	1	110.9698	0.185	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	3:4:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]S[5]S)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<2>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]S[5]S){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|H<1>,1|O<2>}	111.5590	0.000	1	111.5590	0.000	1	111.5590	0.000	1	110.9698	0.185	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	3:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(H)	S[5](C[5]C[5]O)(C[5]N[5]O)	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(H){1|O<1>}	S[5](C[5]C[5]O)(C[5]N[5]O){1|C<4>,2|H<1>}	110.6625	0.502	4	110.6625	0.252	4	110.4483	0.301	6	110.4483	0.301	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	3:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(O)	N[5](C[5]C[6a]C[5]C)(C[5]S[5]O)(H)	S[5](C[5]C[5]O)(C[5]N[5]O)	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]S[5]O)(H){1|O<1>,2|C<3>}	S[5](C[5]C[5]O)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>}	110.0200	0.445	2	110.0200	0.198	2	110.4483	0.301	6	110.4483	0.301	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:	C[5](N[5]C[5,5]H)(S[5]C[5,5])(S)	N[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]S)(H)	S[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5,5]H)(S[5]C[5,5])(S){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]S)(H){2|C<4>,3|H<1>}	S[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S){2|C<4>,4|H<1>}	111.4880	0.000	1	111.4880	0.000	1	111.4880	0.000	1	110.9304	0.261	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]CH)(C[5]S[5]S)(H)	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]S)(H){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<4>,2|H<1>}	110.3480	0.334	2	110.3480	0.111	2	110.8607	0.249	8	110.9304	0.261	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]CH)(C[5]S[5]S)(H)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]S)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	110.7780	0.000	1	111.0650	0.240	3	110.8607	0.249	8	110.9304	0.261	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]CH)(C[5]S[5]S)(H)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]S)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	111.2085	0.598	2	111.0650	0.240	3	110.8607	0.249	8	110.9304	0.261	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(H)	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(H){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]S){3|H<1>}	111.1220	0.000	1	111.1220	0.000	1	110.8607	0.249	8	110.9304	0.261	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(H)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){3|H<1>}	111.3940	0.000	1	111.3940	0.000	1	110.8607	0.249	8	110.9304	0.261	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(H)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(H){1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]N[5]S){2|C<3>,3|H<1>}	110.4790	0.000	1	110.4790	0.000	1	110.8607	0.249	8	110.9304	0.261	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>}	110.4730	0.000	1	110.4730	0.000	1	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO){1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]N[5]O){1|C<4>,1|H<1>,3|C<3>}	110.3990	0.000	1	110.3990	0.000	1	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>}	109.8510	0.000	1	109.8510	0.000	1	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	110.2950	0.000	1	110.2950	0.000	1	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	109.5750	0.137	2	109.5750	0.019	2	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	109.4937	0.386	3	109.4937	0.149	3	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	110.9320	0.424	4	110.9320	0.180	4	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	110.7750	0.000	1	110.7750	0.000	1	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O){2|C<3>,2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|H<1>,2|C<3>}	110.5150	0.000	1	110.5150	0.000	1	110.2445	0.423	15	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[5]-3:	C[5](N[5]C[5,6]C[6a])(S[5]C[5,6])(S)	N[5](C[5,6]C[5,6]C[6]O)(C[6a]C[6a]2)(C[5]S[5]S)	S[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]S)	C[5](N[5]C[5,6]C[6a])(S[5]C[5,6])(S){1|O<2>,2|C<3>,3|C<4>}	N[5](C[5,6]C[5,6]C[6]O)(C[6a]C[6a]2)(C[5]S[5]S){2|C<4>,3|C<3>,4|H<1>}	S[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]S){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	111.1640	0.000	1	111.1640	0.000	1	111.1640	0.000	1	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]S)(CCO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|C<4>,1|H<1>}	110.2851	0.360	8	110.2851	0.130	8	110.3338	0.257	21	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	110.3830	0.508	7	110.3830	0.258	7	110.3338	0.257	21	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[3]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	110.7280	0.000	1	110.7280	0.000	1	110.3338	0.257	21	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	109.6350	0.000	1	109.6350	0.000	1	110.3338	0.257	21	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	110.0453	0.372	3	110.0453	0.138	3	110.3338	0.257	21	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(COO)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(COO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	111.5490	0.000	1	111.5490	0.000	1	110.3338	0.257	21	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:P-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]P)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(PC[6a]2)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]P)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(PC[6a]2){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|P<3>,2|H<1>}	112.5350	0.000	1	112.5350	0.000	1	112.5350	0.000	1	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:S-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C[6])(S[5]C[5])(S)	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]S[5]S)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C[6])(S[5]C[5])(S){1|O<1>,2|C<4>,3|H<1>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]S[5]S){2|C<4>,6|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,1|O<1>}	111.9020	0.000	1	111.9020	0.000	1	111.9020	0.000	1	110.4174	0.497	39	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>}	110.3020	0.000	1	110.3020	0.000	1	110.6683	0.065	4	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]C[6]H)(C[5]S[5]O)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]C[6]H)(C[5]S[5]O)(CC[6a]HH){1|C<4>,2|H<1>,2|O<2>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|H<1>,2|C<4>}	110.7390	0.000	2	110.7390	0.000	2	110.6683	0.065	4	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CCCH)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CCCH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<4>,2|H<1>}	110.8930	0.000	1	110.8930	0.000	1	110.6683	0.065	4	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[5]-3:	C[5](N[5]C[5,6]S)(S[5]C[5,6])(S)	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]S)(SC[6a]OO)	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]S)	C[5](N[5]C[5,6]S)(S[5]C[5,6])(S){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]S)(SC[6a]OO){2|C<4>,3|H<1>}	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]S){1|S<4>,2|C<4>,3|H<1>}	109.8750	0.000	1	109.8750	0.000	1	109.8750	0.000	1	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]CH)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]S)(CH3){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]S){1|H<1>,2|C<4>}	111.1860	0.000	1	111.1860	0.000	1	111.6718	0.662	6	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCCH)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCCH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	111.8320	0.000	1	111.8320	0.000	1	111.6718	0.662	6	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCHH)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CCHH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	111.9040	0.000	1	111.9040	0.000	1	111.6718	0.662	6	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	111.3000	0.000	1	111.3000	0.000	1	111.6718	0.662	6	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	111.9045	1.658	2	111.9045	2.750	2	111.6718	0.662	6	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:1:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]S)(S[5]C[5])(S)	N[5](C[5]C[5]HH)(C[5]S[5]S)(SC[6a]OO)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]S)(S[5]C[5])(S){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(SC[6a]OO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|S<4>,2|H<1>}	109.7040	0.000	1	109.7040	0.000	1	109.7040	0.000	1	111.0236	0.872	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:2:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NS)	N[5](C[5]S[5]N)(C[5]C[5])(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NS){1|H<1>}	N[5](C[5]S[5]N)(C[5]C[5])(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|H<1>}	109.2550	0.000	1	109.2550	0.000	1	109.2550	0.000	1	108.2656	0.320	23	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:2:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(NS)	N[5](C[5]S[5]N)(N[5]C[5])(H)	S[5](C[5]N[5]C)(C[5]N[5]N)	C[5](N[5]N[5]H)(S[5]C[5])(NS){1|C<4>}	N[5](C[5]S[5]N)(N[5]C[5])(H){1|C<4>}	S[5](C[5]N[5]C)(C[5]N[5]N){1|H<1>}	108.2206	0.535	22	108.2206	0.286	22	108.2206	0.286	22	108.2656	0.320	23	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:2:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5]-3:N[5]-2:B-4:	C[5]-3:C[5]-3:	C[5](N[5]N[5]B)(S[5]C[5])(SBi)	N[5](C[5]S[5]S)(N[5]C[5])(BN[5]2H)	S[5](C[5]N[5]C)(C[5]N[5]S)	C[5](N[5]N[5]B)(S[5]C[5])(SBi){1|C<4>}	N[5](C[5]S[5]S)(N[5]C[5])(BN[5]2H){1|C<4>}	S[5](C[5]N[5]C)(C[5]N[5]S){1|B<4>}	109.8249	0.433	7	109.8249	0.188	7	109.7767	0.179	8	109.9472	0.418	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:2:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5]-3:N[5]-2:B-4:	C[5]-3:C[5]-3:	C[5](N[5]N[5]B)(S[5]C[5])(SFe)	N[5](C[5]S[5]S)(N[5]C[5])(BN[5]2H)	S[5](C[5]N[5]C)(C[5]N[5]S)	C[5](N[5]N[5]B)(S[5]C[5])(SFe){1|C<4>}	N[5](C[5]S[5]S)(N[5]C[5])(BN[5]2H){1|C<4>}	S[5](C[5]N[5]C)(C[5]N[5]S){1|B<4>}	109.4400	0.000	1	109.4400	0.000	1	109.7767	0.179	8	109.9472	0.418	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:2:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(SC)	N[5](C[5]S[5]S)(N[5]C[5])(CCHH)	S[5](C[5]N[5]H)(C[5]N[5]S)	C[5](N[5]N[5]C)(S[5]C[5])(SC){1|H<1>}	N[5](C[5]S[5]S)(N[5]C[5])(CCHH){1|H<1>}	S[5](C[5]N[5]H)(C[5]N[5]S){1|C<4>}	111.3110	0.000	1	111.3110	0.000	1	111.3110	0.000	1	109.9472	0.418	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6]-3:C[5]-3:H-1:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]H)(S[5]C[5,6])(NH)	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]N)(H)	S[5](C[5,6]C[5,6]C[6])(C[5]N[5]N)	C[5](N[5]C[5,6]H)(S[5]C[5,6])(NH){2|C<4>}	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]N)(H){4|C<4>}	S[5](C[5,6]C[5,6]C[6])(C[5]N[5]N){1|H<1>,4|C<4>}	111.7210	0.000	1	111.7210	0.000	1	111.7210	0.000	1	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	112.6400	0.000	1	112.6400	0.000	1	110.9758	1.580	4	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NN){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	111.2350	0.000	1	111.2350	0.000	1	110.9758	1.580	4	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NP)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NP){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	109.8500	0.000	1	109.8500	0.000	1	110.9758	1.580	4	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NS)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NS){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	110.1780	0.000	1	110.1780	0.000	1	110.9758	1.580	4	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NC)	N[5](C[5]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NC){1|C<4>,1|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(H){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]N){2|H<1>}	109.3032	0.863	5	109.3032	0.744	5	109.4251	0.363	76	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NN)	N[5](C[5]C[4]C[5])(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NN){1|C<4>,1|H<1>}	N[5](C[5]C[4]C[5])(C[5]S[5]N)(H){2|C<4>,2|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<4>,1|H<1>}	110.6775	1.916	2	110.6775	3.669	2	109.4251	0.363	76	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NN)	N[5](C[5]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NN){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|H<1>}	110.6400	0.284	2	110.6400	0.081	2	109.4251	0.363	76	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NS)	N[5](C[5]C[5]C)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NS){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<4>,1|H<1>}	108.8410	0.000	1	108.8410	0.000	1	109.4251	0.363	76	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NS)	N[5](C[5]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NS){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|H<1>}	109.3684	0.460	66	109.3684	0.212	66	109.4251	0.363	76	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:P-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(PC[5a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]P)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(PC[5a]){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]P)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P){2|C<3>,2|H<1>}	110.9100	0.000	1	110.9100	0.000	1	110.9100	0.000	1	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SBr)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SBr){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	112.0890	0.000	1	112.0890	0.000	1	111.6905	0.167	4	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SI)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SI){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	111.7770	0.016	2	111.7770	0.000	2	111.6905	0.167	4	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SRu)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SRu){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	111.1190	0.000	1	111.1190	0.000	1	111.6905	0.167	4	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(SBi)	N[5](C[5]C[5]C)(C[5]S[5]S)(H)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(SBi){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]S)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){1|C<4>,1|H<1>}	109.9865	0.511	2	109.9865	0.261	2	110.3630	0.556	3	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	3:3:	N[5]-3:S[5]-2:S-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(SC)	N[5](C[5]C[5]H)(C[5]S[5]S)(H)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]S)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){2|H<1>}	111.1160	0.000	1	111.1160	0.000	1	110.3630	0.556	3	109.6707	0.778	89	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NN)	N[5](C[5]C[5]O)(C[5]S[5]N)(H)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NN){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|H<1>,1|O<1>}	111.4176	0.623	5	111.4176	0.388	5	111.4176	0.388	5	111.7322	0.904	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:1:	4:3:	N[5]-3:S[5]-2:S-2:	C[5]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(SI)	N[5](C[5]C[5]H)(C[5]S[5]S)(H)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(SI){3|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]S)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){2|H<1>}	113.3050	0.000	1	113.3050	0.000	1	113.3050	0.000	1	111.7322	0.904	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:2:	3:3:	N[5]-3:S[5]-2:S-2:	C[5]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:	C[5](N[5]C[5]O)(S[5]C[5])(SCo)	N[5](C[5]C[5]C)(C[5]S[5]S)(OCo)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]O)(S[5]C[5])(SCo){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]S)(OCo){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){1|C<4>,1|O<2>}	109.4110	0.000	1	109.4110	0.000	1	109.4110	0.000	1	109.4110	0.000	1	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:2:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:N[5]-2:	C[5](N[5]C[6a]C[5])(S[5]N[5])(NC)	N[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5]N[5]N)(N[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]N[5])(NC){3|C<3>}	N[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]S[5]N){2|H<1>,4|C<3>}	S[5](C[5]N[5]N)(N[5]C[5]){2|C<3>}	104.7870	0.000	1	104.7870	0.000	1	104.7870	0.000	1	104.7870	0.000	1	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C[5a])(S[5]C[5,6a])(NH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]S[5]N)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]C[5a])(S[5]C[5,6a])(NH){1|N<2>,1|N<3>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5a]N[5a]2)(C[5]S[5]N){2|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,3|C<3>}	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]H)(C[5]S[5]N)(COO)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(COO){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|H<1>}	108.1335	0.419	2	108.1335	0.176	2	108.1335	0.176	2	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC)	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N){1|O<2>,2|H<1>,4|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<3>}	110.1630	0.308	2	110.1630	0.095	2	109.9003	0.880	6	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a])	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N){3|H<1>,4|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<3>}	108.1870	0.000	1	108.1870	0.000	1	109.9003	0.880	6	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NN)	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NN){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N){3|H<1>,4|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<3>}	110.2963	0.617	3	110.2963	0.381	3	109.9003	0.880	6	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]N)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC){1|C<4>,1|H<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]N){2|C<3>,3|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|C<4>}	109.7643	0.293	4	109.7643	0.086	4	109.4596	0.693	7	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a])	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]N)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]){1|C<4>,1|H<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]N){1|O<2>,2|C<3>,2|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|C<4>}	108.7400	0.000	1	108.7400	0.000	1	109.4596	0.693	7	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]N)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NH){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]N){2|H<1>,3|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<3>,1|C<4>}	108.0090	0.000	1	108.0090	0.000	1	109.4596	0.693	7	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NN)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]N)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NN){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]N){2|H<1>,3|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<3>,1|C<4>}	110.4110	0.000	1	110.4110	0.000	1	109.4596	0.693	7	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:B-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]Ru)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]Ru){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<3>,1|H<1>,2|C<3>}	113.3462	1.065	4	113.3462	1.133	4	113.0991	1.091	10	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:B-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SSb)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SSb){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]2){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<3>,1|H<1>,2|C<3>}	112.9343	1.097	6	112.9343	1.203	6	113.0991	1.091	10	110.8619	4.183	26	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:N-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N)(S[5]C[5])(NC[6])	N[5](C[5]C[5]O)(C[5]S[5]N)(NHP)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]N)(S[5]C[5])(NC[6]){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(NHP){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|N<3>,1|O<1>}	109.2270	0.000	1	109.2270	0.000	1	110.0630	1.398	2	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:N-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]O)(C[5]S[5]N)(NCC)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]N)(S[5]C[5])(NC[6a]){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(NCC){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|N<3>,1|O<1>}	110.8990	0.000	1	110.8990	0.000	1	110.0630	1.398	2	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a])	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a]){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]N){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]N){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	110.4000	0.000	1	110.4000	0.000	1	110.4000	0.000	1	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){1|C<4>,2|C<3>,3|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]N){1|C<3>,1|O<1>}	109.7820	0.000	1	109.7820	0.000	1	110.3139	0.603	9	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6])	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6]){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	110.0113	0.169	3	110.0113	0.029	3	110.3139	0.603	9	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a])	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){1|Cl<1>,2|C<3>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	110.3160	0.000	1	110.4710	0.029	3	110.3139	0.603	9	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a])	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	110.5485	0.145	2	110.4710	0.029	3	110.3139	0.603	9	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NH)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NH){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){1|N<3>,2|C<3>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	109.4550	0.000	1	109.4550	0.000	1	110.3139	0.603	9	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NN)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NN){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	112.1410	0.000	1	112.1410	0.000	1	110.3139	0.603	9	110.2793	0.576	12	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	113.6470	0.000	1	113.6470	0.000	1	113.6470	0.000	1	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,1|H<1>,2|C<3>}	110.8850	0.000	1	110.8850	0.000	1	111.3465	0.960	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NC[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NC[5]){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,1|H<1>,2|C<3>}	111.1623	0.311	4	111.1623	0.097	4	111.3465	0.960	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NN){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,1|H<1>,2|C<3>}	111.7460	1.673	3	111.7460	2.799	3	111.3465	0.960	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:S-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NC[6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SC[6a]OO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NC[6a]){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SC[6a]OO){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,1|S<4>,2|C<3>}	109.9720	0.000	1	109.9720	0.000	1	110.4455	0.448	2	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5,6a]-3:C[5]-3:S-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NS)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SC[6a]OO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NS){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SC[6a]OO){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,1|S<4>,2|C<3>}	110.9190	0.000	1	110.9190	0.000	1	110.4455	0.448	2	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]H)(C[5]S[5]N)(CH3)	S[5](C[5]C[5]Br)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){1|Br<1>,1|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(CH3){1|Br<1>}	S[5](C[5]C[5]Br)(C[5]N[5]N){1|C<4>,1|H<1>}	109.2305	0.523	2	109.2305	0.273	2	110.1245	0.679	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CCCH)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){1|C<3>,1|C<4>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CCCH){1|C<4>,2|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<3>,1|C<4>}	110.8920	0.000	1	110.8920	0.000	1	110.1245	0.679	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6])	N[5](C[5]C[5]C)(C[5]S[5]N)(CC[6a]HH)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6]){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(CC[6a]HH){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<4>}	110.9450	0.000	1	110.9450	0.000	1	110.1245	0.679	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]C)(C[5]S[5]N)(CC[6a]HH)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(CC[6a]HH){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<4>}	109.2990	0.000	1	109.2990	0.000	1	110.1245	0.679	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CCCH)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CCCH){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|C<4>}	109.9580	0.000	1	109.9580	0.000	1	110.1245	0.679	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NN)	N[5](C[5]C[5]C)(C[5]S[5]N)(CH3)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NN){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]N)(CH3){1|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){2|C<4>}	110.4040	0.000	1	110.4040	0.000	1	110.1245	0.679	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NN)	N[5](C[5]C[5]H)(C[5]S[5]N)(CH3)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NN){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(CH3){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<4>,1|H<1>}	111.0370	0.000	1	111.0370	0.000	1	110.1245	0.679	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:S-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]H)(C[5]S[5]N)(SCOO)	S[5](C[5]C[6a]C[5])(C[5]N[5]N)	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a]){1|C<3>,1|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(SCOO){1|C<3>}	S[5](C[5]C[6a]C[5])(C[5]N[5]N){1|H<1>,1|S<4>,2|C<3>}	108.0390	0.386	2	108.0390	0.149	2	108.0390	0.149	2	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:P-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(PC[5])	N[5](C[5]C[5]C)(C[5]S[5]P)(CCHH)	S[5](C[5]C[5]C)(C[5]N[5]P)	C[5](N[5]C[5]C)(S[5]C[5])(PC[5]){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]P)(CCHH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]P){2|C<4>}	109.2640	0.000	1	109.2640	0.000	1	109.2640	0.000	1	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:B-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SBi)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]2H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SBi){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]2H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	111.7943	1.713	3	111.7943	2.934	3	112.2306	1.111	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:B-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SHg)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]2H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SHg){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]2H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	112.1383	0.120	3	112.1383	0.014	3	112.2306	1.111	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:B-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]HH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BN[5]HH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	113.0235	0.159	2	113.0235	0.025	2	112.2306	1.111	8	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SBr)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SBr){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	113.0060	0.161	2	113.0060	0.026	2	112.8536	0.038	5	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	112.9000	0.000	1	112.9000	0.000	1	112.8536	0.038	5	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SI)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SI){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	112.6780	0.130	2	112.6780	0.017	2	112.8536	0.038	5	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:P-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]P)(S[5]C[5,6a])(SRu)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(PRuOO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]P)(S[5]C[5,6a])(SRu){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(PRuOO){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|H<1>,1|P<4>,2|C<3>}	112.5320	0.355	2	112.5320	0.126	2	112.5320	0.126	2	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	3:3:	N[5]-3:S[5]-2:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]B)(S[5]C[5])(SBi)	N[5](C[5]C[5]C)(C[5]S[5]S)(BN[5]HH)	S[5](C[5]C[5]H)(C[5]N[5]S)	C[5](N[5]C[5]B)(S[5]C[5])(SBi){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]S)(BN[5]HH){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]S){1|B<4>,1|C<4>}	111.3925	0.372	6	111.3925	0.138	6	111.3925	0.138	6	111.3298	2.055	43	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,1|O<1>}	111.8295	0.047	2	111.8295	0.002	2	111.4271	0.847	7	111.4271	0.847	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6])	N[5](C[5]C[5]O)(C[5]S[5]N)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6]){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,1|O<1>}	110.0210	0.000	1	110.0210	0.000	1	111.4271	0.847	7	111.4271	0.847	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH)	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]N){1|C<4>,1|O<1>}	110.7625	0.161	2	110.7625	0.026	2	111.4271	0.847	7	111.4271	0.847	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NN)	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NN){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,1|O<1>}	112.3440	0.000	1	112.3440	0.000	1	111.4271	0.847	7	111.4271	0.847	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NN)	N[5](C[5]C[5]O)(C[5]S[5]N)(CH3)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NN){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CH3){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,1|O<1>}	112.4410	0.000	1	112.4410	0.000	1	111.4271	0.847	7	111.4271	0.847	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:3:5:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:B-5:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRe)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BReH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRe){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(BReH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<5>,1|H<1>,2|C<3>}	112.8810	0.000	2	112.8810	0.000	2	112.8810	0.000	2	112.8810	0.000	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:4:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-3:C[3]-4:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[3]C[5])(S[5]C[5])(NC[6a])	N[5](C[5]C[6a]C[5])(C[3]C[3]2H)(C[5]S[5]N)	S[5](C[5]C[5]S)(C[5]N[5]N)	C[5](N[5]C[3]C[5])(S[5]C[5])(NC[6a]){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	N[5](C[5]C[6a]C[5])(C[3]C[3]2H)(C[5]S[5]N){1|S<2>,2|C<3>,4|H<1>}	S[5](C[5]C[5]S)(C[5]N[5]N){1|C<3>,1|C<4>}	108.6100	0.000	1	108.6100	0.000	1	108.6100	0.000	1	108.6100	0.000	1	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:5:3:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:B-5:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRe)	N[5](C[5,6a]C[5,6a]C[6a])(BN[5]ReHH)(C[5]S[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRe){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(BN[5]ReHH)(C[5]S[5]S){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<5>,1|H<1>,2|C<3>}	114.1710	0.000	1	114.1710	0.000	1	113.2928	0.223	9	113.2928	0.223	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	3:5:3:	3:3:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:B-5:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu)	N[5](C[5,6a]C[5,6a]C[6a])(BN[5]RuHH)(C[5]S[5]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(BN[5]RuHH)(C[5]S[5]S){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<5>,1|H<1>,2|C<3>}	113.1830	0.362	8	113.1830	0.131	8	113.2928	0.223	9	113.2928	0.223	9	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:1:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(H)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){3|H<1>}	112.3230	0.000	1	112.3230	0.000	1	112.2730	0.081	3	111.6843	0.758	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:1:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NN)	N[5](C[5]C[5]CH)(C[5]S[5]N)(H)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NN){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]N)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	111.9670	0.000	1	111.9670	0.000	1	112.2730	0.081	3	111.6843	0.758	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:1:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NN)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NN){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(H){2|C<3>,2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	112.5290	0.000	1	112.5290	0.000	1	112.2730	0.081	3	111.6843	0.758	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(SAg)	N[5](C[5]C[5]HH)(C[5]S[5]S)(H)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(SAg){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){3|H<1>}	110.1500	0.000	1	110.1500	0.000	1	111.0957	0.775	3	111.6843	0.758	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:1:	4:3:	N[5]-3:S[5]-2:S-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(SCu)	N[5](C[5]C[5]HH)(C[5]S[5]S)(H)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]H)(S[5]C[5])(SCu){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){3|H<1>}	111.5685	0.457	2	111.5685	0.209	2	111.0957	0.775	3	111.6843	0.758	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCC)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCC){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	112.0520	0.000	1	112.0520	0.000	1	112.1322	0.016	4	111.6858	0.533	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	112.1590	0.140	3	112.1590	0.020	3	112.1322	0.016	4	111.6858	0.533	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:P-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]P)(S[5]C[5])(NP)	N[5](C[5]C[5]HH)(C[5]S[5]N)(PC[6a]2)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]P)(S[5]C[5])(NP){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(PC[6a]2){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|P<3>,2|H<1>}	111.1300	0.000	1	111.1300	0.000	1	111.1300	0.000	1	111.6858	0.533	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:3:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[5])	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[5]){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]S[5]N){1|C<4>,3|H<1>,4|C<3>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|O<2>,2|C<3>}	110.4560	0.000	1	110.4560	0.000	1	110.4560	0.000	1	111.6858	0.533	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	3:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CC[6a]HH)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CC[6a]HH){3|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<3>,1|C<4>,1|H<1>}	109.8020	0.000	1	109.8020	0.000	1	109.8020	0.000	1	109.8020	0.000	1	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[5]-3:	C[5](N[5]C[5,6]S)(S[5]C[5,6])(NC[6a])	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]N)(SC[6a]OO)	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)	C[5](N[5]C[5,6]S)(S[5]C[5,6])(NC[6a]){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]S[5]N)(SC[6a]OO){2|C<4>,3|H<1>}	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N){1|S<4>,2|C<4>,3|H<1>}	110.8540	0.000	1	110.8540	0.000	1	110.8540	0.000	1	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	112.7120	0.000	1	112.7120	0.000	1	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHH)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHH){1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|C<4>,2|C<3>,2|H<1>}	111.6760	0.000	1	111.6760	0.000	1	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHO)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	112.3790	0.000	1	112.3790	0.000	1	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[5a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[5a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	112.3795	0.196	2	112.3795	0.038	2	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]CH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]CH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	112.7400	0.000	1	112.7400	0.000	1	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	112.0880	0.397	2	112.0880	0.158	2	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CHHO)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CHHO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	113.1780	0.000	1	113.1780	0.000	1	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[5a])	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[5a]){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	111.8320	0.000	1	111.8320	0.000	1	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]CH)(C[5]S[5]N)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]N)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|H<1>,2|C<4>}	111.6900	0.000	1	111.6900	0.000	1	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCCH)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCCH){1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|C<4>,2|C<3>,2|H<1>}	110.7943	0.592	3	110.7943	0.350	3	111.9661	0.643	14	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]S)(S[5]C[5])(NC)	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]S)(S[5]C[5])(NC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|S<4>,2|H<1>}	111.8330	0.000	1	111.8330	0.000	1	110.6360	2.787	3	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a]){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|S<4>,2|C<3>,2|H<1>}	108.7290	0.000	1	108.7290	0.000	1	110.6360	2.787	3	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]S)(S[5]C[5])(NS)	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]S)(S[5]C[5])(NS){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|S<4>,2|H<1>}	111.3460	0.000	1	111.3460	0.000	1	110.6360	2.787	3	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-2:	C[5]-4:C[5]-3:B-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]B)(S[5]C[5])(SAg)	N[5](C[5]C[5]HH)(C[5]S[5]S)(BN[5]HH)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]B)(S[5]C[5])(SAg){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(BN[5]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|B<4>,2|H<1>}	113.9550	0.211	2	113.9550	0.044	2	113.9550	0.044	2	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(SC)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(SC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	115.1740	0.000	1	115.1740	0.000	1	114.1718	1.465	4	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:S-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(SI)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3)	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](N[5]C[5]C)(S[5]C[5])(SI){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	113.8377	1.236	3	113.8377	1.527	3	114.1718	1.465	4	112.2868	2.166	24	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:2:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	N[5](C[5]S[5]N)(C[5]C[5])(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>}	N[5](C[5]S[5]N)(C[5]C[5])(H){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|H<1>}	111.2250	0.000	1	111.2250	0.000	1	111.2250	0.000	1	110.3656	0.299	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:2:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(NHH)	N[5](C[5]S[5]N)(N[5]C[5])(H)	S[5](C[5]C[6a]N[5])(C[5]N[5]N)	C[5](N[5]N[5]H)(S[5]C[5])(NHH){1|C<3>}	N[5](C[5]S[5]N)(N[5]C[5])(H){1|C<3>}	S[5](C[5]C[6a]N[5])(C[5]N[5]N){1|H<1>,2|C<3>}	110.3065	0.876	2	110.3065	0.768	2	110.2223	0.186	6	110.3656	0.299	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:2:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(NHH)	N[5](C[5]S[5]N)(N[5]C[5])(H)	S[5](C[5]N[5]H)(C[5]N[5]N)	C[5](N[5]N[5]H)(S[5]C[5])(NHH){1|H<1>}	N[5](C[5]S[5]N)(N[5]C[5])(H){1|H<1>}	S[5](C[5]N[5]H)(C[5]N[5]N){1|H<1>}	110.0040	0.047	2	110.0040	0.002	2	110.2223	0.186	6	110.3656	0.299	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:2:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:N[5]-2:H-1:	C[5]-3:C[5]-3:	C[5](N[5]N[5]H)(S[5]C[5])(NHH)	N[5](C[5]S[5]N)(N[5]C[5])(H)	S[5](C[5]N[5]N)(C[5]N[5]S)	C[5](N[5]N[5]H)(S[5]C[5])(NHH){1|S<2>}	N[5](C[5]S[5]N)(N[5]C[5])(H){1|S<2>}	S[5](C[5]N[5]N)(C[5]N[5]S){1|H<1>}	110.3565	0.120	2	110.3565	0.014	2	110.2223	0.186	6	110.3656	0.299	7	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){2|C<3>,2|H<1>}	111.4830	0.791	2	111.4830	0.625	2	111.1903	0.569	3	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]C)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]C)(H){3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){2|C<3>,2|H<1>}	110.6050	0.000	1	110.6050	0.000	1	111.1903	0.569	3	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:C[5]-3:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]C[5]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]C[5]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])(H){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){2|H<1>,4|C<3>}	110.8240	0.000	1	110.8240	0.000	1	110.8240	0.000	1	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5,6]-3:C[5]-3:H-1:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]H)(S[5]C[5,6])(NHH)	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]N)(H)	S[5](C[5,6]C[5,6]C[6])(C[5]N[5]N)	C[5](N[5]C[5,6]H)(S[5]C[5,6])(NHH){2|C<4>}	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]N)(H){4|C<4>}	S[5](C[5,6]C[5,6]C[6])(C[5]N[5]N){1|H<1>,4|C<4>}	111.7150	0.000	1	111.7150	0.000	1	111.7150	0.000	1	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	112.6803	0.537	31	112.6803	0.289	31	112.7541	0.355	34	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	113.5173	0.748	3	113.5173	0.560	3	112.7541	0.355	34	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	N[5](C[5]C[5]C)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<4>,1|H<1>}	111.4352	0.450	5	111.4352	0.203	5	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	N[5](C[5]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){1|C<4>,1|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(H){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]N){2|H<1>}	111.2773	0.735	15	111.2773	0.540	15	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NCH)	N[5](C[5]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NCH){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|H<1>}	111.9400	0.000	1	111.9400	0.000	1	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]2)(C[5]S[5]N)(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|C<4>}	N[5](C[5]C[5]2)(C[5]S[5]N)(H){1|C<3>,1|C<4>,1|N<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<3>,1|H<1>}	111.0965	0.176	2	111.0965	0.031	2	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]2)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	N[5](C[5]C[5]2)(C[5]S[5]N)(H){1|C<3>,1|H<1>,1|N<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|H<1>}	111.9501	0.244	7	111.9501	0.059	7	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]C)(C[5]S[5]N)(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]N)(H){1|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<4>,1|H<1>}	111.1060	0.000	1	110.5799	0.095	8	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]C)(C[5]S[5]N)(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]N)(H){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<4>,1|H<1>}	110.5047	0.241	7	110.5799	0.095	8	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]C)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|H<1>}	111.8980	0.000	1	111.1004	0.241	5	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]C)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<4>,1|H<1>}	110.9010	0.236	4	111.1004	0.241	5	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<4>,1|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(H){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]N){2|H<1>}	112.3710	0.375	2	112.3710	0.140	2	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]N)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|H<1>}	111.1081	0.273	14	111.1081	0.075	14	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]H)(C[5]S[5]N)(H)	S[5](C[5]C[5]P)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|H<1>,1|P<3>}	N[5](C[5]C[5]H)(C[5]S[5]N)(H){1|P<3>}	S[5](C[5]C[5]P)(C[5]N[5]N){2|H<1>}	110.8728	0.657	6	110.8728	0.431	6	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5a]C[5])(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	N[5](C[5]C[5a]C[5])(C[5]S[5]N)(H){1|C<3>,1|H<1>,1|N<2>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|H<1>}	111.3880	0.318	2	111.3880	0.101	2	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(H)	S[5](C[5]C[5]C)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|C<4>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(H){1|C<4>,2|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]N){1|C<3>,1|H<1>}	111.0640	0.000	1	111.0640	0.000	1	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(H){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|H<1>}	112.2290	1.686	3	112.2290	2.843	3	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHN)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(H)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHN){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(H){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|H<1>}	112.4290	0.000	1	112.4290	0.000	1	111.2876	0.495	72	111.7339	0.904	111	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	4:3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(CCH)	N[5](C[5]C[5]O)(C[5]S[5]C)(H)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[5]H)(S[5]C[5])(CCH){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]C)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){1|H<1>,1|O<1>}	110.7475	0.233	2	110.7475	0.054	2	110.7475	0.054	2	111.7700	3.164	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:1:	4:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]O)(C[5]S[5]N)(H)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]N)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|H<1>,1|O<1>}	113.8150	0.000	1	113.8150	0.000	1	113.8150	0.000	1	111.7700	3.164	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:2:	3:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]N[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5])	S[5](C[5]N[5]C)2	C[5](N[5]C[6a]N[5])(S[5]C[5])(CCH){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]){2|H<1>,3|C<3>}	S[5](C[5]N[5]C)2{1|C<3>}	108.4575	0.037	2	108.4575	0.001	2	108.4575	0.001	2	109.1883	1.603	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:2:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:	C[5](N[5]C[5]O)(S[5]C[5])(NHH)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(OH)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]O)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(OH){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|O<2>}	110.6500	0.000	1	110.6500	0.000	1	110.6500	0.000	1	109.1883	1.603	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	3:2:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:S[5]-2:	C[5](N[5]C[6a]C[5])(S[5]S[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]S[5]C)2	S[5](C[5]N[5]C)(S[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]S[5])(CCH){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]S[5]C)2{2|C<3>,2|H<1>}	S[5](C[5]N[5]C)(S[5]C[5]){2|C<3>}	114.5870	0.126	2	114.5870	0.016	2	114.5870	0.016	2	114.5870	0.016	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	3:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)	S[5](C[5]C[5]C)(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C){2|H<1>,3|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]C){1|C<3>,1|C<4>}	109.8610	0.000	1	109.8610	0.000	1	109.7845	0.012	2	111.2242	1.361	8	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	3:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)	S[5](C[5]C[6a]C[5])(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C){2|H<1>,3|C<3>}	S[5](C[5]C[6a]C[5])(C[5]N[5]C){1|C<4>,3|C<3>}	109.7080	0.000	1	109.7080	0.000	1	109.7845	0.012	2	111.2242	1.361	8	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-3:	C[5,6a]-3:C[5]-3:S-3:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NC[6a]Ni)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SNi2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NC[6a]Ni){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(SNi2){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,1|S<3>,2|C<3>}	111.6250	0.000	1	111.6250	0.000	1	111.6250	0.000	1	111.2242	1.361	8	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H)	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N){3|H<1>,4|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<3>}	112.1840	0.000	1	112.1840	0.000	1	112.7165	0.567	2	111.2242	1.361	8	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHN)	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHN){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]N){3|H<1>,4|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<3>}	113.2490	0.000	1	113.2490	0.000	1	112.7165	0.567	2	111.2242	1.361	8	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NCC)	N[5](C[6a]C[6a]2)(C[5]C[5]S)(C[5]S[5]N)	S[5](C[5]C[6a]C[5])(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NCC){1|S<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]S)(C[5]S[5]N){2|H<1>,3|C<3>}	S[5](C[5]C[6a]C[5])(C[5]N[5]N){1|S<1>,3|C<3>}	111.0557	0.230	3	111.0557	0.053	3	111.0557	0.053	3	111.2242	1.361	8	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	4:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,1|O<1>}	111.8872	0.696	4	111.8872	0.485	4	111.9614	0.391	5	111.7510	0.578	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	4:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){1|H<1>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C){3|C<3>,3|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]N[5]C){1|O<1>,3|C<3>}	112.2580	0.000	1	112.2580	0.000	1	111.9614	0.391	5	111.7510	0.578	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:3:	4:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a]H)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]N)	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a]H){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]N){2|C<3>,2|C<4>,2|H<1>}	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]N){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	110.6990	0.000	1	110.6990	0.000	1	110.6990	0.000	1	111.7510	0.578	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:2:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N[5]-2:	C[5](N[5]C[5]C)(S[5]N[5])(NHH)	N[5](C[5]N[5]N)(C[5]S[5]N)(CH3)	S[5](C[5]N[5]N)(N[5]C[5])	C[5](N[5]C[5]C)(S[5]N[5])(NHH){1|N<3>}	N[5](C[5]N[5]N)(C[5]S[5]N)(CH3)	S[5](C[5]N[5]N)(N[5]C[5]){1|C<4>,1|N<3>}	110.2800	0.000	1	110.2800	0.000	1	110.2800	0.000	1	113.5175	20.963	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:2:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:S[5]-2:	C[5](N[5]C[5]C)(S[5]S[5])(NCH)	N[5](C[5]S[5]N)(C[5]S[5]S)(CCHH)	S[5](C[5]N[5]N)(S[5]C[5])	C[5](N[5]C[5]C)(S[5]S[5])(NCH){1|S<1>}	N[5](C[5]S[5]N)(C[5]S[5]S)(CCHH)	S[5](C[5]N[5]N)(S[5]C[5]){1|C<4>,1|S<1>}	116.7550	0.000	1	116.7550	0.000	1	116.7550	0.000	1	113.5175	20.963	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5]-3:	C[5](N[5]C[5,6]C)(S[5]C[5,6])(CCH)	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]C)(CH3)	S[5](C[5,6]C[5,6]C[6])(C[5]N[5]C)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(CCH){1|C<2>,1|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]C)(CH3){2|C<3>}	S[5](C[5,6]C[5,6]C[6])(C[5]N[5]C){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	111.8810	0.000	1	111.8810	0.000	1	111.8810	0.000	1	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	109.3650	0.132	2	109.3650	0.017	2	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	111.6051	0.836	15	111.6051	0.699	15	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	112.0425	0.479	10	112.0425	0.229	10	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	110.6003	0.556	7	110.6003	0.309	7	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	110.5423	0.301	12	110.5423	0.091	12	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	111.1260	0.000	1	111.1260	0.000	1	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	109.9437	1.013	3	109.9437	1.027	3	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	109.3060	0.000	1	109.3060	0.000	1	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	109.4620	0.000	1	109.4620	0.000	1	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	111.0420	0.000	1	111.0420	0.000	1	111.0322	0.974	53	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH)	S[5](C[5]C[5]2)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CCC){1|C<3>,1|S<1>}	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH){1|C<3>}	S[5](C[5]C[5]2)(C[5]N[5]C){1|C<3>,1|C<4>,1|S<1>,1|S<2>}	112.7820	0.199	4	112.7820	0.039	4	111.4830	2.390	8	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH)	S[5](C[5]C[5]S)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CCC){2|S<2>}	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH){1|S<2>}	S[5](C[5]C[5]S)(C[5]N[5]C){1|C<4>,1|S<2>}	111.3060	0.000	1	111.3060	0.000	1	111.4830	2.390	8	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CCH)	N[5](C[5]C[5]C)(C[5]S[5]C)(CCHH)	S[5](C[5]C[5]C)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CCH){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CCHH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]C){2|C<4>}	109.8100	0.000	1	109.8100	0.000	1	111.4830	2.390	8	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CCH)	N[5](C[5]C[5]C)(C[5]S[5]C)(CH3)	S[5](C[5]C[5]H)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CCH){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CH3){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]C){2|C<4>}	110.6560	0.000	1	110.6560	0.000	1	111.4830	2.390	8	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]C)	N[5](C[5]C[5]C)(C[5]S[5]C)(CCHH)	S[5](C[5]C[5]C)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]C){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CCHH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]C){2|C<4>}	108.9640	0.000	1	108.9640	0.000	1	111.4830	2.390	8	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	N[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CHH)	N[5](N[5]C[6a]C[5])(C[5]S[5]C)(CCCH)	S[5](C[5]N[5]C)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CHH){1|C<3>,1|N<2>}	N[5](N[5]C[6a]C[5])(C[5]S[5]C)(CCCH){1|N<2>,2|C<3>}	S[5](C[5]N[5]C)(C[5]N[5]N){1|C<3>,1|C<4>}	114.5760	0.000	1	114.5760	0.000	1	114.5760	0.000	1	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NCH)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CCHH)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NCH){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CCHH){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|C<4>}	112.1900	0.000	1	112.1900	0.000	1	112.1972	0.523	5	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]H)	N[5](C[5]C[5]C)(C[5]S[5]N)(CCHH)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]H){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(CCHH){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<4>}	112.0730	0.000	1	112.0730	0.000	1	112.1972	0.523	5	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NHH)	N[5](C[5]C[5]C)(C[5]S[5]N)(CH3)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NHH){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(CH3){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]N){2|C<4>}	111.7260	0.000	1	111.7260	0.000	1	112.1972	0.523	5	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NHH)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CHHP)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NHH){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CHHP){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|C<4>}	111.5840	0.000	1	111.5840	0.000	1	112.1972	0.523	5	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:N-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NHN)	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CC[6a]HH)	S[5](C[5]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NHN){1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5])(C[5]S[5]N)(CC[6a]HH){1|H<1>,2|C<3>}	S[5](C[5]C[5]H)(C[5]N[5]N){1|C<3>,1|C<4>}	113.4130	0.000	1	113.4130	0.000	1	112.1972	0.523	5	111.2355	1.319	68	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:4:3:	4:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,2|H<1>}	111.4480	0.000	1	111.4480	0.000	1	111.2611	0.187	8	111.3925	1.532	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:4:3:	4:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,2|H<1>}	111.2214	0.539	5	111.2214	0.291	5	111.2611	0.187	8	111.3925	1.532	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:4:3:	4:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CC[5a]C)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CC[5a]C){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,2|H<1>}	111.4910	0.000	1	111.4910	0.000	1	111.2611	0.187	8	111.3925	1.532	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:4:3:	4:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,2|H<1>}	111.0430	0.000	1	111.0430	0.000	1	111.2611	0.187	8	111.3925	1.532	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:4:3:	4:3:	N[5]-3:S[5]-2:N-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]N)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]N){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	109.4900	0.000	1	109.4900	0.000	1	111.9180	11.790	2	111.3925	1.532	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	3:4:3:	4:3:	N[5]-3:S[5]-2:N-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHH)	N[5](C[6a]C[6a]2)(C[5]C[5]CO)(C[5]S[5]N)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CO)(C[5]S[5]N){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|C<4>,1|O<2>}	114.3460	0.000	1	114.3460	0.000	1	111.9180	11.790	2	111.3925	1.532	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:1:	4:3:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(CCC)	N[5](C[5]C[5]HH)(C[5]S[5]C)(H)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[5]H)(S[5]C[5])(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]C)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){3|H<1>}	111.9260	0.000	1	111.9260	0.000	1	112.3090	0.293	2	113.2503	0.673	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:1:	4:3:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(CNN)	N[5](C[5]C[5]HH)(C[5]S[5]C)(H)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[5]H)(S[5]C[5])(CNN){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]C)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){3|H<1>}	112.6920	0.000	1	112.6920	0.000	1	112.3090	0.293	2	113.2503	0.673	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:1:	4:3:	N[5]-3:S[5]-2:N-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]CH)(C[5]S[5]N)(H)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]N)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	113.7460	0.000	1	113.7460	0.000	1	113.7210	0.138	4	113.2503	0.673	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:1:	4:3:	N[5]-3:S[5]-2:N-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]HH)(C[5]S[5]N)(H)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){3|H<1>}	113.7127	0.455	3	113.7127	0.207	3	113.7210	0.138	4	113.2503	0.673	6	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:2:	4:3:	N[5]-3:S[5]-2:N-3:	C[5]-4:C[5]-3:N-2:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N)(S[5]C[5])(NHH)	N[5](C[5]C[5]HH)(C[5]S[5]N)(NC)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]N)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(NC){1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|N<2>,2|C<3>,2|H<1>}	113.5597	0.179	3	113.5597	0.032	3	113.5597	0.032	3	113.5597	0.032	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:3:	4:3:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[5]-3:P-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]P)(S[5]C[5])(CHP)	N[5](C[5]C[5]HH)(C[5]S[5]C)(PC[6a]2)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[5]P)(S[5]C[5])(CHP){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]C)(PC[6a]2){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){1|P<3>,2|H<1>}	110.3150	0.000	1	110.3150	0.000	1	110.3150	0.000	1	111.9320	2.292	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:3:	4:3:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CHN)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]C)	S[5](C[5]C[5]CH)(C[5]N[5]C)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CHN){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]C){3|H<1>,5|C<3>}	S[5](C[5]C[5]CH)(C[5]N[5]C){1|H<1>,2|C<3>}	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	111.9320	2.292	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:3:	4:3:	N[5]-3:S[5]-2:N-3:	C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]N)(S[5]C[5])(NHH)	N[5](C[5]C[5]HH)(C[5]S[5]N)(NHH)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](N[5]C[5]N)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(NHH){1|C<3>,1|H<1>}	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|N<3>,2|C<3>,2|H<1>}	113.3160	0.000	1	113.3160	0.000	1	113.3160	0.000	1	111.9320	2.292	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:4:	4:3:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	N[5](C[5]C[5]HH)(C[5]S[5]C)(CC[6a]CH)	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]C)(CC[6a]CH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<4>,2|H<1>}	112.1515	0.177	2	112.1515	0.032	2	112.1515	0.032	2	112.4290	0.247	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:3:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NHH)	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NHH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(CCHH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	112.9840	0.000	1	112.9840	0.000	1	112.9840	0.000	1	112.4290	0.247	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:	3:3:1:	3:3:	N[5]-3:S[5]-2:C-4:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(CCHH)	N[5](C[5]C[5]H)(C[5]S[5]C)(H)	S[5](C[5]C[5]H)(C[5]N[5]C)	C[5](N[5]C[5]H)(S[5]C[5])(CCHH){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]C)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]C){2|H<1>}	111.1610	0.000	1	111.1610	0.000	1	110.8475	0.197	2	111.2110	0.495	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:	3:3:1:	3:3:	N[5]-3:S[5]-2:C-4:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(CH3)	N[5](C[5]C[5]H)(C[5]S[5]C)(H)	S[5](C[5]C[5]H)(C[5]N[5]C)	C[5](N[5]C[5]H)(S[5]C[5])(CH3){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]C)(H){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]C){2|H<1>}	110.5340	0.000	1	110.5340	0.000	1	110.8475	0.197	2	111.2110	0.495	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:	3:3:1:	3:3:	N[5]-3:S[5]-2:C-4:	C[5]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:	C[5](N[5]C[5]O)(S[5]C[5])(CH3)	N[5](C[5]C[5]C)(C[5]S[5]C)(O)	S[5](C[5]C[5]C)(C[5]N[5]C)	C[5](N[5]C[5]O)(S[5]C[5])(CH3){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]C)(O){1|C<3>}	S[5](C[5]C[5]C)(C[5]N[5]C){1|C<4>,1|O<1>}	111.9380	0.000	1	111.9380	0.000	1	111.9380	0.000	1	111.2110	0.495	3	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-4:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CH3){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	113.0130	0.000	1	113.0130	0.000	1	113.0130	0.000	1	111.4806	1.084	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CCHH)	N[5](C[5]C[5]H)(C[5]S[5]C)(CCHH)	S[5](C[5]C[5]H)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CCHH){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]C)(CCHH){1|H<1>}	S[5](C[5]C[5]H)(C[5]N[5]C){1|C<4>,1|H<1>}	110.6030	0.000	1	110.6030	0.000	1	111.3490	1.113	2	111.4806	1.084	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)	N[5](C[5]C[5]C)(C[5]S[5]C)(CC[6]HH)	S[5](C[5]C[5]C)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CC[6]HH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]C){2|C<4>}	112.0950	0.000	1	112.0950	0.000	1	111.3490	1.113	2	111.4806	1.084	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:	3:3:4:	3:3:	N[5]-3:S[5]-2:P-4:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(PC[5]SS)	N[5](C[5]C[5]C)(C[5]S[5]P)(CCHH)	S[5](C[5]C[5]C)(C[5]N[5]P)	C[5](N[5]C[5]C)(S[5]C[5])(PC[5]SS){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]P)(CCHH){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]P){2|C<4>}	110.8460	0.184	2	110.8460	0.034	2	110.8460	0.034	2	111.4806	1.084	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5]-3:S[5]-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](C[5a]C[5a]N[5a])(N[5]C[5,6a]H)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5](C[5a]C[5a]N[5a])(N[5]C[5,6a]H)(S[5]C[5,6a]){1|Cu<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]S[5])(H){1|H<1>,1|N<3>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]){1|N<3>,2|H<1>,3|C<3>}	111.6900	0.000	1	111.6900	0.000	1	111.6900	0.000	1	112.0584	8.283	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)(S[5]C[5])	N[5](C[5]C[5a]S[5])(C[5]C[5]C)(O)	S[5](C[5]C[5a]N[5])(C[5]C[6a]C[5])	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)(S[5]C[5]){1|C<4>,3|C<3>}	N[5](C[5]C[5a]S[5])(C[5]C[5]C)(O){1|C<3>,1|N<2>,1|S<2>}	S[5](C[5]C[5a]N[5])(C[5]C[6a]C[5]){1|C<4>,1|N<2>,1|O<1>,1|S<2>,2|C<3>}	112.0960	0.000	1	112.0960	0.000	1	112.0960	0.000	1	112.0584	8.283	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:1:	3:3:	C[6a]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])	N[5](C[5]C[6a]S[5])(C[5]C[5]H)(H)	S[5](C[5]C[6a]N[5])(C[5]C[5]H)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5]){2|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5])(C[5]C[5]H)(H){1|H<1>,2|C<3>}	S[5](C[5]C[6a]N[5])(C[5]C[5]H){2|C<3>,2|H<1>}	114.0980	0.000	1	114.0980	0.000	1	114.0980	0.000	1	112.0584	8.283	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:1:	3:3:	N[5]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(H){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	112.3340	0.000	1	111.8143	11.639	7	111.8143	11.639	7	112.0584	8.283	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:1:	3:3:	N[5]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(H){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	107.6580	0.000	2	111.8143	11.639	7	111.8143	11.639	7	112.0584	8.283	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:1:	3:3:	N[5]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(H){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	115.8390	1.458	2	111.8143	11.639	7	111.8143	11.639	7	112.0584	8.283	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:1:	3:3:	N[5]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:H-1:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a]){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(H){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	111.6860	0.677	2	111.8143	11.639	7	111.8143	11.639	7	112.0584	8.283	10	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:3:	3:3:	N[5]-3:C[5]-3:S[5]-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]S[5])(S[5]C[5])	N[5](C[5]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]C)	S[5](C[5]C[5]N[5])(C[5]C[5]C)	C[5](N[5]C[6a]C[5])(C[5]C[5]S[5])(S[5]C[5]){1|C<4>,1|O<1>,5|C<3>}	N[5](C[5]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]C){1|S<2>,2|H<1>,4|C<3>}	S[5](C[5]C[5]N[5])(C[5]C[5]C){1|C<4>,1|S<2>,2|C<3>}	109.9380	0.000	1	109.9380	0.000	1	109.9380	0.000	1	110.8137	0.730	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:3:	3:3:	N[5]-3:C[6a]-3:S[5]-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])	N[5](C[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]C[5]H)	S[5](C[5]C[6a]C[5])(C[5]C[6a]N[5])	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5]){3|H<1>,5|C<3>}	N[5](C[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]C[5]H){2|H<1>,5|C<3>}	S[5](C[5]C[6a]C[5])(C[5]C[6a]N[5]){1|H<1>,5|C<3>}	111.5165	0.394	2	111.5165	0.155	2	111.1057	0.584	3	110.8137	0.730	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:3:	3:3:	N[5]-3:C[6a]-3:S[5]-2:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])	N[5](C[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]C[5]Rh)	S[5](C[5]C[6a]C[5])(C[5]C[6a]N[5])	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5]){1|Rh<6>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]C[5]Rh){2|H<1>,5|C<3>}	S[5](C[5]C[6a]C[5])(C[5]C[6a]N[5]){1|Rh<6>,5|C<3>}	110.2840	0.000	1	110.2840	0.000	1	111.1057	0.584	3	110.8137	0.730	4	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:4:	3:3:	C[5]-3:N[5]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](C[5]N[5]S[5])(N[5]C[5,6a]C)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5](C[5]N[5]S[5])(N[5]C[5,6a]C)(S[5]C[5,6a]){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])(CCHH){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	109.8710	0.000	1	109.8710	0.000	1	109.8710	0.000	1	111.0340	1.624	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:4:	3:3:	C[5a]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:C[5]-3:	C[5](C[5a]C[5a,5a]C[5a])(N[5]C[5]B)(S[5]C[5])	N[5](C[5]C[5a]S[5])(C[5]C[5]H)(BC[6a]3)	S[5](C[5]C[5a]N[5])(C[5]C[5]H)	C[5](C[5a]C[5a,5a]C[5a])(N[5]C[5]B)(S[5]C[5]){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[5a]S[5])(C[5]C[5]H)(BC[6a]3){1|H<1>,2|C<3>}	S[5](C[5]C[5a]N[5])(C[5]C[5]H){1|B<4>,1|H<1>,2|C<3>}	113.0220	0.000	1	113.0220	0.000	1	113.0220	0.000	1	111.0340	1.624	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:4:	3:3:	C[6a]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])	N[5](C[5]C[6a]C[5])(C[5]C[6a]S[5])(CH3)	S[5](C[5]C[6a]N[5])(C[5]C[5]S)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5]){1|S<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[6a]S[5])(CH3){1|S<1>,4|C<3>}	S[5](C[5]C[6a]N[5])(C[5]C[5]S){1|C<4>,3|C<3>}	110.3680	0.214	2	110.3680	0.046	2	110.3680	0.046	2	111.0340	1.624	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:3:4:	3:3:	N[5]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a]){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])(CH3){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|C<4>,1|H<1>,4|C<3>}	111.5410	0.000	1	111.5410	0.000	1	111.5410	0.000	1	111.0340	1.624	5	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:4:1:	3:4:	C[6a]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-4:H-1:	C[5]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])	N[5](C[5]C[6a]S[5])(C[5]C[5]CC)(H)	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5]){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]S[5])(C[5]C[5]CC)(H){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|H<1>,2|C<3>,2|C<4>}	114.3765	0.565	2	114.3765	0.319	2	114.3765	0.319	2	114.3765	0.319	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:4:1:	4:3:	N[5]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5])	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(H)	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5]){1|C<4>,1|O<1>,1|S<2>,6|H<1>}	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<3>,1|C<4>,3|H<1>}	115.2310	0.000	1	114.8885	0.235	2	114.8885	0.235	2	114.8885	0.235	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:	3:4:1:	4:3:	N[5]-3:N[5]-3:S[5]-2:	C[5]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5])	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(H)	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5]){1|C<4>,1|S<1>,1|S<2>,6|H<1>}	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<3>,1|C<4>,3|H<1>}	114.5460	0.000	1	114.8885	0.235	2	114.8885	0.235	2	114.8885	0.235	2	110.7735	3.144	830	111.0284	3.921	981
818	542	891	5:SP2_SP2_SP3	C[5]	N[5]	S[5]	3:2:1:	4:3:3:	4:3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	109.9700	0.000	1	109.9700	0.000	1	109.9700	0.000	1	109.9700	0.000	1	110.4615	2.851	8	110.4615	2.851	8
818	542	891	5:SP2_SP2_SP3	C[5]	N[5]	S[5]	3:2:2:	3:3:3:	3:3:	N[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:C[5]-3:	C[5](N[5]C[6a]N[5])(S[5]C[5])(NC[6a])	N[5](C[6a]C[6a]2)(C[5]S[5]N)(N[5]C[5]C)	S[5](C[5]N[5]C)(C[5]N[5]N)	C[5](N[5]C[6a]N[5])(S[5]C[5])(NC[6a]){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]S[5]N)(N[5]C[5]C){2|Cl<1>,3|C<3>}	S[5](C[5]N[5]C)(C[5]N[5]N){1|C<3>,1|C<4>}	107.5460	0.000	1	107.5460	0.000	1	107.5460	0.000	1	107.5460	0.000	1	110.4615	2.851	8	110.4615	2.851	8
818	542	891	5:SP2_SP2_SP3	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]CH)(C[5]S[5]N)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]N)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|H<1>,2|C<4>}	111.5770	0.000	1	111.5770	0.000	1	111.5770	0.000	1	110.5273	1.107	3	110.4615	2.851	8	110.4615	2.851	8
818	542	891	5:SP2_SP2_SP3	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a]){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(C[5]N[5]N){1|S<4>,2|H<1>}	109.4730	0.000	1	109.4730	0.000	1	110.0025	0.561	2	110.5273	1.107	3	110.4615	2.851	8	110.4615	2.851	8
818	542	891	5:SP2_SP2_SP3	C[5]	N[5]	S[5]	3:2:2:	4:3:4:	4:3:	N[5]-3:S[5]-2:N-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a])	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a]){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(SC[6a]OO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){1|S<4>,2|H<1>}	110.5320	0.000	1	110.5320	0.000	1	110.0025	0.561	2	110.5273	1.107	3	110.4615	2.851	8	110.4615	2.851	8
818	542	891	5:SP2_SP2_SP3	C[5]	N[5]	S[5]	3:2:3:	3:3:4:	3:3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(CC[6a]O)	N[5](C[5]C[5]C)(C[5]S[5]C)(CH3)	S[5](C[5]C[5]C)(C[5]N[5]C)	C[5](N[5]C[5]C)(S[5]C[5])(CC[6a]O){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CH3){1|C<4>}	S[5](C[5]C[5]C)(C[5]N[5]C){2|C<4>}	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	110.4615	2.851	8	110.4615	2.851	8
818	542	891	5:SP2_SP2_SP3	C[5]	N[5]	S[5]	3:2:3:	4:3:1:	4:3:	N[5]-3:S[5]-2:N-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	N[5](C[5]C[5]HH)(C[5]S[5]N)(H)	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](N[5]C[5]H)(S[5]C[5])(NHH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]N)(H){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]N){3|H<1>}	113.2660	0.000	1	113.2660	0.000	1	113.2660	0.000	1	113.2660	0.000	1	110.4615	2.851	8	110.4615	2.851	8
818	542	891	5:SP2_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:	3:3:4:	3:3:	C[5]-3:N[5]-3:S[5]-2:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a]-3:C[5]-3:	C[5](C[5]N[5]S[5])(N[5]C[5,6a]C)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5](C[5]N[5]S[5])(N[5]C[5,6a]C)(S[5]C[5,6a]){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])(CCHH){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	111.3850	0.000	1	111.3850	0.000	1	111.3850	0.000	1	111.3850	0.000	1	110.4615	2.851	8	110.4615	2.851	8
818	542	892	0:SP2_SP2_SP3	C[5]	N[5]	N	3:3:4:	3:3:3:	3:4:1:1:	N[5]-3:N[5]-3:N-4:	C[5]-3:C[5]-3:N-3:	C[5]-3:N-4:H-1:H-1:	C[5](N[5]N[5]Ni)(N[5]C[5]N)(NHHN)	N[5](C[5]N[5]H)(C[5]N[5]N)(NHH)	N(C[5]N[5]2)(NNiHH)(H)2	C[5](N[5]N[5]Ni)(N[5]C[5]N)(NHHN){1|Ni<6>,1|H<1>}	N[5](C[5]N[5]H)(C[5]N[5]N)(NHH){2|Ni<6>}	N(C[5]N[5]2)(NNiHH)(H)2	125.0260	0.000	1	125.0260	0.000	1	125.0260	0.000	1	125.0260	0.000	1	125.0875	0.350	4	125.0875	0.350	4
818	542	892	0:SP2_SP2_SP3	C[5]	N[5]	N	3:3:4:	3:3:3:	3:4:4:4:	N[5]-3:C[5]-3:N-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(NC3)	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]N[5]H)	N(C[5]C[5]N[5])(CH3)3	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(NC3){1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]N[5]H){1|H<1>,2|C<4>,3|C<3>}	N(C[5]C[5]N[5])(CH3)3	124.2840	0.000	1	124.2840	0.000	1	125.1080	0.523	3	125.1080	0.523	3	125.0875	0.350	4	125.0875	0.350	4
818	542	892	0:SP2_SP2_SP3	C[5]	N[5]	N	3:3:4:	3:3:3:	3:4:4:4:	N[5]-3:C[5]-3:N-4:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(NC3)	N[5](C[6a]C[6a]2)(C[5]N[5]Pd)(C[5]C[5]N)	N(C[5]C[5]N[5])(CH3)3	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(NC3){1|Pd<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Pd)(C[5]C[5]N){1|H<1>,2|C<4>,3|C<3>}	N(C[5]C[5]N[5])(CH3)3	125.5200	0.167	2	125.5200	0.028	2	125.1080	0.523	3	125.1080	0.523	3	125.0875	0.350	4	125.0875	0.350	4
818	542	893	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:2:	3:3:3:	3:3:	N[5,6]-3:P[5]-2:O-2:	C[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:P-3:	C[5](N[5,6]C[5,6]C[6])(P[5]P[5])(OP)	N[5,6](C[5,6]C[6]P[5])(C[5]P[5]O)(C[6]C[6]H)	O(C[5]N[5,6]P[5])(PNN)	C[5](N[5,6]C[5,6]C[6])(P[5]P[5])(OP){1|H<1>,2|C<3>}	N[5,6](C[5,6]C[6]P[5])(C[5]P[5]O)(C[6]C[6]H){1|C<3>,2|H<1>}	O(C[5]N[5,6]P[5])(PNN)	112.6760	0.000	1	112.6760	0.000	1	112.6760	0.000	1	112.6760	0.000	1	114.4562	6.122	4	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:2:	3:3:3:	3:4:	N[5,6]-3:P[5]-3:O-2:	C[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:B-4:	C[5](N[5,6]C[5,6]C[6])(P[5]P[5]Mo)(OB)	N[5,6](C[5,6]C[6]P[5])(C[5]P[5]O)(C[6]C[6]H)	O(C[5]N[5,6]P[5])(BC[6a]OO)	C[5](N[5,6]C[5,6]C[6])(P[5]P[5]Mo)(OB){1|H<1>,2|C<3>}	N[5,6](C[5,6]C[6]P[5])(C[5]P[5]O)(C[6]C[6]H){1|Mo<6>,1|C<3>,2|H<1>}	O(C[5]N[5,6]P[5])(BC[6a]OO)	115.0497	2.659	3	115.0497	7.070	3	115.0497	7.070	3	115.0497	7.070	3	114.4562	6.122	4	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:2:	3:3:1:	3:4:	N[5]-3:O[5]-2:O-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:B-4:	C[5](N[5]C[5]H)(O[5]C[5])(OB)	N[5](C[5]C[5]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])(BC[6a]3)	C[5](N[5]C[5]H)(O[5]C[5])(OB){1|C<4>,1|H<1>}	N[5](C[5]C[5]H)(C[5]O[5]O)(H){1|C<4>}	O(C[5]N[5]O[5])(BC[6a]3)	126.4800	0.000	1	126.4800	0.000	1	126.4800	0.000	1	126.4800	0.000	1	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:2:4:	3:1:	C[5]-3:N[5]-3:O-2:	C[5]-3:S[5]-2:C-4:	C[5]-3:H-1:	C[5](C[5]C[5]H)(N[5]S[5]C)(OH)	N[5](C[5]C[5]O)(S[5]C[5])(CH3)	O(C[5]C[5]N[5])(H)	C[5](C[5]C[5]H)(N[5]S[5]C)(OH){1|H<1>}	N[5](C[5]C[5]O)(S[5]C[5])(CH3){2|H<1>}	O(C[5]C[5]N[5])(H)	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:2:4:	3:4:	C[5]-3:N[5]-3:O-2:	C[5]-3:N[5]-2:C-4:	C[5]-3:C-4:	C[5](C[5]N[5]Ru)(N[5]N[5]C)(OC)	N[5](C[5]C[5]O)(N[5]N[5])(CH3)	O(C[5]C[5]N[5])(CCHH)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(OC){1|C<3>}	N[5](C[5]C[5]O)(N[5]N[5])(CH3){1|Ru<9>,1|C<3>}	O(C[5]C[5]N[5])(CCHH)	120.6065	0.268	2	120.6065	0.072	2	120.6065	0.072	2	120.6065	0.072	2	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:N[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C[5]-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]C)(OH)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])(H)	C[5](C[5]C[5]C)(N[5]C[5]C)(OH){1|C<3>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O){1|C<2>,1|O<1>}	O(C[5]C[5]N[5])(H)	122.8700	0.000	1	122.8700	0.000	1	122.8700	0.000	1	118.5554	3.875	7	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:N[5]-3:O-2:	N[5]-3:C[5]-3:C-3:	C[5]-3:H-1:	C[5](C[5]C[5]C)(N[5]N[5]C)(OH)	N[5](N[5]C[5]Re)(C[5]C[5]O)(CNS)	O(C[5]C[5]N[5])(H)	C[5](C[5]C[5]C)(N[5]N[5]C)(OH){1|Re<6>,1|C<4>}	N[5](N[5]C[5]Re)(C[5]C[5]O)(CNS){2|C<4>}	O(C[5]C[5]N[5])(H)	117.3960	0.000	1	117.3960	0.000	1	117.3960	0.000	1	118.5554	3.875	7	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:1:	N[5]-3:C[5]-3:O-2:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(OH)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)	O(C[5]C[5]N[5])(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(OH){2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])(H)	117.5333	0.228	3	117.5333	0.052	3	117.9244	0.324	5	118.5554	3.875	7	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:1:	N[5]-3:C[5]-3:O-2:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(OH)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)	O(C[5]C[5]N[5])(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(OH){1|C<4>,1|H<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])(H)	118.3590	0.000	1	118.3590	0.000	1	117.9244	0.324	5	118.5554	3.875	7	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:1:	N[5]-3:C[5]-3:O-2:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]O)(OH)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)	O(C[5]C[5]N[5])(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]O)(OH){2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])(H)	118.6630	0.000	1	118.6630	0.000	1	117.9244	0.324	5	118.5554	3.875	7	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:3:	N[5]-3:C[5]-3:O-2:	C[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:C-3:	C[5](N[5]C[5,6]C[6])(C[5]C[5,6]O)(OC)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(C[6]N[6]2)	O(C[5]C[5]N[5])(CCO)	C[5](N[5]C[5,6]C[6])(C[5]C[5,6]O)(OC){2|C<2>,2|N<2>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(C[6]N[6]2){1|O<1>,4|C<2>}	O(C[5]C[5]N[5])(CCO)	109.0750	0.000	1	109.0750	0.000	1	109.0750	0.000	1	114.8485	27.139	4	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:3:	N[5]-3:C[5]-3:O-2:	N[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]Fe)(OC[6a])	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](N[5]C[6a]N[5])(C[5]C[5]Fe)(OC[6a]){1|O<2>,3|C<3>}	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O){1|Fe<3>,1|O<2>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])(C[6a]C[6a]2)	114.2930	0.267	2	116.7730	18.487	3	116.7730	18.487	3	114.8485	27.139	4	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:3:	N[5]-3:C[5]-3:O-2:	N[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]Fe)(OC[6a])	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](N[5]C[6a]N[5])(C[5]C[5]Fe)(OC[6a]){1|O<2>,3|C<3>}	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O){1|Fe<5>,1|O<2>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])(C[6a]C[6a]2)	121.7330	0.000	1	116.7730	18.487	3	116.7730	18.487	3	114.8485	27.139	4	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:3:	3:4:	N[5]-3:C[5]-3:O-2:	C[6a]-3:N[5]-3:C[5]-3:	C[5]-3:C-4:	C[5](N[5]C[6a]N[5])(C[5]C[5]H)(OC)	N[5](C[6a]C[6a]2)(N[5]C[5]Pd)(C[5]C[5]O)	O(C[5]C[5]N[5])(CH3)	C[5](N[5]C[6a]N[5])(C[5]C[5]H)(OC){1|Pd<4>,1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(N[5]C[5]Pd)(C[5]C[5]O){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])(CH3)	117.6380	0.000	1	117.6380	0.000	1	117.6380	0.000	1	117.6380	0.000	1	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:4:	3:1:	C[5]-3:N[5]-3:O-2:	C[5]-3:N[5]-3:C-4:	C[5]-3:H-1:	C[5](C[5]C[5]C)(N[5]N[5]C)(OH)	N[5](C[5]C[5]O)(N[5]C[5]H)(CH3)	O(C[5]C[5]N[5])(H)	C[5](C[5]C[5]C)(N[5]N[5]C)(OH){1|C<4>,1|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]H)(CH3){2|C<4>}	O(C[5]C[5]N[5])(H)	117.0830	0.192	2	117.0830	0.037	2	117.0830	0.037	2	117.0830	0.037	2	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5,6a]B)(N[5]C[5,6a]C)(OGa)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(BN[5]HH)	O(C[5]N[5]2)(GaGaIO)	C[5](N[5]C[5,6a]B)(N[5]C[5,6a]C)(OGa){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(BN[5]HH){1|C<4>,1|H<1>,2|C<3>}	O(C[5]N[5]2)(GaGaIO)	127.8863	0.396	4	127.8863	0.157	4	127.8863	0.157	4	124.7558	11.291	8	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:O-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5,6a]B)(N[5]C[5,6a]C)(OGa)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)(GaGaIO)	C[5](N[5]C[5,6a]B)(N[5]C[5,6a]C)(OGa){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3){1|B<4>,1|H<1>,2|C<3>}	O(C[5]N[5]2)(GaGaIO)	121.6252	0.234	4	121.6252	0.055	4	121.6252	0.055	4	124.7558	11.291	8	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:2:	4:3:1:	3:1:	N[5]-3:N[5]-3:O-2:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:H-1:	C[5](N[5]C[5,5]H)2(OH)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)(H)	C[5](N[5]C[5,5]H)2(OH){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	O(C[5]N[5]2)(H)	123.9485	4.941	2	123.9485	24.409	2	123.9485	24.409	2	123.9485	24.409	2	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:2:	4:4:3:	3:1:	N[5]-3:C[5]-4:O-2:	C[5]-4:C[6]-4:C[5]-3:	C[5]-3:H-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(OH)	N[5](C[5]C[5]HH)(C[6]C[6]2H)(C[5]C[5]O)	O(C[5]C[5]N[5])(H)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(OH){2|C<4>,5|H<1>}	N[5](C[5]C[5]HH)(C[6]C[6]2H)(C[5]C[5]O){1|N<3>,2|C<4>,7|H<1>}	O(C[5]C[5]N[5])(H)	122.0620	0.000	1	122.0620	0.000	1	122.0620	0.000	1	122.0620	0.000	1	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:2:	4:3:4:	3:1:	C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(OH)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(OH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){4|H<1>}	O(C[5]C[5]N[5])(H)	122.5640	0.000	1	122.5640	0.000	1	121.4325	0.444	6	121.4325	0.444	6	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:2:	4:3:4:	3:1:	C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(OH)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(OH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3){4|H<1>}	O(C[5]C[5]N[5])(H)	121.2062	0.414	5	121.2062	0.171	5	121.4325	0.444	6	121.4325	0.444	6	120.6816	17.978	35	120.0431	20.230	39
818	542	893	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:2:	3:3:3:	3:3:	N[5]-3:C[5]-3:O-2:	N[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]Fe)(OC[6a])	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](N[5]C[6a]N[5])(C[5]C[5]Fe)(OC[6a]){1|O<2>,3|C<3>}	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O){1|Fe<3>,1|O<2>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])(C[6a]C[6a]2)	112.8375	0.211	2	115.4440	20.404	3	115.4440	20.404	3	115.4440	20.404	3	115.4440	20.404	3	115.4440	20.404	3
818	542	893	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:2:	3:3:3:	3:3:	N[5]-3:C[5]-3:O-2:	N[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]Fe)(OC[6a])	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](N[5]C[6a]N[5])(C[5]C[5]Fe)(OC[6a]){1|O<2>,3|C<3>}	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O){1|Fe<5>,1|O<2>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])(C[6a]C[6a]2)	120.6570	0.000	1	115.4440	20.404	3	115.4440	20.404	3	115.4440	20.404	3	115.4440	20.404	3	115.4440	20.404	3
818	542	894	5:SP2_SP2_SPD6	C[5,6]	N[5,6]	P[5]	3:6:3:	3:3:3:	3:3:1:1:1:1:	N[5,6]-3:P[5]-6:C[6]-3:	C[5,6]-3:C[5,6]-3:C[6]-3:	C[5,6]-3:N[5,6]-3:F-1:F-1:F-1:F-1:	C[5,6](N[5,6]C[5,6]C[6])(P[5]N[5,6]F4)(C[6]C[6]H)	N[5,6](C[5,6]N[5,6]C[6])(C[5,6]C[6]P[5])(C[6]C[6]H)	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4	C[5,6](N[5,6]C[5,6]C[6])(P[5]N[5,6]F4)(C[6]C[6]H){2|H<1>,3|C<3>}	N[5,6](C[5,6]N[5,6]C[6])(C[5,6]C[6]P[5])(C[6]C[6]H){3|C<3>,3|H<1>,4|F<1>}	P[5](C[5,6]N[5,6]C[6])(N[5,6]C[5,6]C[6])(F)4{2|H<1>,4|C<3>}	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1
818	542	901	0:SP2_SP1_SP2	C[5]	N[5,6]	N	3:3:1:	3:3:3:	3:	N[5,6]-3:C[5]-3:N-1:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]H)(N)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6,6a]C[5])(C[5]C[5]N)	N(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]H)(N){1|O<1>,3|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6,6a]C[5])(C[5]C[5]N){1|O<1>,2|H<1>,4|C<3>}	N(C[5]N[5,6]C[5])	125.2730	0.000	1	125.2730	0.000	1	125.2730	0.000	1	125.2730	0.000	1	125.2730	0.000	1	123.2578	1.712	6
818	542	901	0:SP2_SP1_SP2	C[5]	N[5]	N	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:N-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(N)	N[5](C[5]C[5]C)(C[5]S[5]N)(CH3)	N(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(N){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]N)(CH3){1|H<1>}	N(C[5]N[5]S[5])	123.2537	0.410	4	123.2537	0.168	4	123.2537	0.168	4	123.2537	0.168	4	122.8548	0.922	5	123.2578	1.712	6
818	542	901	0:SP2_SP1_SP2	C[5]	N[5]	N	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:N-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(N)	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(H)	N(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(N){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(H){2|C<3>}	N(C[5]C[5,6a]N[5])	121.2590	0.000	1	121.2590	0.000	1	121.2590	0.000	1	121.2590	0.000	1	122.8548	0.922	5	123.2578	1.712	6
818	542	904	0:SP2_SP-NON_SP2	C[5,6]	N[5]	P[6]	3:2:3:	3:3:4:	3:3:	C[5,6]-3:P[6]-2:N[5]-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5,6]-3:	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6])(N[5]C[5]C)	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]Se)(CCHH)	P[6](C[5,6]C[5,6]N[5])2	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6])(N[5]C[5]C){1|Se<1>,1|C<3>,1|C<4>,1|N<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]Se)(CCHH){1|C<3>,1|C<4>,1|P<2>}	P[6](C[5,6]C[5,6]N[5])2{1|P<2>,2|C<3>,2|C<4>,2|N<3>}	122.3795	0.438	4	122.2764	0.102	8	122.0066	0.745	9	124.8445	6.831	21	124.8445	6.831	21	124.8445	6.831	21
818	542	904	0:SP2_SP-NON_SP2	C[5,6]	N[5]	P[6]	3:2:3:	3:3:4:	3:3:	C[5,6]-3:P[6]-2:N[5]-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5,6]-3:	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6])(N[5]C[5]C)	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]Se)(CCHH)	P[6](C[5,6]C[5,6]N[5])2	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6])(N[5]C[5]C){1|Se<2>,1|C<3>,1|C<4>,1|N<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]Se)(CCHH){1|C<3>,1|C<4>,1|P<2>}	P[6](C[5,6]C[5,6]N[5])2{1|P<2>,2|C<3>,2|C<4>,2|N<3>}	122.1732	0.138	4	122.2764	0.102	8	122.0066	0.745	9	124.8445	6.831	21	124.8445	6.831	21	124.8445	6.831	21
818	542	904	0:SP2_SP-NON_SP2	C[5,6]	N[5]	P[6]	3:2:3:	3:3:4:	3:3:	C[5,6]-3:P[6]-2:N[5]-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5,6]-3:	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6])(N[5]C[5]C)	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH)	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5])	C[5,6](C[5,6]P[6]S[5])(P[6]C[5,6])(N[5]C[5]C){1|C<3>,1|S<1>,1|S<2>}	N[5](C[5,6]C[5,6]P[6])(C[5]S[5]S)(CCHH){1|C<3>,1|P<2>}	P[6](C[5,6]C[5,6]N[5])(C[5,6]C[5,6]S[5]){1|C<4>,1|N<3>,1|P<2>,1|S<2>,2|C<3>}	119.8480	0.000	1	119.8480	0.000	1	122.0066	0.745	9	124.8445	6.831	21	124.8445	6.831	21	124.8445	6.831	21
818	542	904	0:SP2_SP-NON_SP2	C[5,6]	N[5]	P[6]	3:2:3:	3:3:4:	3:3:	N[5,6]-3:P[6]-2:N[5]-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(P[6]C[5,6])(N[5]C[5]C)	N[5](C[5,6]N[5,6]P[6])(C[5]C[5]H)(CC[6a]HH)	P[6](C[5,6]N[5,6]N[5])2	C[5,6](N[5,6]C[5]C[6])(P[6]C[5,6])(N[5]C[5]C){2|N<3>,4|H<1>}	N[5](C[5,6]N[5,6]P[6])(C[5]C[5]H)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	P[6](C[5,6]N[5,6]N[5])2{3|C<4>,4|C<3>}	127.5955	0.270	4	127.5955	0.073	4	126.9729	0.347	12	124.8445	6.831	21	124.8445	6.831	21	124.8445	6.831	21
818	542	904	0:SP2_SP-NON_SP2	C[5,6]	N[5]	P[6]	3:2:3:	3:3:4:	3:3:	N[5,6]-3:P[6]-2:N[5]-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(P[6]C[5,6])(N[5]C[5]C)	N[5](C[5,6]N[5,6]P[6])(C[5]C[5]H)(CH3)	P[6](C[5,6]N[5,6]N[5])2	C[5,6](N[5,6]C[5]C[6])(P[6]C[5,6])(N[5]C[5]C){2|N<3>,4|H<1>}	N[5](C[5,6]N[5,6]P[6])(C[5]C[5]H)(CH3){1|C<3>,1|C<4>,1|H<1>}	P[6](C[5,6]N[5,6]N[5])2{3|C<4>,4|C<3>}	126.6616	0.426	8	126.6616	0.181	8	126.9729	0.347	12	124.8445	6.831	21	124.8445	6.831	21	124.8445	6.831	21
818	542	904	6:SP2_SP-NON_SP2	C[5,6]	N[5,6]	P[6]	3:2:3:	3:4:3:	3:3:	N[5,6]-3:P[6]-2:N[5]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[5,6]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(P[6]C[5,6])(N[5]C[5]C)	N[5,6](C[5,6]N[5]P[6])(C[6]N[5,6]HH)(C[5]C[5]H)	P[6](C[5,6]N[5,6]N[5])2	C[5,6](N[5,6]C[5]C[6])(P[6]C[5,6])(N[5]C[5]C){2|N<3>,4|H<1>}	N[5,6](C[5,6]N[5]P[6])(C[6]N[5,6]HH)(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	P[6](C[5,6]N[5,6]N[5])2{3|C<4>,4|C<3>}	127.1951	0.584	12	127.1951	0.341	12	127.1951	0.341	12	127.1951	0.341	12	127.1951	0.341	12	127.1951	0.341	12
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	2:3:2:	4:3:1:	3:3:	N[5]-2:N[5]-3:S-2:	C[5,6]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:	C[5](N[5]C[5,5,6])(N[5]C[5,6]H)(SC[6a])	N[5](C[5,6]C[5,5,6]N[5a,6]H)(C[5]N[5]S)(H)	S(C[6a]C[6a]2)(C[5]N[5]2)	C[5](N[5]C[5,5,6])(N[5]C[5,6]H)(SC[6a]){1|C<4>,1|H<1>,2|N<3>}	N[5](C[5,6]C[5,5,6]N[5a,6]H)(C[5]N[5]S)(H){1|C<4>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(C[5]N[5]2)	121.8140	0.000	2	121.8140	0.000	2	121.8140	0.000	2	121.8140	0.000	2	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:2:4:	3:4:	N[5]-3:S[5]-2:S-2:	C[5]-3:N[5]-2:C-4:	C[5]-3:C-4:	C[5](N[5]N[5]C)(S[5]C[5])(SC)	N[5](C[5]S[5]S)(N[5]C[5])(CCHH)	S(C[5]N[5]S[5])(CCHH)	C[5](N[5]N[5]C)(S[5]C[5])(SC){1|H<1>}	N[5](C[5]S[5]S)(N[5]C[5])(CCHH){1|H<1>}	S(C[5]N[5]S[5])(CCHH)	126.9100	0.000	1	126.9100	0.000	1	126.9100	0.000	1	126.9100	0.000	1	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:1:	3:1:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:Br-1:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SBr)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H)	S(C[5]N[5]S[5])(Br)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SBr){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H){1|H<1>,2|C<3>}	S(C[5]N[5]S[5])(Br)	121.9830	0.000	1	121.9830	0.000	1	121.9830	0.000	1	123.3402	6.139	4	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:1:	3:1:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:I-1:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SI)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H)	S(C[5]N[5]S[5])(I)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SI){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(H){1|H<1>,2|C<3>}	S(C[5]N[5]S[5])(I)	122.1720	0.448	2	122.1720	0.201	2	122.1720	0.201	2	123.3402	6.139	4	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:1:	3:1:	N[5]-3:S[5]-2:S-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:I-1:	C[5](N[5]C[5]H)(S[5]C[5])(SI)	N[5](C[5]C[5]H)(C[5]S[5]S)(H)	S(C[5]N[5]S[5])(I)	C[5](N[5]C[5]H)(S[5]C[5])(SI){3|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]S)(H){2|H<1>}	S(C[5]N[5]S[5])(I)	127.0340	0.000	1	127.0340	0.000	1	127.0340	0.000	1	123.3402	6.139	4	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:1:	3:4:	N[5]-3:S[5]-2:S-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5]H)(S[5]C[5])(SC)	N[5](C[5]C[5]H)(C[5]S[5]S)(H)	S(C[5]N[5]S[5])(CHPP)	C[5](N[5]C[5]H)(S[5]C[5])(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]S[5]S)(H){1|H<1>}	S(C[5]N[5]S[5])(CHPP)	121.1050	0.000	1	121.1050	0.000	1	121.1050	0.000	1	121.1050	0.000	1	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:2:	3:4:	N[5]-3:N[5]-2:S-2:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:C-4:	C[5](N[5]C[6a]N[5])(N[5]N[5])(SC)	N[5](C[6a]C[6a]2)(C[5]N[5]S)(N[5]N[5])	S(C[5]N[5]2)(CH3)	C[5](N[5]C[6a]N[5])(N[5]N[5])(SC){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]S)(N[5]N[5]){1|C<4>,2|C<3>,2|H<1>}	S(C[5]N[5]2)(CH3)	124.1850	0.000	1	124.1850	0.000	1	124.1850	0.000	1	124.1850	0.000	1	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:3:	3:3:	N[5]-3:N[5]-2:S-2:	C[5]-3:N[5]-3:C-3:	C[5]-3:N-3:	C[5](N[5]N[5]C)(N[5]C[5])(SN)	N[5](C[5]N[5]S)(N[5]C[5]C)(COO)	S(C[5]N[5]2)(NCN)	C[5](N[5]N[5]C)(N[5]C[5])(SN){3|C<3>}	N[5](C[5]N[5]S)(N[5]C[5]C)(COO){2|C<3>}	S(C[5]N[5]2)(NCN)	119.9320	0.000	1	119.9320	0.000	1	119.9320	0.000	1	119.9320	0.000	1	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:3:	3:4:	N[5]-3:N[5]-2:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:	C[5](N[5]C[6a]C[5])(N[5]C[5])(SC)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S)	S(C[5]N[5]2)(CCHH)	C[5](N[5]C[6a]C[5])(N[5]C[5])(SC){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S){1|C<4>,2|C<3>,3|H<1>}	S(C[5]N[5]2)(CCHH)	118.0520	0.789	2	118.0520	0.623	2	118.5756	0.689	5	118.5756	0.689	5	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:3:	3:4:	N[5]-3:N[5]-2:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:	C[5](N[5]C[6a]C[5])(N[5]C[5])(SC)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S)	S(C[5]N[5]2)(CH3)	C[5](N[5]C[6a]C[5])(N[5]C[5])(SC){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S){2|H<1>,3|C<3>}	S(C[5]N[5]2)(CH3)	118.9247	0.781	3	118.9247	0.609	3	118.5756	0.689	5	118.5756	0.689	5	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:4:	3:1:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:Br-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SBr)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3)	S(C[5]N[5]S[5])(Br)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SBr){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3){1|H<1>,2|C<3>}	S(C[5]N[5]S[5])(Br)	122.5895	0.670	2	122.5895	0.448	2	122.5895	0.448	2	122.4518	0.431	4	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:4:	3:1:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:I-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SI)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3)	S(C[5]N[5]S[5])(I)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SI){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CH3){1|H<1>,2|C<3>}	S(C[5]N[5]S[5])(I)	122.3140	0.877	2	122.3140	0.769	2	122.3140	0.769	2	122.4518	0.431	4	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:4:	3:3:	N[5]-3:N[5]-2:S-2:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5])(SC[6a])	N[5](C[5]C[5]2)(C[5]N[5]S)(CHHO)	S(C[6a]C[6a]2)(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5])(SC[6a]){1|C<4>}	N[5](C[5]C[5]2)(C[5]N[5]S)(CHHO){1|H<1>,2|C<4>}	S(C[6a]C[6a]2)(C[5]N[5]2)	124.4270	0.000	1	124.4270	0.000	1	124.4270	0.000	1	124.4270	0.000	1	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:4:	3:4:	N[5]-3:N[5]-2:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5])(SC)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	S(C[5]N[5]2)(CCHH)	C[5](N[5]C[5]C)(N[5]C[5])(SC){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){2|C<3>}	S(C[5]N[5]2)(CCHH)	115.6110	0.000	1	115.6110	0.000	1	117.4260	6.588	2	119.0087	10.809	3	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:4:	3:4:	N[5]-3:N[5]-2:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5])(SC)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	S(C[5]N[5]2)(CH3)	C[5](N[5]C[5]C)(N[5]C[5])(SC){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){1|C<3>}	S(C[5]N[5]2)(CH3)	119.2410	0.000	1	119.2410	0.000	1	117.4260	6.588	2	119.0087	10.809	3	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	3:3:4:	3:4:	N[5]-3:S[5]-2:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CCHH)	S(C[5]N[5]S[5])(CCHH)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)(CCHH){1|H<1>,2|C<3>}	S(C[5]N[5]S[5])(CCHH)	122.1740	0.000	1	122.1740	0.000	1	122.1740	0.000	1	119.0087	10.809	3	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	4:3:4:	3:1:	N[5]-3:S[5]-2:S-2:	C[5]-4:C[5]-3:C-4:	C[5]-3:I-1:	C[5](N[5]C[5]C)(S[5]C[5])(SI)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3)	S(C[5]N[5]S[5])(I)	C[5](N[5]C[5]C)(S[5]C[5])(SI){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3){2|H<1>}	S(C[5]N[5]S[5])(I)	121.3583	2.273	3	121.3583	5.168	3	121.3583	5.168	3	121.3583	5.168	3	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:2:2:	4:3:4:	3:4:	N[5]-3:S[5]-2:S-2:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]C)(S[5]C[5])(SC)	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3)	S(C[5]N[5]S[5])(CSiHH)	C[5](N[5]C[5]C)(S[5]C[5])(SC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]S)(CH3){2|H<1>}	S(C[5]N[5]S[5])(CSiHH)	121.1250	0.000	1	121.1250	0.000	1	121.1250	0.000	1	121.1250	0.000	1	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:2:4:	3:4:	C[5]-3:N[5]-3:S-2:	C[5]-3:N[5]-2:C-4:	C[5]-3:C-4:	C[5](C[5]O[5]N)(N[5]N[5]C)(SC)	N[5](C[5]C[5]S)(N[5]O[5])(CCCH)	S(C[5]C[5]N[5])(CH3)	C[5](C[5]O[5]N)(N[5]N[5]C)(SC)	N[5](C[5]C[5]S)(N[5]O[5])(CCCH){1|N<2>}	S(C[5]C[5]N[5])(CH3)	125.7380	0.491	4	125.7380	0.241	4	125.7380	0.241	4	125.7380	0.241	4	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:2:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:S-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(SS)	N[5](C[5]C[5]H)(C[5]N[5]S)(H)	S(C[5]N[5]2)(SC[5a])	C[5](N[5]C[5]C)(N[5]C[5]H)(SS){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(SC[5a])	125.6680	1.872	2	125.6680	3.506	2	125.6680	3.506	2	125.6680	3.506	2	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(SC[6a])	N[5](C[5]C[5]H)(C[5]N[5]S)(H)	S(C[6a]C[6a]N[6a])(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(SC[6a]){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[5]N[5]2)	125.9930	0.429	2	125.9930	0.184	2	125.9930	0.184	2	125.9930	0.184	2	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5,6]Cu)(N[5]C[5,6]H)(SC)	N[5](C[5,6]C[5,6]C[6])(C[5]N[5]S)(H)	S(C[5]N[5]2)(CC[6]HH)	C[5](N[5]C[5,6]Cu)(N[5]C[5,6]H)(SC){2|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]N[5]S)(H){1|Cu<4>,1|H<1>,2|C<3>}	S(C[5]N[5]2)(CC[6]HH)	118.7450	0.000	1	118.7450	0.000	1	118.7450	0.000	1	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H)	S(C[5]N[5]2)(CH3)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[5]N[5]2)(CH3)	128.4020	0.000	1	128.4020	0.000	1	124.6750	20.131	14	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H)	S(C[5]N[5]2)(CC[6]HH)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H){1|Cu<4>,1|H<1>,2|C<3>}	S(C[5]N[5]2)(CC[6]HH)	117.6000	0.767	2	117.6000	0.588	2	124.6750	20.131	14	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5,6a]H)2(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H)	S(C[5]N[5]2)(CCCH)	C[5](N[5]C[5,6a]H)2(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H){2|C<3>,2|H<1>}	S(C[5]N[5]2)(CCCH)	125.0995	4.788	2	125.0995	22.923	2	124.6750	20.131	14	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5,6a]H)2(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H)	S(C[5]N[5]2)(CCHH)	C[5](N[5]C[5,6a]H)2(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H){2|C<3>,2|H<1>}	S(C[5]N[5]2)(CCHH)	125.6537	4.289	6	125.6537	18.393	6	124.6750	20.131	14	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5,6a]H)2(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H)	S(C[5]N[5]2)(CC[5a]HH)	C[5](N[5]C[5,6a]H)2(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H){2|C<3>,2|H<1>}	S(C[5]N[5]2)(CC[5a]HH)	125.5175	4.542	2	125.5175	20.627	2	124.6750	20.131	14	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5,6a]Pd)(N[5]C[5,6a]H)(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H)	S(C[5]N[5]2)(CCHH)	C[5](N[5]C[5,6a]Pd)(N[5]C[5,6a]H)(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(H){1|Pd<4>,1|H<1>,2|C<3>}	S(C[5]N[5]2)(CCHH)	126.6920	0.000	1	126.6920	0.000	1	124.6750	20.131	14	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5]H)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(H)	S(C[5]N[5]2)(CCHH)	C[5](N[5]C[5]C)(N[5]C[5]H)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(CCHH)	126.8878	2.046	5	126.8878	4.186	5	126.7884	2.642	8	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:1:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5]H)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(H)	S(C[5]N[5]2)(CC[6a]HH)	C[5](N[5]C[5]C)(N[5]C[5]H)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(CC[6a]HH)	126.6227	0.900	3	126.6227	0.810	3	126.7884	2.642	8	125.1523	15.721	23	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:2:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:O-2:	C[5]-3:C-4:	C[5](N[5]C[5]O)2(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(OC)	S(C[5]N[5]2)(CH3)	C[5](N[5]C[5]O)2(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(OC){1|H<1>,1|O<2>}	S(C[5]N[5]2)(CH3)	128.0950	1.928	2	128.0950	3.716	2	128.0950	3.716	2	128.0950	3.716	2	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:3:	3:1:	N[5]-3:N[5]-3:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:	C[5](N[5]C[6a]C[5])2(SH)	N[5](C[6a]C[6a]2)(C[5]C[5]B)(C[5]N[5]S)	S(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(SH){1|B<4>,1|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]B)(C[5]N[5]S){1|H<1>,2|C<4>,3|C<3>}	S(C[5]N[5]2)(H)	125.1570	0.000	1	125.1570	0.000	1	125.9790	1.351	2	126.3687	1.536	6	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:3:	3:1:	N[5]-3:N[5]-3:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:	C[5](N[5]C[6a]C[5])2(SH)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]S)	S(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(SH){1|B<4>,1|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]S){1|B<4>,2|C<4>,3|C<3>}	S(C[5]N[5]2)(H)	126.8010	0.000	1	126.8010	0.000	1	125.9790	1.351	2	126.3687	1.536	6	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:3:	3:1:	N[5]-3:N[5]-3:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:I-1:	C[5](N[5]C[6a]C[5])2(SI)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]S)	S(C[5]N[5]2)(I)	C[5](N[5]C[6a]C[5])2(SI){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]S){1|H<1>,2|C<4>,3|C<3>}	S(C[5]N[5]2)(I)	126.5635	1.399	4	126.5635	1.957	4	126.5635	1.957	4	126.3687	1.536	6	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:3:	3:2:	N[5]-3:N[5]-3:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:S-2:	C[5](N[5]C[6a]C[5])(N[5]C[5]Co)(SS)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]S)	S(C[5]N[5]2)(SC[5])	C[5](N[5]C[6a]C[5])(N[5]C[5]Co)(SS){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]S){1|Co<4>,2|C<3>,3|H<1>}	S(C[5]N[5]2)(SC[5])	124.3605	0.325	2	124.3605	0.105	2	125.4922	1.133	6	125.4922	1.133	6	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:3:	3:2:	N[5]-3:N[5]-3:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:S-2:	C[5](N[5]C[6a]C[5])2(SS)	N[5](C[6a]C[6a]2)(C[5]C[5]B)(C[5]N[5]S)	S(C[5]N[5]2)(SC[5])	C[5](N[5]C[6a]C[5])2(SS){1|B<4>,1|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]B)(C[5]N[5]S){1|H<1>,2|C<4>,3|C<3>}	S(C[5]N[5]2)(SC[5])	126.6280	0.495	2	126.6280	0.245	2	125.4922	1.133	6	125.4922	1.133	6	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:3:	3:2:	N[5]-3:N[5]-3:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:S-2:	C[5](N[5]C[6a]C[5])2(SS)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]S)	S(C[5]N[5]2)(SC[5])	C[5](N[5]C[6a]C[5])2(SS){1|B<4>,1|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]S){1|B<4>,2|C<4>,3|C<3>}	S(C[5]N[5]2)(SC[5])	125.4880	0.419	2	125.4880	0.175	2	125.4922	1.133	6	125.4922	1.133	6	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:3:	3:4:	N[5]-3:C[5]-3:S-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]Cl)(SC)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]S)	S(C[5]C[5]N[5])(CH3)	C[5](N[5]C[6a]C[5])(C[5]C[5]Cl)(SC){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]S){1|Cl<1>,1|O<1>,2|C<3>,2|H<1>}	S(C[5]C[5]N[5])(CH3)	115.4140	0.000	1	115.4140	0.000	1	115.4140	0.000	1	115.4140	0.000	1	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:1:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:I-1:	C[5](N[5]C[5,6a]C)2(SI)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(I)	C[5](N[5]C[5,6a]C)2(SI){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CH3){1|C<4>,1|H<1>,2|C<3>}	S(C[5]N[5]2)(I)	125.7775	1.025	2	125.7775	1.050	2	125.7775	1.050	2	125.7775	1.050	2	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:2:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:S-2:	C[5](C[5]N[5]H)(N[5]C[5]C)(SS)	N[5](C[5]C[5]S)(C[5]N[5]S)(CCCH)	S(C[5]C[5]N[5])(SC[5])	C[5](C[5]N[5]H)(N[5]C[5]C)(SS){1|C<4>,1|S<1>}	N[5](C[5]C[5]S)(C[5]N[5]S)(CCCH){1|C<4>,1|H<1>}	S(C[5]C[5]N[5])(SC[5])	126.8790	0.000	1	126.8790	0.000	1	126.8790	0.000	1	126.0559	1.862	13	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:P-2:	C[5](N[5]C[5]C)2(SP)	N[5](C[5]C[5]C)(C[5]N[5]S)(CCCH)	S(C[5]N[5]2)(PN)	C[5](N[5]C[5]C)2(SP){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]S)(CCCH){2|C<4>}	S(C[5]N[5]2)(PN)	126.1340	0.742	2	126.1340	0.551	2	126.1340	0.551	2	126.0559	1.862	13	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:S-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(SS)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(SC[5a])	C[5](N[5]C[5]C)(N[5]C[5]H)(SS){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){2|H<1>}	S(C[5]N[5]2)(SC[5a])	126.5605	0.056	2	126.5605	0.003	2	125.9580	2.334	10	126.0559	1.862	13	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:S-2:	C[5](N[5]C[5]C)2(SS)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(SC[5])	C[5](N[5]C[5]C)2(SS){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|C<4>,1|H<1>}	S(C[5]N[5]2)(SC[5])	126.1415	0.665	4	126.1415	0.442	4	125.9580	2.334	10	126.0559	1.862	13	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:S-2:	C[5](N[5]C[5]Cu)(N[5]C[5]C)(SS)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(SC[5])	C[5](N[5]C[5]Cu)(N[5]C[5]C)(SS){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|Cu<3>,1|H<1>}	S(C[5]N[5]2)(SC[5])	125.6235	0.453	2	125.6235	0.205	2	125.9580	2.334	10	126.0559	1.862	13	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:S-2:	C[5](N[5]C[5]Zn)(N[5]C[5]C)(SS)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(SC[5])	C[5](N[5]C[5]Zn)(N[5]C[5]C)(SS){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|Zn<4>,1|H<1>}	S(C[5]N[5]2)(SC[5])	125.3230	4.193	2	125.3230	17.582	2	125.9580	2.334	10	126.0559	1.862	13	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:	C[5](C[5]N[5]H)(N[5]C[5]C)(SC[6a])	N[5](C[5]N[5]Ir)(C[5]C[5]S)(CH3)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]N[5]H)(N[5]C[5]C)(SC[6a]){1|Ir<6>,1|C<4>}	N[5](C[5]N[5]Ir)(C[5]C[5]S)(CH3){1|C<4>,1|H<1>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	124.7800	0.000	1	124.7800	0.000	1	124.6949	0.494	8	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:	C[5](C[5]N[5]Pd)(N[5]C[5]C)(SC[6a])	N[5](C[5]C[5]S)(C[5]N[5]H)(CH3)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]N[5]Pd)(N[5]C[5]C)(SC[6a]){1|C<4>,1|H<1>}	N[5](C[5]C[5]S)(C[5]N[5]H)(CH3){1|Pd<4>,1|C<4>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	123.6200	0.000	1	123.6200	0.000	1	124.6949	0.494	8	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a])	N[5](C[5]C[5]S)(C[5]N[5]S)(CH3)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a]){1|C<4>,1|S<1>}	N[5](C[5]C[5]S)(C[5]N[5]S)(CH3){1|C<4>,1|S<2>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	124.9755	0.705	2	124.9755	0.497	2	124.6949	0.494	8	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a])	N[5](C[5]N[5]Mo)(C[5]C[5]S)(CH3)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a]){1|Mo<6>,1|C<4>}	N[5](C[5]N[5]Mo)(C[5]C[5]S)(CH3){1|C<4>,1|S<2>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	125.3755	0.043	2	125.3755	0.002	2	124.6949	0.494	8	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a])	N[5](C[5]N[5]Pd)(C[5]C[5]S)(CH3)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]N[5]S)(N[5]C[5]C)(SC[6a]){1|Pd<4>,1|C<4>}	N[5](C[5]N[5]Pd)(C[5]C[5]S)(CH3){1|C<4>,1|S<2>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	124.2285	0.524	2	124.2285	0.275	2	124.6949	0.494	8	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-3:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(GaIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaIS)	126.3160	0.000	1	126.3160	0.000	1	126.3160	0.000	1	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:	C[5](N[5]C[5]Zn)(N[5]C[5]C)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CSS)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|Zn<4>,1|H<1>}	S(C[5]N[5]2)(CSS)	122.3708	0.613	24	122.3708	0.376	24	122.3708	0.376	24	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)2(SC[5])	N[5](C[5]C[5]H)(C[5]N[5]S)(CCHH)	S(C[5]N[5]2)2	C[5](N[5]C[5]C)2(SC[5]){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CCHH){1|C<4>,1|H<1>}	S(C[5]N[5]2)2	125.0905	4.557	2	125.0905	20.769	2	126.0207	14.450	4	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)2(SC[5])	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)2	C[5](N[5]C[5]C)2(SC[5]){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|C<4>,1|H<1>}	S(C[5]N[5]2)2	126.9510	4.373	2	126.9510	19.121	2	126.0207	14.450	4	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-3:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaIS)	124.9460	0.000	1	124.9460	0.000	1	124.9460	0.000	1	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(SC[6a])	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[6a]C[6a]N[6a])(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(SC[6a]){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){2|H<1>}	S(C[6a]C[6a]N[6a])(C[5]N[5]2)	125.3555	1.525	2	125.3555	2.326	2	126.2775	1.914	4	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:	C[5](N[5]C[5]C)2(SC[6a])	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[6a]C[6a]2)(C[5]N[5]2)	C[5](N[5]C[5]C)2(SC[6a]){1|H<1>,1|I<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|C<4>,1|I<1>}	S(C[6a]C[6a]2)(C[5]N[5]2)	127.2830	0.000	1	127.2830	0.000	1	126.2775	1.914	4	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:	C[5](N[5]C[5]C)2(SC[6a])	N[5](C[5]C[5]I)(C[5]N[5]S)(CH3)	S(C[6a]C[6a]2)(C[5]N[5]2)	C[5](N[5]C[5]C)2(SC[6a]){1|H<1>,1|I<1>}	N[5](C[5]C[5]I)(C[5]N[5]S)(CH3){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[5]N[5]2)	127.1160	0.000	1	127.1160	0.000	1	126.2775	1.914	4	123.6884	4.098	42	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](C[5]S[5]S)(N[5]C[5]C)(SC)	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH)	S(C[5]C[5]N[5])(CCHH)	C[5](C[5]S[5]S)(N[5]C[5]C)(SC){1|C<3>}	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH){1|S<2>}	S(C[5]C[5]N[5])(CCHH)	122.3890	0.000	1	122.3890	0.000	1	122.2720	0.311	4	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](C[5]S[5]S)(N[5]C[5]C)(SC)	N[5](C[5]C[5]S)(C[5]S[5]S)(CCHH)	S(C[5]C[5]N[5])(CCHH)	C[5](C[5]S[5]S)(N[5]C[5]C)(SC){1|S<1>}	N[5](C[5]C[5]S)(C[5]S[5]S)(CCHH){1|S<2>}	S(C[5]C[5]N[5])(CCHH)	121.7020	0.000	1	121.7020	0.000	1	122.2720	0.311	4	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	C[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](C[5]S[5]S)(N[5]C[5]C)(SC)	N[5](C[5]C[5]S)(C[5]S[5]S)(CC[6a]CH)	S(C[5]C[5]N[5])(CCHH)	C[5](C[5]S[5]S)(N[5]C[5]C)(SC){1|S<1>}	N[5](C[5]C[5]S)(C[5]S[5]S)(CC[6a]CH){1|S<2>}	S(C[5]C[5]N[5])(CCHH)	122.4985	0.702	2	122.4985	0.493	2	122.2720	0.311	4	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CCHH)	S(C[5]N[5]2)(CH3)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CCHH){2|C<3>,2|H<1>}	S(C[5]N[5]2)(CH3)	122.1790	0.000	1	122.1790	0.000	1	123.0504	1.576	5	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5,6a]Re)(N[5]C[5,6a]C)(SC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CC[6a]HH)	S(C[5]N[5]2)(CH3)	C[5](N[5]C[5,6a]Re)(N[5]C[5,6a]C)(SC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CC[6a]HH){1|Re<6>,1|H<1>,2|C<3>}	S(C[5]N[5]2)(CH3)	123.2682	1.336	4	123.2682	1.785	4	123.0504	1.576	5	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:C-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(CHHS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(CHHS)	126.3850	0.899	2	126.3850	0.809	2	126.8922	0.617	4	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:C-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(CHHS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(CHHS)	127.3995	0.107	2	127.3995	0.011	2	126.8922	0.617	4	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(GaBSS)	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SGa){2|H<1>,3|C<4>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaBSS)	125.2220	0.710	3	125.2220	0.504	3	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(GaISS)	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SGa){2|H<1>,3|C<4>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaISS)	125.2063	0.704	3	125.2063	0.496	3	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(GaBSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaBSS)	125.7280	0.000	1	125.7280	0.000	1	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(GaClSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaClSS)	125.6819	0.344	9	125.6819	0.118	9	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(GaGaSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaGaSS)	125.3884	0.334	7	125.3884	0.112	7	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(GaS3)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaS3)	125.8760	0.262	3	125.8760	0.069	3	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(GaBr2S)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaBr2S)	124.5685	0.189	2	124.5685	0.036	2	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(GaCl2S)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaCl2S)	124.5730	0.076	2	124.5730	0.006	2	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(GaGaIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaGaIS)	126.4533	1.418	3	126.4533	2.010	3	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(GaIIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(GaIIS)	126.2340	1.921	2	126.2340	3.688	2	125.5317	0.590	35	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:In-4:	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(InBSS)	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SIn){2|H<1>,3|C<4>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(InBSS)	125.2467	0.397	3	125.2467	0.158	3	125.9950	0.817	8	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:In-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(InBSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(InBSS)	125.9427	0.514	3	125.9427	0.264	3	125.9950	0.817	8	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:In-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(InBr2S)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(InBr2S)	126.8050	0.000	1	126.8050	0.000	1	125.9950	0.817	8	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:In-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(InIIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(InIIS)	127.5870	0.000	1	127.5870	0.000	1	125.9950	0.817	8	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CHHS)	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(SC){1|N<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(CHHS)	121.6200	0.000	1	121.6200	0.000	1	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CHHS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(CHHS)	124.3107	0.479	4	124.3107	0.229	4	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5]H)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CCHH)	C[5](N[5]C[5]C)(N[5]C[5]H)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){2|H<1>}	S(C[5]N[5]2)(CCHH)	125.7126	2.319	5	125.7126	5.376	5	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5]H)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CC[6a]HH)	C[5](N[5]C[5]C)(N[5]C[5]H)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){2|H<1>}	S(C[5]N[5]2)(CC[6a]HH)	121.7060	1.243	3	121.7060	1.545	3	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]C)2(SC)	N[5](C[5]C[5]C)(C[5]N[5]S)(CCCH)	S(C[5]N[5]2)(CF3)	C[5](N[5]C[5]C)2(SC){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]S)(CCCH){2|C<4>}	S(C[5]N[5]2)(CF3)	125.5810	0.076	2	125.5810	0.006	2	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]C)2(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CCHH)	S(C[5]N[5]2)(CCHH)	C[5](N[5]C[5]C)2(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CCHH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(CCHH)	126.0770	0.000	1	126.0770	0.000	1	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]C)2(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CCHH)	C[5](N[5]C[5]C)2(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|C<4>,1|H<1>}	S(C[5]N[5]2)(CCHH)	126.1740	0.000	1	126.1740	0.000	1	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]Cu)(N[5]C[5]C)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CC[6a]HH)	C[5](N[5]C[5]Cu)(N[5]C[5]C)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|Cu<3>,1|H<1>}	S(C[5]N[5]2)(CC[6a]HH)	123.2304	0.724	5	123.2304	0.524	5	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]Re)(N[5]C[5]C)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CHHS)	C[5](N[5]C[5]Re)(N[5]C[5]C)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|Re<6>,1|H<1>}	S(C[5]N[5]2)(CHHS)	123.2005	1.252	2	123.2005	1.568	2	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5]Zn)(N[5]C[5]C)(SC)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(CH3)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(SC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|Zn<4>,1|H<1>}	S(C[5]N[5]2)(CH3)	124.7485	0.043	2	124.7485	0.002	2	124.1541	3.370	26	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaBSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaBSS)	126.1150	0.000	1	126.1150	0.000	1	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaBr2S)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaBr2S)	126.2485	0.141	2	126.2485	0.020	2	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaCl2S)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaCl2S)	126.2680	0.132	2	126.2680	0.017	2	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaClSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaClSS)	125.5947	0.306	9	125.5947	0.094	9	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaGaIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaGaIS)	127.1670	1.351	2	127.1670	1.824	2	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaGaSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaGaSS)	125.6239	0.486	7	125.6239	0.236	7	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaIIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaIIS)	126.0600	0.000	1	126.0600	0.000	1	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(GaS3)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaS3)	125.5697	0.145	3	125.5697	0.021	3	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(GaGaIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaGaIS)	123.5370	0.000	1	123.5370	0.000	1	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Ga-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(GaIIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SGa){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(GaIIS)	123.5740	0.000	1	123.5740	0.000	1	125.6924	0.690	29	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:In-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(InBSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(InBSS)	125.7577	0.246	3	125.7577	0.061	3	124.9134	1.391	5	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:In-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(InBr2S)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(InBr2S)	123.8660	0.000	1	123.8660	0.000	1	124.9134	1.391	5	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:In-4:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(InIIS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(InIIS)	123.4280	0.000	1	123.4280	0.000	1	124.9134	1.391	5	125.0960	2.229	116	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:5:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:In-5:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(InClS3)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(InClS3)	125.8825	0.271	2	125.8825	0.073	2	125.6174	0.231	10	125.8393	0.238	20	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:5:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:In-5:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(InClS3)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(InClS3)	125.4723	0.443	4	125.4723	0.196	4	125.6174	0.231	10	125.8393	0.238	20	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:5:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:In-5:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(C[5]N[5]2)(InIS3)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(C[5]N[5]2)(InIS3)	125.6300	0.631	4	125.6300	0.398	4	125.6174	0.231	10	125.8393	0.238	20	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:5:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:In-5:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(InClS3)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(InClS3)	125.9893	0.468	6	125.9893	0.219	6	126.0612	0.161	10	125.8393	0.238	20	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:5:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:In-5:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(InIS3)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(InIS3)	126.1690	0.302	4	126.1690	0.091	4	126.0612	0.161	10	125.8393	0.238	20	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:6:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:In-6:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(InS5)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(InS5)	125.2180	0.933	3	125.2180	0.871	3	125.2180	0.871	3	125.9500	5.420	12	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:6:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	C[5]-3:Nb-6:	C[5](N[5]C[5]B)(N[5]C[5]C)(SNb)	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H)	S(C[5]N[5]2)(NbCl2NSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SNb){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]2H){1|C<4>,1|H<1>}	S(C[5]N[5]2)(NbCl2NSS)	128.6697	1.193	3	128.6697	1.423	3	128.6697	1.423	3	125.9500	5.420	12	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:6:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:In-6:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(C[5]N[5]2)(InS5)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(InS5)	126.8797	0.920	3	126.8797	0.846	3	126.8797	0.846	3	125.9500	5.420	12	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	3:6:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Nb-6:	C[5](N[5]C[5]B)(N[5]C[5]C)(SNb)	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3)	S(C[5]N[5]2)(NbCl2NSS)	C[5](N[5]C[5]B)(N[5]C[5]C)(SNb){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CH3){1|B<4>,1|H<1>}	S(C[5]N[5]2)(NbCl2NSS)	123.0327	0.841	3	123.0327	0.707	3	123.0327	0.707	3	125.9500	5.420	12	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	5:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:B-4:	In[4]-5:C[5]-3:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn[4])	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH)	S(In[4]N[4,5]S[4]ClS)(C[5]N[5]2)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn[4]){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(BN[5]HH){1|C<4>,1|H<1>}	S(In[4]N[4,5]S[4]ClS)(C[5]N[5]2)	126.1082	1.286	4	126.1082	1.654	4	126.1082	1.654	4	125.8400	1.639	8	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:3:4:	5:3:	N[5]-3:N[5]-3:S-2:	C[5]-3:C[5]-3:C-4:	In[4]-5:C[5]-3:	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn[4])	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3)	S(In[4]N[4,5]S[4]ClS)(C[5]N[5]2)	C[5](N[5]C[5]B)(N[5]C[5]C)(SIn[4]){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC3){1|B<4>,1|H<1>}	S(In[4]N[4,5]S[4]ClS)(C[5]N[5]2)	125.5718	1.407	4	125.5718	1.979	4	125.5718	1.979	4	125.8400	1.639	8	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	3:4:3:	3:1:	N[5]-3:N[5]-3:S-2:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:H-1:	C[5](N[5]C[6a]C[5])2(SH)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]S)	S(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(SH){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]S){2|C<4>,2|H<1>,3|C<3>}	S(C[5]N[5]2)(H)	123.3480	3.664	4	123.3480	13.422	4	123.3480	13.422	4	123.3480	13.422	4	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	4:3:3:	3:4:	N[5]-3:C[5]-3:S-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:C-4:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]N)(SC)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]S)	S(C[5]C[5]N[5])(CH3)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]N)(SC){2|O<2>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]S){1|N<3>,1|O<2>,2|H<1>,5|C<3>}	S(C[5]C[5]N[5])(CH3)	125.8510	0.000	1	125.8510	0.000	1	125.8510	0.000	1	125.6847	16.006	15	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	4:3:3:	3:4:	N[5]-3:N[5]-3:S-2:	B[6,6]-4:C[5]-3:C[5]-3:	C[5]-3:C-4:	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(SC)	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]S)	S(C[5]N[5]2)(CHHS)	C[5](N[5]B[6,6]C[5])(N[5]C[5]C)(SC){1|N<3>,2|C<4>,2|H<1>}	N[5](B[6,6]C[6,6]2N[5])(C[5]C[5]H)(C[5]N[5]S){2|C<3>,3|H<1>,5|C<4>}	S(C[5]N[5]2)(CHHS)	128.7390	0.000	1	128.7390	0.000	1	128.7390	0.000	1	125.6847	16.006	15	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	4:3:3:	3:4:	N[5]-3:N[5]-3:S-2:	C[3x6]-4:C[5]-3:C[5]-3:	C[5]-3:Ga-4:	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SGa)	N[5](C[3x6]C[6,6]3)(C[5]C[5]H)(C[5]N[5]S)	S(C[5]N[5]2)(GaBSS)	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SGa){2|H<1>,3|C<4>}	N[5](C[3x6]C[6,6]3)(C[5]C[5]H)(C[5]N[5]S){1|B<4>,3|C<4>,7|H<1>}	S(C[5]N[5]2)(GaBSS)	126.5390	0.707	3	126.5390	0.499	3	126.1662	0.541	6	125.6847	16.006	15	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	4:3:3:	3:4:	N[5]-3:N[5]-3:S-2:	C[3x6]-4:C[5]-3:C[5]-3:	C[5]-3:Ga-4:	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SGa)	N[5](C[3x6]C[6,6]3)(C[5]C[5]H)(C[5]N[5]S)	S(C[5]N[5]2)(GaISS)	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SGa){2|H<1>,3|C<4>}	N[5](C[3x6]C[6,6]3)(C[5]C[5]H)(C[5]N[5]S){1|B<4>,3|C<4>,7|H<1>}	S(C[5]N[5]2)(GaISS)	125.7933	0.661	3	125.7933	0.437	3	126.1662	0.541	6	125.6847	16.006	15	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	4:3:3:	3:4:	N[5]-3:N[5]-3:S-2:	C[3x6]-4:C[5]-3:C[5]-3:	C[5]-3:In-4:	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SIn)	N[5](C[3x6]C[6,6]3)(C[5]C[5]H)(C[5]N[5]S)	S(C[5]N[5]2)(InBSS)	C[5](N[5]C[3x6]C[5])(N[5]C[5]B)(SIn){2|H<1>,3|C<4>}	N[5](C[3x6]C[6,6]3)(C[5]C[5]H)(C[5]N[5]S){1|B<4>,3|C<4>,7|H<1>}	S(C[5]N[5]2)(InBSS)	126.2960	0.363	3	126.2960	0.132	3	126.2960	0.132	3	125.6847	16.006	15	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP2	C[5]	N[5]	S	3:3:2:	4:3:3:	3:4:	N[5]-3:N[5]-3:S-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:C-4:	C[5](N[5]C[5,5]C[6a])2(SC)	N[5](C[5,5]C[5,5]O[5]H)(C[6a]C[6a]2)(C[5]N[5]S)	S(C[5]N[5]2)(CH3)	C[5](N[5]C[5,5]C[6a])2(SC){2|H<1>,2|O<2>,4|C<3>}	N[5](C[5,5]C[5,5]O[5]H)(C[6a]C[6a]2)(C[5]N[5]S){1|B<4>,1|H<1>,1|O<2>,2|C<4>,3|C<3>}	S(C[5]N[5]2)(CH3)	123.6990	8.031	4	123.6990	64.492	4	123.6990	64.492	4	125.6847	16.006	15	124.7734	6.356	305	124.7734	6.356	305
818	542	909	0:SP2_SP2_SP3	C[5]	N[5]	S	3:3:2:	4:3:3:	3:4:	N[5]-3:C[5]-3:S-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:C-4:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]N)(SC)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]S)	S(C[5]C[5]N[5])(CH3)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]N)(SC){2|O<2>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]S){1|N<3>,1|O<2>,2|H<1>,5|C<3>}	S(C[5]C[5]N[5])(CH3)	126.1480	0.000	1	126.1480	0.000	1	126.1480	0.000	1	126.1480	0.000	1	126.1480	0.000	1	126.1480	0.000	1
818	542	911	0:SP2_SP2_SPD6	C[5]	N[5]	Si	3:3:6:	3:3:3:	3:3:1:1:1:1:	N[5]-3:N[5]-3:Si-6:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:Cl-1:Cl-1:H-1:H-1:	C[5](N[5]C[6a]C[5])2(SiC[5]Cl2HH)	N[5](C[6a]C[6a]2)(C[5]N[5]Si)(C[5]C[5]H)	Si(C[5]N[5]2)2(Cl)2(H)2	C[5](N[5]C[6a]C[5])2(SiC[5]Cl2HH){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Si)(C[5]C[5]H){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]N[5]2)2(Cl)2(H)2	127.7375	0.710	4	127.7375	0.504	4	127.7375	0.504	4	127.7375	0.504	4	127.7375	0.504	4	127.7375	0.504	4
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:2:1:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-2:H-1:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]H)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5])(H)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]H)(N[6]C[6]){1|Ru<9>,1|H<1>,1|N<3>,1|S<2>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5])(H){1|Ru<9>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|C<2>,1|C<3>,1|N<3>,2|H<1>}	130.5170	0.000	1	130.5170	0.000	1	130.5170	0.000	1	130.5170	0.000	1	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:1:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-1:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(C)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Cu<5>,1|H<1>,1|O<2>,2|N<3>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(C){1|Cu<5>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N){1|C<1>,1|H<1>,1|N<3>,2|C<3>}	125.1060	0.000	1	125.1060	0.000	1	125.1060	0.000	1	126.3820	5.900	6	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:1:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:H-1:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]H)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(H)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]H)(N[6]C[6]){1|Fe<6>,1|N<3>,1|S<2>,2|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(H){1|Fe<6>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|N<3>,2|C<3>,2|H<1>}	129.3940	0.000	1	129.3940	0.000	1	128.9975	0.314	2	126.3820	5.900	6	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:1:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:H-1:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]H)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(H)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]S)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]H)(N[6]C[6]){1|Sn<5>,1|H<1>,1|N<3>,2|S<2>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(H){1|Sn<5>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]S){1|Sn<5>,1|H<1>,1|N<3>,2|C<3>}	128.6010	0.000	1	128.6010	0.000	1	128.9975	0.314	2	126.3820	5.900	6	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:1:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:H-1:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]H)(N[6]C[6])	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]N)(H)	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]H)(N[6]C[6]){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]N)(H){1|O<2>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H){1|C<4>,2|C<3>,2|H<1>}	126.3030	0.000	1	126.3030	0.000	1	126.3030	0.000	1	126.3820	5.900	6	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:1:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:H-1:	C[5,6]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(N[5]C[5,6a]H)(N[6]C[5,6])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(H)	N[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]N[5])	C[5,6](N[5,6]C[5,6a]B[6])(N[5]C[5,6a]H)(N[6]C[5,6]){1|N<3>,2|F<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(H){1|B<4>,1|H<1>,3|C<3>}	N[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]N[5]){1|B<4>,1|H<1>,5|C<3>}	122.6610	0.000	1	122.6610	0.000	1	122.6610	0.000	1	126.3820	5.900	6	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:1:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:H-1:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)(N[6]C[6])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(H)	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)(N[6]C[6]){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(H){1|C<4>,1|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	126.2270	0.000	1	126.2270	0.000	1	126.2270	0.000	1	126.3820	5.900	6	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6a]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6,6]C[5])(N[5]C[6a]N[5])(N[6]C[6])	N[5](C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[5,6,6]O)	C[5,6](N[5,6]C[5,6,6]C[5])(N[5]C[6a]N[5])(N[6]C[6]){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[5,6,6]O){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	124.8725	0.868	2	124.8725	0.753	2	124.8725	0.753	2	124.8725	0.753	2	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:3:	3:3:	C[5,6,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C[6a]-3:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5,6,6]C[5,6]N[6,6])(N[5]C[6a]C[5])(N[6]C[6,6a])	N[5](C[5,6]C[5,6,6]N[6])(C[5]C[5,6]O)(C[6a]C[6a]2)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6,6]N[5])	C[5,6](C[5,6,6]C[5,6]N[6,6])(N[5]C[6a]C[5])(N[6]C[6,6a]){1|O<1>,6|C<3>}	N[5](C[5,6]C[5,6,6]N[6])(C[5]C[5,6]O)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6,6]N[5]){1|H<1>,1|N<3>,5|C<3>}	128.5500	0.364	3	128.5500	0.133	3	128.5500	0.133	3	128.5500	0.133	3	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:3:	4:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6a]-3:C[5]-3:	Si[5,6]-4:C[5,6]-3:	C[5,6](N[5,6]C[6,6]C[5])(N[5]C[6a]C[5])(N[6]Si[5,6])	N[5](C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(C[5]C[5]H)	N[6](Si[5,6]C[5,6,6]O[5]N)(C[5,6]N[5,6]N[5])	C[5,6](N[5,6]C[6,6]C[5])(N[5]C[6a]C[5])(N[6]Si[5,6]){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(C[5]C[5]H){1|Si<4>,1|H<1>,2|C<4>,3|C<3>}	N[6](Si[5,6]C[5,6,6]O[5]N)(C[5,6]N[5,6]N[5]){1|Si<4>,2|C<4>,4|C<3>}	125.0630	0.000	1	125.0630	0.000	1	125.0630	0.000	1	125.0630	0.000	1	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CCHH)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Cu<4>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CCHH){1|Cu<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	126.4135	0.655	2	126.4293	0.216	3	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CCHH)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Pt<4>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CCHH){1|Pt<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|Pt<4>,1|C<4>,1|N<3>,2|C<3>}	126.4610	0.000	1	126.4293	0.216	3	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CCHH)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Pt<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CCHH){1|Pt<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N){1|C<4>,1|N<3>,2|C<3>}	125.6850	0.000	1	125.2283	0.158	3	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CCHH)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Ru<9>,1|H<1>,1|O<1>,2|N<2>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CCHH){1|Ru<9>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N){1|C<4>,1|N<3>,2|C<3>}	125.0000	0.051	2	125.2283	0.158	3	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CC[6a]HH)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Cd<4>,1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CC[6a]HH){1|Cd<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	126.8143	0.907	4	125.6040	2.074	8	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CC[6a]HH)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Cd<6>,1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CC[6a]HH){1|Cd<6>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	124.3937	0.332	4	125.6040	2.074	8	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CH3)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Pd<4>,1|C<3>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CH3){1|Pd<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|Pd<4>,1|C<4>,1|N<3>,2|C<3>}	128.1820	0.000	1	128.1841	3.925	11	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CH3)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Pt<4>,1|N<3>,1|O<2>,2|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CH3){1|Pt<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	125.9338	1.105	4	128.1841	3.925	11	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CH3)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]){1|Pt<6>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6])(C[5]N[5]H)(CH3){1|Pt<6>,2|C<3>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H){1|Pt<6>,1|C<4>,1|N<3>,2|C<3>}	129.6847	0.604	6	128.1841	3.925	11	126.7932	3.952	25	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C-4:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(N[6]C[6])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(CCHH)	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]N)	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(N[6]C[6]){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(CCHH){1|C<4>,1|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]N){2|C<3>,2|C<4>}	122.3300	0.000	1	122.3300	0.000	1	122.3300	0.000	1	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]S[6])(N[5]C[5,6a]C)(N[6]C[6,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(CCHH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]N[5])	C[5,6](N[5,6]C[5,6a]S[6])(N[5]C[5,6a]C)(N[6]C[6,6a]){2|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(CCHH){1|H<1>,1|S<4>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]N[5]){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	124.9955	0.057	2	124.9955	0.003	2	124.9955	0.003	2	126.5054	4.404	28	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:3:4:	3:4:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C-4:	C[5,6]-3:S[6]-4:	C[5,6](N[5,6]C[5,6a]C[6,6a])(N[5]C[5,6a]C)(N[6]S[6])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(CCHH)	N[6](C[5,6]N[5,6]N[5])(S[6]C[6,6a]OO)	C[5,6](N[5,6]C[5,6a]C[6,6a])(N[5]C[5,6a]C)(N[6]S[6]){2|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])(CCHH){1|H<1>,1|S<4>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(S[6]C[6,6a]OO){1|C<4>,4|C<3>}	123.1780	0.000	1	123.1780	0.000	1	123.1780	0.000	1	123.1780	0.000	1	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:4:1:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]H)(N[6]C[6])	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(H)	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]S)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]H)(N[6]C[6]){1|S<2>,2|S<1>,4|H<1>}	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(H){2|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]S){1|C<3>,1|H<1>,2|C<4>}	123.2160	0.000	2	123.2160	0.000	2	123.2160	0.000	2	123.2160	0.000	2	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:4:3:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]2)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]O[5]H)(C[5]N[5]H)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]2)(N[6]C[6]){1|Co<6>,1|C<4>,1|O<2>,1|S<2>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]O[5]H)(C[5]N[5]H){1|Co<6>,2|C<3>,2|C<4>,2|H<1>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	128.4993	0.399	6	128.4980	0.114	8	128.4980	0.114	8	127.9898	1.236	10	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:4:3:	3:3:	C[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]2)(N[6]C[6])	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]O[5]H)(C[5]N[5]H)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]2)(N[6]C[6]){1|Pt<4>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]O[5]H)(C[5]N[5]H){1|Pt<4>,2|C<3>,2|C<4>,2|H<1>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]N){1|C<4>,1|N<3>,2|C<3>}	128.4940	0.000	2	128.4980	0.114	8	128.4980	0.114	8	127.9898	1.236	10	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:4:3:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:C-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CNS)	N[6](C[5,6]N[5,6]N[5])(C[6]N[6]N)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]C[6]){1|N<2>,1|N<3>,1|S<1>,4|H<1>}	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CNS){2|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]N[6]N){2|C<4>,3|C<3>}	125.9570	0.000	2	125.9570	0.000	2	125.9570	0.000	2	127.9898	1.236	10	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:2:	3:4:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:C-4:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6,6]C[5])(N[5]C[5]C)(N[6]C[6])	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CH3)	N[6](C[5,6]N[5,6]N[5])(C[6]N[5a]N[6])	C[5,6](N[5,6]C[6,6]C[5])(N[5]C[5]C)(N[6]C[6]){1|N<2>,1|N<3>,2|C<3>,4|H<1>}	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CH3){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]N[5a]N[6]){2|C<3>,4|C<4>}	124.7570	0.000	1	124.7570	0.000	1	124.7570	0.000	1	124.7570	0.000	1	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:2:	3:3:3:	3:3:	C[5,5,6]-4:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C-3:	C[5,6]-3:N[6]-3:	C[5,6](C[5,5,6]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(N[6]N[6])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]N[6])(CCO)	N[6](C[5,6]C[5,5,6]N[5])(N[6]C[6]C)	C[5,6](C[5,5,6]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(N[6]N[6]){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]N[6])(CCO){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[6](C[5,6]C[5,5,6]N[5])(N[6]C[6]C){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	124.0810	0.000	1	124.0810	0.000	1	124.0810	0.000	1	124.0810	0.000	1	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:2:	3:3:4:	3:3:	C[5,6]-4:N[5]-3:N[6]-2:	C[5,6]-3:C[6a]-3:C[5]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5,6]C[5]C[6]O)(N[5]C[6a]C[5])(N[6]C[6,6a])	N[5](C[5,6]C[5,6]N[6])(C[6a]C[6a]2)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5])	C[5,6](C[5,6]C[5]C[6]O)(N[5]C[6a]C[5])(N[6]C[6,6a]){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[6a]C[6a]2)(C[5]C[5]HH){1|O<2>,4|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	126.9250	0.281	2	126.9250	0.079	2	126.9250	0.079	2	126.2293	1.491	3	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:2:	3:3:4:	3:3:	C[5,6]-4:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]C)(N[6]C[6,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6])(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5])	C[5,6](C[5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6])(CH3){1|H<1>,2|C<4>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]){1|H<1>,3|C<4>,4|C<3>}	124.8380	0.000	1	124.8380	0.000	1	124.8380	0.000	1	126.2293	1.491	3	126.5839	4.538	59	126.5839	4.538	59
818	542	914	0:SP2_SP2_SP3	C[5,6]	N[5]	N[6]	3:3:2:	3:4:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:C-4:	C[5,6]-3:N[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]N[6])	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CC[6a]HH)	N[6](C[5,6]N[5,6]N[5])(N[6]C[6]H)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]N[6]){1|C<3>,7|H<1>}	N[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CC[6a]HH){1|C<4>,1|N<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(N[6]C[6]H){1|O<1>,4|C<4>}	123.5120	0.000	1	123.5120	0.000	1	123.5120	0.000	1	123.5120	0.000	1	123.5120	0.000	1	123.5120	0.000	1
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6,6]	N[6]	3:2:4:	4:3:3:	3:3:	N[5,6,6]-3:N[6]-2:C[5]-4:	B[3x6]-4:C[5,6]-3:C[5,6]-3:	C[5a,6]-3:C[5,6]-3:	C[5,6](N[5,6,6]B[3x6]C[5,6])(N[6]C[5a,6])(C[5]C[5]CC)	N[5,6,6](B[3x6]N[5a,6,6]2Cl)(C[5,6]C[5]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5,6]N[5,6,6]C[5])	C[5,6](N[5,6,6]B[3x6]C[5,6])(N[6]C[5a,6])(C[5]C[5]CC){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|N<3>}	N[5,6,6](B[3x6]N[5a,6,6]2Cl)(C[5,6]C[5]N[6])2{4|C<3>,4|C<4>}	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>}	123.3340	0.000	1	123.3340	0.000	1	123.3340	0.000	1	123.3340	0.000	1	123.3340	0.000	1	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:2:2:	3:2:	N[5,6]-3:C[5]-2:N[6]-2:	C[5,6]-3:C[5]-2:C[6]-2:	C[5,6]-3:C[6]-2:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5])(N[6]C[6])	N[5,6](C[5,6]C[5]N[6])(C[5]C[5])(C[6]C[6])	N[6](C[5,6]N[5,6]C[5])(C[6]C[6])	C[5,6](N[5,6]C[5]C[6])(C[5]C[5])(N[6]C[6]){1|C<2>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5])(C[6]C[6]){1|C<2>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]){3|C<2>}	121.2930	0.000	1	121.2930	0.000	1	121.2930	0.000	1	121.2930	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-2:N[6]-2:	C[5,6]-3:C[5]-3:N[6]-2:	C[5,6]-3:N[6]-3:	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(N[6]N[6])	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6])	N[6](C[5,6]N[5,6]N[5])(N[6]C[6]O)	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(N[6]N[6]){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6]){1|H<1>,2|N<3>}	N[6](C[5,6]N[5,6]N[5])(N[6]C[6]O){1|C<3>,1|N<2>,2|N<3>}	122.3270	0.000	1	122.3570	0.002	2	122.3570	0.002	2	121.7382	1.601	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-2:N[6]-2:	C[5,6]-3:C[5]-3:N[6]-2:	C[5,6]-3:N[6]-3:	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(N[6]N[6])	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6])	N[6](C[5,6]N[5,6]N[5])(N[6]C[6]O)	C[5,6](N[5,6]C[5]N[6])(N[5]N[5])(N[6]N[6]){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5,6](C[5,6]N[5]N[6])(C[5]N[5]N)(N[6]C[6]){1|H<1>,2|N<3>}	N[6](C[5,6]N[5,6]N[5])(N[6]C[6]O){1|C<3>,1|N<2>,2|N<3>}	122.3870	0.000	1	122.3570	0.002	2	122.3570	0.002	2	121.7382	1.601	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-2:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5])(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5])(N[6]C[6]){1|C<2>,2|C<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|C<2>,1|C<3>,1|N<2>}	122.3980	0.000	1	122.3980	0.000	1	121.1195	3.269	2	121.7382	1.601	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-2:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5])(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]O)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5])(N[6]C[6]){1|C<1>,1|C<2>,1|O<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]O)(N[5]C[5]){1|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|C<2>,1|C<3>,1|N<2>}	119.8410	0.000	1	119.8410	0.000	1	121.1195	3.269	2	121.7382	1.601	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:3:	3:4:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-3:	C[5,6]-3:C[6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]C)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]C){1|C<4>,1|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){6|C<3>}	125.4090	0.000	1	125.4090	0.000	1	126.7963	1.447	3	127.2303	1.718	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:3:	3:4:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-3:	C[5,6]-3:C[6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]O)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|C<4>,1|N<3>,5|C<3>}	127.5480	0.000	1	127.4900	0.007	2	126.7963	1.447	3	127.2303	1.718	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:3:	3:4:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-3:	C[5,6]-3:C[6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]O)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]O){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|C<4>,1|H<1>,5|C<3>}	127.4320	0.000	1	127.4900	0.007	2	126.7963	1.447	3	127.2303	1.718	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:3:	3:4:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[6,6a]-3:C[5,6]-3:	C[5,6]-3:C[6]-4:	C[5,6](N[5,6]C[5,6a]C[6,6a])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]N[6]S[5])	N[6](C[5,6]N[5,6]S[5])(C[6]C[6,6a]CH)	C[5,6](N[5,6]C[5,6a]C[6,6a])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]N[6]S[5]){1|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6,6a]CH){4|C<3>}	128.5320	0.000	1	128.5320	0.000	1	128.5320	0.000	1	127.2303	1.718	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:3:	4:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6]-3:	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5])	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,3|C<4>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|C<3>,1|N<3>,3|C<4>}	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5,6]N[5,6]S[5]){2|C<4>,2|N<3>,5|C<3>}	126.6890	0.023	2	126.6890	0.001	2	126.9632	0.068	5	126.9412	0.058	6	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:3:	4:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[5]-3:N[6]-3:	C[5,6]-4:C[5,6]-3:	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5])	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5]){1|N<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|H<1>,1|N<3>,3|C<4>}	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5]){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	127.1460	0.106	3	127.1460	0.011	3	126.9632	0.068	5	126.9412	0.058	6	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:3:	4:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:N[6]-3:C[5]-3:	C[5,6]-4:C[5,6]-3:	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O)	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5]){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O){1|C<4>,1|N<3>,3|H<1>}	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5]){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	126.8310	0.000	1	126.8310	0.000	1	126.8310	0.000	1	126.9412	0.058	6	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[5]-3:B[6]-4:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(C[5]C[6a]C[5])(B[6]O[6]FF)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[6a]C[5])(B[6]O[6]FF){1|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	127.2865	0.122	2	127.2865	0.015	2	127.2865	0.015	2	127.0794	0.322	20	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5a,6]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(N[6]C[5a,6])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]N[5a,6]FF)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]C[5,6a]B[6])(N[6]C[5a,6])(S[5]C[5,6a]){1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]N[5a,6]FF){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>}	127.0180	0.000	1	127.0180	0.000	1	127.0180	0.000	1	127.0794	0.322	20	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(N[6]C[6,6a])(S[5]C[5,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6,6a]CH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]C[5,6a]C[6])(N[6]C[6,6a])(S[5]C[5,6a]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6,6a]CH){1|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]S[5]){1|C<4>,1|H<1>,4|C<3>}	127.8280	0.064	2	127.8280	0.004	2	127.8280	0.004	2	127.0794	0.322	20	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6]){1|O<2>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF){1|F<1>,3|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	127.4490	0.000	1	126.7940	0.175	13	126.7940	0.175	13	127.0794	0.322	20	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6]){1|O<2>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(B[6]O[6]FF){1|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	126.7394	0.385	12	126.7940	0.175	13	126.7940	0.175	13	127.0794	0.322	20	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[6,6]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6,6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6,6]HH)	N[6](C[6,6]C[6,6a]C[6,6])(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6,6]){2|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6,6]HH){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6,6]C[6,6a]C[6,6])(C[5,6]N[5,6]S[5]){2|C<4>,4|C<3>}	128.0100	0.017	2	128.0100	0.000	2	128.0100	0.000	2	127.0794	0.322	20	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:4:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6]-3:C[5]-3:C[6]-4:	C[5,6]-3:C[6]-4:	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6]){1|O<1>,3|C<4>,4|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(C[6]C[6]HH){2|H<1>,3|C<4>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>}	127.8810	0.000	1	127.8810	0.000	1	127.8810	0.000	1	127.6340	1.518	3	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:4:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6]-3:C[6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HH)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|H<1>,2|C<4>,4|C<3>}	128.7240	0.000	1	128.7240	0.000	1	127.5105	2.945	2	127.6340	1.518	3	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:3:4:	3:4:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6]-3:C[6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HN)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HN){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|H<1>,2|C<4>,4|C<3>}	126.2970	0.000	1	126.2970	0.000	1	127.5105	2.945	2	127.6340	1.518	3	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[5]-2:N[6]-2:	C[5,6]-3:C[5]-4:C[6]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5])(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]S[6]S)	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]S)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5])(N[6]C[6]){1|S<2>,2|S<1>,4|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]S[6]S){1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]S){1|C<3>,2|C<4>}	123.5310	0.000	1	123.5310	0.000	1	123.5310	0.000	1	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|O<2>,2|C<4>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|C<4>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	127.1310	0.000	1	127.2520	0.425	3	126.8684	0.385	7	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<4>,1|O<2>,2|C<3>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){2|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	126.6690	0.000	1	127.2520	0.425	3	126.8684	0.385	7	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	127.9560	0.000	1	127.2520	0.425	3	126.8684	0.385	7	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|C<4>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	126.6940	0.000	1	126.5807	0.229	4	126.8684	0.385	7	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|H<1>,1|I<1>,1|O<2>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|I<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	126.9950	0.000	1	126.5807	0.229	4	126.8684	0.385	7	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|S<4>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	126.7430	0.000	1	126.5807	0.229	4	126.8684	0.385	7	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6])	C[5,6](N[5,6]B[6]C[5])(N[6]C[6])(S[5]C[5]){1|C<3>,1|O<2>,2|F<1>,2|H<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]H){1|C<3>,1|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]O[6]){1|B<4>,4|C<3>}	125.8910	0.000	1	126.5807	0.229	4	126.8684	0.385	7	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5a,6]-3:C[5,6]-3:	C[5,6](N[5,6]B[6]C[5])(N[6]C[5a,6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(B[6]N[5a,6]FF)(C[5]C[5]C)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]B[6]C[5])(N[6]C[5a,6])(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]N[5a,6]FF)(C[5]C[5]C){1|H<1>,2|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>}	128.2595	0.354	2	128.2595	0.126	2	128.2595	0.126	2	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6]-3:C[6]-4:C[5,6]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6]C[6])(S[5]C[5,6])(N[6]C[6])	N[5,6](C[5,6]C[5,6]C[6])(C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5,6]C[6])(S[5]C[5,6])(N[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6]C[6])(C[6]C[6a]C[6]H)(C[5,6]N[6]S[5]){1|O<1>,6|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C){1|C<4>,3|C<3>}	126.6640	0.000	1	126.6640	0.000	1	126.6640	0.000	1	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6a]-3:C[6]-4:C[5,6]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6]H)(C[5,6]N[6]S[5]){1|H<1>,6|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C){1|C<4>,3|C<3>}	127.7170	0.000	1	127.7170	0.000	1	127.7170	0.000	1	126.8758	1.655	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[5]-4:S[6]-4:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]S[6])(N[6]C[6])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(C[5]C[5]HH)(S[6]C[6]OO)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]H)	C[5,6](N[5,6]C[5]S[6])(N[6]C[6])(S[5]C[5]){1|C<3>,2|O<1>,5|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5]HH)(S[6]C[6]OO){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]H){1|S<4>,3|C<4>}	127.4320	0.000	1	127.4320	0.000	1	127.4320	0.000	1	127.8665	0.378	2	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	3:4:4:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-3:C[6]-4:C[5]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(C[6]C[6,6a]CH)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(S[5]C[5]){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[6]C[6,6a]CH)(C[5]C[5]HH){3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]S[5]){1|H<1>,2|C<4>,3|C<3>}	128.3010	0.000	1	128.3010	0.000	1	128.3010	0.000	1	127.8665	0.378	2	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:N[6]-3:	C[5,6](N[5,6]C[5,6]C[5])(N[6]N[6])(S[5]C[5])	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5]O)	N[6](C[5,6]N[5,6]S[5])(N[6]C[5,6]H)	C[5,6](N[5,6]C[5,6]C[5])(N[6]N[6])(S[5]C[5]){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5]O){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	N[6](C[5,6]N[5,6]S[5])(N[6]C[5,6]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	125.9110	0.000	1	125.9110	0.000	1	125.9110	0.000	1	125.8894	0.998	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5])	N[5,6](C[6]C[5a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	N[5,6](C[6]C[5a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C){1|S<2>,4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C){1|C<4>,3|C<3>}	127.2400	0.000	1	127.2400	0.000	1	126.8577	0.350	3	125.8894	0.998	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C){1|H<1>,4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C){1|C<4>,3|C<3>}	127.1570	0.000	1	127.1570	0.000	1	126.8577	0.350	3	125.8894	0.998	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]N)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6])(S[5]C[5]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]N){1|C<2>,4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C){1|C<4>,3|C<3>}	126.1760	0.000	1	126.1760	0.000	1	126.8577	0.350	3	125.8894	0.998	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:N[6]-3:	C[5,6](N[5,6]C[5,6]C[5])(S[5]C[5,5])(N[6]N[6])	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	N[6](C[5,6]N[5,6]S[5])(N[6]C[5,6]H)	C[5,6](N[5,6]C[5,6]C[5])(S[5]C[5,5])(N[6]N[6]){1|N<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){1|C<3>,1|H<1>,2|N<3>,3|C<4>}	N[6](C[5,6]N[5,6]S[5])(N[6]C[5,6]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	123.2070	0.000	1	123.2070	0.000	1	123.2070	0.000	1	125.8894	0.998	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){2|C<4>,4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C){2|C<3>,2|C<4>}	126.1500	0.000	1	125.8546	0.043	7	125.8546	0.043	7	125.8894	0.998	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	4:3:3:	3:3:	N[5,6]-3:S[5]-2:N[6]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){3|C<3>,3|C<4>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C){1|C<3>,3|C<4>}	125.8053	0.178	6	125.8546	0.043	7	125.8546	0.043	7	125.8894	0.998	12	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:2:	4:3:4:	4:3:	N[5,6]-3:N[6]-2:S[5]-2:	C[6,6]-4:C[5,6]-3:C[5]-4:	C[6,6]-4:C[5,6]-3:	C[5,6](N[5,6]C[6,6]C[5])(N[6]C[6,6])(S[5]C[5])	N[5,6](C[6,6]C[6,6a]C[6,6]H)(C[5,6]N[6]S[5])(C[5]C[5]HH)	N[6](C[6,6]C[6,6]O[6]C)(C[5,6]N[5,6]S[5])	C[5,6](N[5,6]C[6,6]C[5])(N[6]C[6,6])(S[5]C[5]){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	N[5,6](C[6,6]C[6,6a]C[6,6]H)(C[5,6]N[6]S[5])(C[5]C[5]HH){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6]C[6,6]O[6]C)(C[5,6]N[5,6]S[5]){1|C<3>,2|H<1>,3|C<4>}	128.7180	0.000	1	128.7180	0.000	1	128.7180	0.000	1	128.7180	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:4:	3:3:4:	3:3:	N[5,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[6]-3:C[5]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]S)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH){1|S<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]S)(C[5]C[5]HH){2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){2|C<4>,3|C<3>,3|H<1>}	124.3170	0.000	1	124.3170	0.000	1	124.3170	0.000	1	124.3170	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:4:	3:4:4:	3:3:	N[5,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[6]-4:C[5]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]CH)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]CH){2|C<3>,6|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){2|C<3>,2|H<1>,4|C<4>}	126.9250	0.000	1	126.9250	0.000	1	126.6573	0.128	3	126.6573	0.128	3	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:4:	3:4:4:	3:3:	N[5,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[6]-4:C[5]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CC)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH){4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CC){2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){2|C<3>,3|C<4>,3|H<1>}	126.7960	0.000	1	126.7960	0.000	1	126.6573	0.128	3	126.6573	0.128	3	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:4:	3:4:4:	3:3:	N[5,6]-3:N[6]-2:C[5]-4:	C[5,6]-3:C[6]-4:C[5]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a])(C[5]C[5]HH){3|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CH){2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){2|C<3>,3|C<4>,3|H<1>}	126.2510	0.000	1	126.2510	0.000	1	126.6573	0.128	3	126.6573	0.128	3	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:2:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-2:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Co)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6])(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]O)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Co)(N[6]C[6]){1|C<2>,1|O<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6])(N[5]C[5]){1|Co<6>,1|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]O){1|Co<6>,1|N<2>,2|C<2>}	122.6770	0.577	2	122.6770	0.333	2	122.6770	0.333	2	122.6770	0.333	2	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Cd)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Cd)(N[6]C[6]){1|C<3>,3|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5]){1|Cd<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H){1|Cd<6>,1|H<1>,1|N<2>,2|C<3>}	122.9000	0.000	1	122.9000	0.000	1	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Co)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Co)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Co<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Co<6>,1|H<1>,1|N<2>,2|C<3>}	123.5330	0.000	1	123.5330	0.000	1	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Co)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Co)(N[6]C[6]){1|C<3>,3|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5]){1|Co<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H){1|Co<6>,1|H<1>,1|N<2>,2|C<3>}	122.7020	0.000	1	122.7020	0.000	1	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Cu)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Cu)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Cu<5>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Cu<5>,1|H<1>,1|N<2>,2|C<3>}	123.4506	0.215	5	123.4506	0.046	5	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Cu)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Cu)(N[6]C[6]){1|C<3>,3|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5]){1|Cu<5>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H){1|Cu<5>,1|H<1>,1|N<2>,2|C<3>}	123.4730	0.621	2	123.4730	0.385	2	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Fe)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Fe)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Fe<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Fe<6>,1|H<1>,1|N<2>,2|C<3>}	123.4850	0.000	1	123.4850	0.000	1	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Mn)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Mn)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Mn<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Mn<6>,1|H<1>,1|N<2>,2|C<3>}	123.5380	0.000	1	123.5380	0.000	1	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Mn)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Mn)(N[6]C[6]){1|C<3>,3|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5]){1|Mn<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H){1|Mn<6>,1|H<1>,1|N<2>,2|C<3>}	122.7870	0.000	1	122.7870	0.000	1	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Ni)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Ni)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Ni<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Ni<6>,1|H<1>,1|N<2>,2|C<3>}	123.4040	0.000	1	123.4040	0.000	1	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Pt)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Pt)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Pt<4>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Pt<4>,1|H<1>,1|N<2>,2|C<3>}	123.5155	1.225	4	123.5155	1.500	4	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Ru)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Ru)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Ru<9>,1|C<3>,1|C<4>,1|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Ru<9>,1|C<4>,1|N<2>,2|C<3>}	122.3880	0.000	1	122.5360	0.044	2	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Ru)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Ru)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Ru<9>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Ru<9>,1|H<1>,1|N<2>,2|C<3>}	122.6840	0.000	1	122.5360	0.044	2	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Zn)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Zn)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Zn<4>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Zn<4>,1|H<1>,1|N<2>,2|C<3>}	123.7975	0.260	2	123.6297	0.118	3	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Zn)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Zn)(N[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Zn<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|Zn<6>,1|H<1>,1|N<2>,2|C<3>}	123.2940	0.000	1	123.6297	0.118	3	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Zn)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Zn)(N[6]C[6]){1|C<3>,3|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]H)(N[5]C[5]){1|Zn<4>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H){1|Zn<4>,1|H<1>,1|N<2>,2|C<3>}	123.1387	0.126	4	123.1387	0.016	4	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Zn)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]N)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Zn)(N[6]C[6]){1|C<3>,1|N<3>,2|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]N)(N[5]C[5]){1|Zn<6>,1|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H){1|Zn<6>,1|H<1>,1|N<2>,2|C<3>}	123.4280	0.146	2	123.4280	0.021	2	123.3097	0.298	29	123.3097	0.298	29	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:2:	4:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[6]-3:N[5]-2:	C[3,6]-4:C[5,6]-3:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Cu)(N[6]C[3,6])	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5])	N[6](C[3,6]C[3]C[6]H[3])(C[5,6]N[5,6]N[5])	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Cu)(N[6]C[3,6]){1|C<3>,1|H<1>,1|H<2>,2|C<4>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]C)(N[5]C[5]){1|Cu<5>,1|C<4>,2|H<1>}	N[6](C[3,6]C[3]C[6]H[3])(C[5,6]N[5,6]N[5]){1|Cu<5>,1|N<2>,2|C<3>,3|H<1>}	123.4760	0.000	1	123.4760	0.000	1	123.4760	0.000	1	123.4760	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:3:	3:3:	N[5,6]-3:C[5]-3:N[6]-2:	C[5,6]-3:N[5]-3:C[6]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]H)(N[6]C[6])	N[5,6](C[5,6]C[5]N[6])(N[5]C[5]Pd)(C[6]C[6]2)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)	C[5,6](N[5,6]C[6]N[5])(C[5]C[5]H)(N[6]C[6]){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[5,6]C[5]N[6])(N[5]C[5]Pd)(C[6]C[6]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]H){1|N<3>,2|C<3>,2|H<1>}	121.2620	0.000	1	121.2620	0.000	1	121.2620	0.000	1	121.2620	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:3:	3:4:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[6,6a]-3:C[5,6]-3:	C[5,6]-3:S[6]-4:	C[5,6](N[5,6]C[5,6a]C[6,6a])(N[5]C[5,6a]C)(N[6]S[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]N[5]N[6])	N[6](C[5,6]N[5,6]N[5])(S[6]C[6,6a]OO)	C[5,6](N[5,6]C[5,6a]C[6,6a])(N[5]C[5,6a]C)(N[6]S[6]){2|O<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]N[5]N[6]){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	N[6](C[5,6]N[5,6]N[5])(S[6]C[6,6a]OO){1|C<4>,4|C<3>}	128.4250	0.000	1	128.4250	0.000	1	128.4250	0.000	1	128.4250	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:3:	4:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[6,6]-3:C[5,6]-3:C[5]-3:	Si[5,6]-4:C[5,6]-3:	C[5,6](N[5,6]C[6,6]C[5])(N[5]C[6a]C[5])(N[6]Si[5,6])	N[5,6](C[6,6]C[5,6,6]C[6])(C[5,6]N[5]N[6])(C[5]C[5]H)	N[6](Si[5,6]C[5,6,6]O[5]N)(C[5,6]N[5,6]N[5])	C[5,6](N[5,6]C[6,6]C[5])(N[5]C[6a]C[5])(N[6]Si[5,6]){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[6,6]C[5,6,6]C[6])(C[5,6]N[5]N[6])(C[5]C[5]H){1|Si<4>,1|H<1>,2|C<3>,3|C<4>}	N[6](Si[5,6]C[5,6,6]O[5]N)(C[5,6]N[5,6]N[5]){1|Si<4>,2|C<4>,4|C<3>}	130.6220	0.000	1	130.6220	0.000	1	130.6220	0.000	1	130.6220	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:C[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(N[6]C[6,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6])(C[6]C[6,6a]CH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(N[6]C[6,6a]){1|H<1>,5|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6])(C[6]C[6,6a]CH){1|H<1>,1|O<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	127.8445	0.145	2	127.8445	0.021	2	127.8445	0.021	2	127.9668	0.471	6	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:B[6]-4:	C[5,6]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]B[6])(N[5]C[5,6a]H)(N[6]C[5,6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(B[6]N[5,6]FF)	N[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]N[5])	C[5,6](N[5,6]C[5,6a]B[6])(N[5]C[5,6a]H)(N[6]C[5,6]){1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(B[6]N[5,6]FF){2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]N[5]){1|B<4>,1|H<1>,5|C<3>}	126.9040	0.000	1	126.9040	0.000	1	126.9040	0.000	1	127.9668	0.471	6	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]S[6]HH)	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]N)	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(N[6]C[6]){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]S[6]HH){1|C<4>,1|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]N){2|C<3>,2|C<4>}	128.9800	0.000	1	128.9800	0.000	1	128.9800	0.000	1	127.9668	0.471	6	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:S[6]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](N[5,6]C[5,6a]S[6])(N[5]C[5,6a]C)(N[6]C[6,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]N[5])	C[5,6](N[5,6]C[5,6a]S[6])(N[5]C[5,6a]C)(N[6]C[6,6a]){2|O<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(S[6]C[6,6a]OO){1|C<4>,1|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]N[5]){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	128.1140	0.327	2	128.1140	0.107	2	128.1140	0.107	2	127.9668	0.471	6	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:2:	3:4:	N[5,6a]-3:N[5,6]-3:N[6]-2:	C[5,6]-3:C[6]-4:N[5]-2:	C[5,6]-3:C[6]-4:	C[5,6](N[5,6a]C[5,6a]C[6a])(N[5,6]C[6]N[5])(N[6]C[6])	N[5,6](C[5,6]N[5,6a]N[6])(C[6]C[6a]C[6]H)(N[5]C[5,6a])	N[6](C[5,6]N[5,6a]N[5,6])(C[6]C[6a]C[6]H)	C[5,6](N[5,6a]C[5,6a]C[6a])(N[5,6]C[6]N[5])(N[6]C[6]){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]N[5,6a]N[6])(C[6]C[6a]C[6]H)(N[5]C[5,6a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[6](C[5,6]N[5,6a]N[5,6])(C[6]C[6a]C[6]H){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	130.3580	0.447	2	130.3580	0.200	2	130.3580	0.200	2	130.3580	0.200	2	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5,6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[5,6])	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]C[6a]2)(C[5]C[5,6a]O)	N[6](C[5,6]C[5,6a]N[5,6])2	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[5,6]){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]C[6a]2)(C[5]C[5,6a]O){8|C<3>}	N[6](C[5,6]C[5,6a]N[5,6])2{1|B<4>,6|C<3>}	126.4660	0.042	2	126.4660	0.002	2	126.5033	0.005	3	126.1450	2.421	17	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[5,6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[5,6])	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	N[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]N[5])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[5,6]){1|H<1>,1|O<1>,2|C<3>,2|F<1>,2|N<3>}	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){4|C<3>}	N[6](C[5,6]C[5,6a]N[5,6])(C[5,6]N[5,6]N[5]){1|B<4>,1|H<1>,5|C<3>}	126.5780	0.000	1	126.5780	0.000	1	126.5033	0.005	3	126.1450	2.421	17	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6,6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6])	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]C[6a]2)(C[5]C[5,6a]O)	N[6](C[5,6]C[5,6a]N[5,6])(C[6,6]N[6,6]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6]){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]C[6a]2)(C[5]C[5,6a]O){8|C<3>}	N[6](C[5,6]C[5,6a]N[5,6])(C[6,6]N[6,6]C[6]){1|B<4>,1|H<1>,5|C<3>}	126.8530	0.000	1	126.8530	0.000	1	126.4266	0.268	9	126.1450	2.421	17	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	C[5,6]-3:B[6]-4:C[5]-3:	C[5,6]-3:C[6,6]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6])	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	N[6](C[5,6]C[5,6a]N[5,6])(C[6,6]N[6,6]C[6])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]B[6]C[5])(N[6]C[6,6]){1|H<1>,1|N<3>,1|O<1>,2|F<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){4|C<3>}	N[6](C[5,6]C[5,6a]N[5,6])(C[6,6]N[6,6]C[6]){1|B<4>,1|H<1>,5|C<3>}	126.3732	0.527	8	126.3732	0.278	8	126.4266	0.268	9	126.1450	2.421	17	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:C[6]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]N[6]S)	N[6](C[5,6]N[5,6]N[5])(C[6]N[6]N)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]C[6]){1|N<2>,1|N<3>,1|S<1>,4|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]N[6]S){2|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]N[6]N){2|C<4>,3|C<3>}	125.1880	0.000	2	125.1880	0.000	2	126.5510	2.477	4	126.1450	2.421	17	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:C[6]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]H)(N[6]C[6])	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]S[6]S)	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]S)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]H)(N[6]C[6]){1|S<2>,2|S<1>,4|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]S[6]S){1|C<3>,3|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]S[6]S){1|C<3>,1|H<1>,2|C<4>}	127.9140	0.000	2	127.9140	0.000	2	126.5510	2.477	4	126.1450	2.421	17	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6a]-3:C[6]-4:C[5,6]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)(N[6]C[6])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6]H)(C[5,6]N[5]N[6])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)(N[6]C[6]){1|H<1>,5|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6]H)(C[5,6]N[5]N[6]){3|H<1>,5|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	120.9120	0.000	1	120.9120	0.000	1	120.9120	0.000	1	126.1450	2.421	17	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:4:	3:3:	C[5,6a]-3:N[5,6]-3:N[6]-2:	C[5,6]-3:C[6]-4:S[5]-4:	C[5,6]-3:C[6,6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(N[6]C[6,6a])	N[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6a]HH)(S[5]C[5,6a]OO)	N[6](C[5,6]C[5,6a]N[5,6])(C[6,6a]C[6,6a]C[6a])	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(N[6]C[6,6a]){2|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]N[6])(C[6]C[6,6a]HH)(S[5]C[5,6a]OO){4|C<3>}	N[6](C[5,6]C[5,6a]N[5,6])(C[6,6a]C[6,6a]C[6a]){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	125.5520	0.000	1	125.5520	0.000	1	125.5520	0.000	1	125.5520	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:4:	3:4:	C[5,6]-3:N[5,6]-3:N[6]-2:	C[5,6]-3:P[5]-4:C[6]-4:	C[5,6]-3:C[6]-4:	C[5,6](C[5,6]N[5,6]N[6])(N[5,6]C[6]P[5])(N[6]C[6])	N[5,6](C[5,6]C[5,6]N[6])(P[5]N[5,6]CoN)(C[6]C[6]HH)	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH)	C[5,6](C[5,6]N[5,6]N[6])(N[5,6]C[6]P[5])(N[6]C[6]){1|Co<7>,1|N<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,6]N[6])(P[5]N[5,6]CoN)(C[6]C[6]HH){1|N<2>,2|C<4>,2|H<1>}	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH){1|C<4>,1|N<2>,1|N<3>,1|P<4>,2|H<1>}	128.1470	0.470	2	128.1470	0.220	2	128.1470	0.220	2	128.1470	0.220	2	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6,6]C[5])(N[5]C[6a]N[5])(N[6]C[6])	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]N[5]N[6])(C[5]N[5]C)	N[6](C[5,6]N[5,6]N[5])(C[6]C[5,6,6]O)	C[5,6](N[5,6]C[5,6,6]C[5])(N[5]C[6a]N[5])(N[6]C[6]){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]N[5]N[6])(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[5,6,6]O){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	129.9447	0.562	3	129.9447	0.315	3	129.9447	0.315	3	128.2400	11.834	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5]-4:C[5,6]-3:C[6]-3:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]H)(N[6]C[6])	N[5,6](C[5]C[6a]C[5]O)(C[5,6]N[5]N[6])(C[6]C[6]H)	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]H)(N[6]C[6]){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	N[5,6](C[5]C[6a]C[5]O)(C[5,6]N[5]N[6])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]H){1|C<4>,2|C<3>,2|H<1>}	123.1260	0.000	1	123.1260	0.000	1	123.1260	0.000	1	128.2400	11.834	4	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	4:3:2:	3:3:4:	3:3:	C[5]-4:N[5,6]-3:N[6]-2:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[6,6a]-3:C[5,6]-3:	C[5,6](C[5]C[5,6a]C[6a]O)(N[5,6]C[5,6a]C[6])(N[6]C[6,6a])	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6])(C[6]C[6,6a]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])	C[5,6](C[5]C[5,6a]C[6a]O)(N[5,6]C[5,6a]C[6])(N[6]C[6,6a]){2|H<1>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6])(C[6]C[6,6a]HH){1|H<1>,1|O<2>,5|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	127.0990	0.000	1	127.0990	0.000	1	127.0990	0.000	1	127.0990	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	4:3:2:	3:3:4:	3:4:	C[5,5,6]-4:N[5,6]-3:N[6]-2:	C[5,6]-3:C[5]-3:C[6]-4:	C[5,6]-3:C[6]-4:	C[5,6](C[5,5,6]C[5,5,6]2H)(N[5,6]C[5]C[6])(N[6]C[6])	N[5,6](C[5,6]C[5,5,6]N[6])(C[5]C[5,5,6]O)(C[6]C[6]HH)	N[6](C[5,6]C[5,5,6]N[5,6])(C[6]C[6]HH)	C[5,6](C[5,5,6]C[5,5,6]2H)(N[5,6]C[5]C[6])(N[6]C[6]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5,5,6]N[6])(C[5]C[5,5,6]O)(C[6]C[6]HH){3|C<4>,4|H<1>}	N[6](C[5,6]C[5,5,6]N[5,6])(C[6]C[6]HH){1|C<3>,3|C<4>,3|H<1>}	126.6590	0.000	1	126.6590	0.000	1	126.6590	0.000	1	126.6590	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	4:3:2:	3:4:4:	3:4:	C[5,6]-4:N[5,6]-3:N[6]-2:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:C[6]-4:	C[5,6](C[5,6]C[5,6]C[6]H)(N[5,6]C[5]C[6])(N[6]C[6])	N[5,6](C[5,6]C[5,6]N[6])(C[5]C[5,6]HH)(C[6]C[6]CH)	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH)	C[5,6](C[5,6]C[5,6]C[6]H)(N[5,6]C[5]C[6])(N[6]C[6]){4|C<4>,8|H<1>}	N[5,6](C[5,6]C[5,6]N[6])(C[5]C[5,6]HH)(C[6]C[6]CH){3|C<4>,4|H<1>}	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH){3|H<1>,4|C<4>}	126.8680	0.000	1	126.8680	0.000	1	126.8680	0.000	1	126.8680	0.000	1	125.8904	4.928	139	125.8721	4.939	140
818	542	914	6:SP2_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:2:3:	4:3:2:	4:3:	N[5,6]-3:N[6]-2:C[5]-3:	C[5,6]-4:C[5,6]-3:O[5]-2:	C[6,6]-4:C[5,6]-3:	C[5,6](N[5,6]C[5,6]O[5])(N[6]C[6,6])(C[5]C[5]H)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]N[6])(O[5]C[5])	N[6](C[6,6]C[5,6]C[6]2)(C[5,6]N[5,6]C[5])	C[5,6](N[5,6]C[5,6]O[5])(N[6]C[6,6])(C[5]C[5]H){1|H<1>,5|C<4>}	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]N[6])(O[5]C[5]){1|O<2>,3|H<1>,4|C<4>}	N[6](C[6,6]C[5,6]C[6]2)(C[5,6]N[5,6]C[5]){1|C<3>,1|O<2>,4|C<4>,6|H<1>}	122.8650	0.000	1	122.8650	0.000	1	122.8650	0.000	1	122.8650	0.000	1	124.8973	3.912	3	124.8973	3.912	3
818	542	914	6:SP2_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:N[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]N[6])	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]N[5])(N[6]C[6]H)	C[5,6](N[5,6]C[5]C[6])(N[5]C[5]C)(N[6]N[6]){1|C<3>,7|H<1>}	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[6](C[5,6]N[5,6]N[5])(N[6]C[6]H){1|O<1>,4|C<4>}	126.8160	0.000	1	126.8160	0.000	1	126.8160	0.000	1	126.8160	0.000	1	124.8973	3.912	3	124.8973	3.912	3
818	542	914	6:SP2_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:2:	4:3:4:	3:3:	N[5,6]-3:N[5]-3:N[6]-2:	C[6,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[6,6]C[5])(N[5]C[5]C)(N[6]C[6])	N[5,6](C[6,6]C[6,6a]2N[6])(C[5,6]N[5]N[6])(C[5]C[5]HH)	N[6](C[5,6]N[5,6]N[5])(C[6]N[5a]N[6])	C[5,6](N[5,6]C[6,6]C[5])(N[5]C[5]C)(N[6]C[6]){1|N<2>,1|N<3>,2|C<3>,4|H<1>}	N[5,6](C[6,6]C[6,6a]2N[6])(C[5,6]N[5]N[6])(C[5]C[5]HH){1|C<4>,2|H<1>,5|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6]N[5a]N[6]){2|C<3>,4|C<4>}	125.0110	0.000	1	125.0110	0.000	1	125.0110	0.000	1	125.0110	0.000	1	124.8973	3.912	3	124.8973	3.912	3
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:2:2:	3:3:3:	3:3:	N[5]-3:N[5]-2:Se-2:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5])(SeC[6a])	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O)	Se(C[6a]C[6a]2)(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5])(SeC[6a]){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O){1|H<1>,1|O<2>,3|C<3>}	Se(C[6a]C[6a]2)(C[5]N[5]2)	116.0820	0.000	1	117.7860	5.807	2	117.7860	5.807	2	117.7860	5.807	2	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:2:2:	3:3:3:	3:3:	N[5]-3:N[5]-2:Se-2:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5])(SeC[6a])	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O)	Se(C[6a]C[6a]2)(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5])(SeC[6a]){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O){2|H<1>,3|C<3>}	Se(C[6a]C[6a]2)(C[5]N[5]2)	119.4900	0.000	1	117.7860	5.807	2	117.7860	5.807	2	117.7860	5.807	2	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:1:	3:2:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:Se-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(SeSe)	N[5](C[5]N[5]Se)(C[5]C[5]H)(H)	Se(C[5]N[5]2)(SeC[5])	C[5](N[5]C[5]C)(N[5]C[5]H)(SeSe){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(H){1|C<4>,1|H<1>}	Se(C[5]N[5]2)(SeC[5])	124.6448	0.270	4	124.6448	0.073	4	124.7182	0.220	6	124.7182	0.220	6	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:1:	3:2:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:H-1:	C[5]-3:Se-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(SeSe)	N[5](C[5]N[5]Se)(C[5]C[5]H)(H)	Se(C[5]N[5]2)(SeC[5a])	C[5](N[5]C[5]C)(N[5]C[5]H)(SeSe){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(H){1|C<4>,1|H<1>}	Se(C[5]N[5]2)(SeC[5a])	124.8650	0.904	2	124.8650	0.817	2	124.7182	0.220	6	124.7182	0.220	6	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:2:	3:1:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-2:	C[5]-3:I-1:	C[5](N[5]C[5]C)2(SeI)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CC[6a])	Se(C[5]N[5]2)(I)	C[5](N[5]C[5]C)2(SeI){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(CC[6a]){1|C<4>,1|H<1>}	Se(C[5]N[5]2)(I)	126.4570	1.054	2	126.4570	1.110	2	126.4570	1.110	2	126.4570	1.110	2	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:3:	3:2:	N[5]-3:N[5]-3:Se-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-2:	C[5](N[5]C[6a]C[5])2(SeN)	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]H)	Se(C[5]N[5]2)(NC)	C[5](N[5]C[6a]C[5])2(SeN){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]H){1|H<1>,2|C<4>,3|C<3>}	Se(C[5]N[5]2)(NC)	126.2830	5.984	2	126.2830	35.803	2	126.2830	35.803	2	122.8209	17.432	7	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:3:	3:2:	N[5]-3:N[5]-3:Se-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Se-2:	C[5](N[5]C[6a]C[5])(N[5]C[5]Co)(SeSe)	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]H)	Se(C[5]N[5]2)(SeC[5])	C[5](N[5]C[6a]C[5])(N[5]C[5]Co)(SeSe){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]H){1|Co<4>,1|H<1>,2|C<3>,2|C<4>}	Se(C[5]N[5]2)(SeC[5])	122.0870	0.000	1	122.0870	0.000	1	121.4360	8.807	5	122.8209	17.432	7	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:3:	3:2:	N[5]-3:N[5]-3:Se-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Se-2:	C[5](N[5]C[6a]C[5])(N[5]C[5]Fe)(SeSe)	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]H)	Se(C[5]N[5]2)(SeC[5])	C[5](N[5]C[6a]C[5])(N[5]C[5]Fe)(SeSe){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]H){1|Fe<4>,1|H<1>,2|C<3>,2|C<4>}	Se(C[5]N[5]2)(SeC[5])	121.3550	3.881	2	121.3550	15.059	2	121.4360	8.807	5	122.8209	17.432	7	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:3:	3:2:	N[5]-3:N[5]-3:Se-2:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Se-2:	C[5](N[5]C[6a]C[5])(N[5]C[5]Ni)(SeSe)	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]H)	Se(C[5]N[5]2)(SeC[5])	C[5](N[5]C[6a]C[5])(N[5]C[5]Ni)(SeSe){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]H){1|Ni<4>,1|H<1>,2|C<3>,2|C<4>}	Se(C[5]N[5]2)(SeC[5])	121.1915	4.429	2	121.1915	19.613	2	121.4360	8.807	5	122.8209	17.432	7	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:1:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Br-1:	C[5](N[5]C[5]C)2(SeBr)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CC[6a]HH)	Se(C[5]N[5]2)(Br)	C[5](N[5]C[5]C)2(SeBr){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(CC[6a]HH){1|C<4>,1|H<1>}	Se(C[5]N[5]2)(Br)	126.3220	0.000	1	126.3220	0.000	1	125.7565	0.640	2	126.0770	0.609	4	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:1:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Br-1:	C[5](N[5]C[5]C)2(SeBr)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3)	Se(C[5]N[5]2)(Br)	C[5](N[5]C[5]C)2(SeBr){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3){1|C<4>,1|H<1>}	Se(C[5]N[5]2)(Br)	125.1910	0.000	1	125.1910	0.000	1	125.7565	0.640	2	126.0770	0.609	4	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:1:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:I-1:	C[5](N[5]C[5]C)2(SeI)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3)	Se(C[5]N[5]2)(I)	C[5](N[5]C[5]C)2(SeI){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3){1|C<2>,1|H<1>}	Se(C[5]N[5]2)(I)	126.3975	0.882	2	126.3975	0.778	2	126.3975	0.778	2	126.0770	0.609	4	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:Se-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:Se-2:	C[5](N[5]C[5,6a]C)2(SeSe)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)(CCCH)	Se(C[5]N[5]2)(SeC[5])	C[5](N[5]C[5,6a]C)2(SeSe){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)(CCCH){1|C<4>,1|H<1>,2|C<3>}	Se(C[5]N[5]2)(SeC[5])	125.0027	0.900	8	125.0027	0.809	8	124.9761	1.005	14	125.8682	1.327	34	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:Se-2:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:Se-2:	C[5](N[5]C[5,6a]C)2(SeSe)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)(CCHH)	Se(C[5]N[5]2)(SeC[5])	C[5](N[5]C[5,6a]C)2(SeSe){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)(CCHH){1|C<4>,1|H<1>,2|C<3>}	Se(C[5]N[5]2)(SeC[5])	124.9407	1.215	6	124.9407	1.476	6	124.9761	1.005	14	125.8682	1.327	34	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Se-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(SeSe)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3)	Se(C[5]N[5]2)(SeC[5])	C[5](N[5]C[5]C)(N[5]C[5]H)(SeSe){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3){2|H<1>}	Se(C[5]N[5]2)(SeC[5])	127.4390	0.418	4	127.4390	0.174	4	126.4927	0.621	20	125.8682	1.327	34	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Se-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(SeSe)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3)	Se(C[5]N[5]2)(SeC[5a])	C[5](N[5]C[5]C)(N[5]C[5]H)(SeSe){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3){2|H<1>}	Se(C[5]N[5]2)(SeC[5a])	125.8965	0.561	2	125.8965	0.314	2	126.4927	0.621	20	125.8682	1.327	34	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:2:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Se-2:	C[5](N[5]C[5]C)2(SeSe)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3)	Se(C[5]N[5]2)(SeC[5])	C[5](N[5]C[5]C)2(SeSe){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3){1|C<4>,1|H<1>}	Se(C[5]N[5]2)(SeC[5])	126.3075	0.690	14	126.3075	0.476	14	126.4927	0.621	20	125.8682	1.327	34	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:	C[5](N[5]C[5]C)2(SeC[5])	N[5](C[5]N[5]Se)(C[5]C[5]C)(CCCH)	Se(C[5]N[5]2)2	C[5](N[5]C[5]C)2(SeC[5]){2|C<4>}	N[5](C[5]N[5]Se)(C[5]C[5]C)(CCCH){2|C<4>}	Se(C[5]N[5]2)2	125.8762	1.888	4	125.8762	3.564	4	125.8762	3.564	4	125.2025	3.233	6	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:3:	N[5]-3:N[5]-3:Se-2:	C[5]-3:C[5]-3:C-4:	C[5]-3:Se-3:	C[5](N[5]C[5]Ru)(N[5]C[5]C)(SeSe)	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3)	Se(C[5]N[5]2)(SeRuSe)	C[5](N[5]C[5]Ru)(N[5]C[5]C)(SeSe){2|H<1>}	N[5](C[5]N[5]Se)(C[5]C[5]H)(CH3){1|Ru<6>,1|H<1>}	Se(C[5]N[5]2)(SeRuSe)	123.8550	0.170	2	123.8550	0.029	2	123.8550	0.029	2	125.2025	3.233	6	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	3:3:2:	3:3:4:	3:4:	N[5]-3:N[5]-3:Se-2:	C[5,6]-3:C[5]-3:C-4:	C[5]-3:C-4:	C[5](N[5]C[5,6]C)2(SeC)	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]Se)(CCHH)	Se(C[5]N[5]2)(CH3)	C[5](N[5]C[5,6]C)2(SeC){2|P<2>}	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]Se)(CCHH){1|C<3>,1|C<4>,1|P<2>}	Se(C[5]N[5]2)(CH3)	125.5790	0.441	4	125.5790	0.194	4	125.5790	0.194	4	125.5790	0.194	4	124.9492	7.675	66	124.9492	7.675	66
818	542	921	0:SP2_SP2_SP3	C[5]	N[5]	Se	4:3:2:	4:3:1:	3:3:	C[5]-4:N[5]-3:Se-2:	C[5]-4:C[5]-3:O-1:	C[5]-3:C[6a]-3:	C[5](C[5]N[5]CC)(N[5]C[5]O)(SeC[6a])	N[5](C[5]N[5]CC)(C[5]C[5]Se)(O)	Se(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]N[5]CC)(N[5]C[5]O)(SeC[6a]){3|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]Se)(O){3|C<4>}	Se(C[5]C[5]N[5])(C[6a]C[6a]2)	112.7460	0.000	1	112.7460	0.000	1	112.7460	0.000	1	112.7460	0.000	1	124.9492	7.675	66	124.9492	7.675	66
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:2:1:	3:3:2:	3:	N[5]-3:C[5]-2:Br-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]N[5])(Br)	N[5](C[6a]C[6a]2)(C[5]C[5]Br)(N[5]N[5])	Br(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]N[5])(Br){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Br)(N[5]N[5]){2|C<4>,3|C<3>}	Br(C[5]C[5]N[5])	119.6830	0.000	1	119.6830	0.000	1	119.6830	0.000	1	119.6830	0.000	1	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:2:1:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:O[5]-2:O-1:	C[5]-3:	C[5](C[5]N[5]Br)(N[5]O[5]O)(Br)	N[5](C[5]C[5]Br)(O[5]N[5])(O)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]Br)(N[5]O[5]O)(Br)	N[5](C[5]C[5]Br)(O[5]N[5])(O){1|Br<1>}	Br(C[5]C[5]N[5])	123.3690	0.000	1	123.3690	0.000	1	123.1595	0.088	2	123.1595	0.088	2	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:2:1:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:O[5]-2:O-1:	C[5]-3:	C[5](C[5]N[5]O)(N[5]O[5]O)(Br)	N[5](C[5]C[5]Br)(O[5]N[5])(O)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]O[5]O)(Br)	N[5](C[5]C[5]Br)(O[5]N[5])(O){1|O<2>}	Br(C[5]C[5]N[5])	122.9500	0.000	1	122.9500	0.000	1	123.1595	0.088	2	123.1595	0.088	2	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]Br)(N[5]C[5]H)(Br)	N[5](C[5]C[5]Br)(C[5]N[5]C)(H)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]Br)(N[5]C[5]H)(Br){2|C<4>}	N[5](C[5]C[5]Br)(C[5]N[5]C)(H){1|Br<1>,1|C<4>}	Br(C[5]C[5]N[5])	122.8130	0.000	1	122.8130	0.000	1	122.2797	0.398	3	122.2797	0.398	3	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]H)(Br)	N[5](C[5]C[5]Br)(C[5]N[5]H)(H)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]H)(Br){1|Ni<6>,1|H<1>}	N[5](C[5]C[5]Br)(C[5]N[5]H)(H){1|Ni<6>,1|C<3>}	Br(C[5]C[5]N[5])	121.5830	0.000	1	121.5830	0.000	1	122.2797	0.398	3	122.2797	0.398	3	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]H)(N[5]C[5]H)(Br)	N[5](C[5]C[5]Br)(C[5]N[5]H)(H)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]H)(N[5]C[5]H)(Br){2|H<1>}	N[5](C[5]C[5]Br)(C[5]N[5]H)(H){2|H<1>}	Br(C[5]C[5]N[5])	122.4430	0.000	1	122.4430	0.000	1	122.2797	0.398	3	122.2797	0.398	3	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:Br-1:	C[6a]-3:C[5]-3:C[5]-2:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]Br)(Br)	N[5](C[6a]C[6a]2)(C[5]C[5]Br)(C[5]N[5])	Br(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]Br)(Br){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Br)(C[5]N[5]){1|Br<1>,2|C<4>,3|C<3>}	Br(C[5]C[5]N[5])	124.1895	0.101	2	124.1895	0.010	2	124.1895	0.010	2	122.6787	3.144	4	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:Br-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]N[5]Cu)(Br)	N[5](C[6a]C[6a]2)(C[5]C[5]Br)(N[5]N[5])	Br(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]N[5]Cu)(Br){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Br)(N[5]N[5]){1|Cu<3>,2|C<4>,3|C<3>}	Br(C[5]C[5]N[5])	121.1680	0.540	2	121.1680	0.292	2	121.1680	0.292	2	122.6787	3.144	4	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:Br-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]Br)(Br)	N[5](C[6a]C[6a]2)(C[5]C[5]Br)(C[5]N[5]Ir)	Br(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]Br)(Br){1|Ir<6>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Br)(C[5]N[5]Ir){1|Br<1>,2|C<4>,3|C<3>}	Br(C[5]C[5]N[5])	123.9520	0.619	4	123.9520	0.384	4	123.9520	0.384	4	124.5320	1.062	6	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:Br-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])2(Br)	N[5](C[6a]C[6a]2)(C[5]N[5]Br)(C[5]C[5]H)	Br(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(Br){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Br)(C[5]C[5]H){1|H<1>,2|C<4>,3|C<3>}	Br(C[5]N[5]2)	125.6920	0.346	2	125.6920	0.120	2	125.6920	0.120	2	124.5320	1.062	6	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br)	N[5](C[5]C[5]Br)(C[5]N[5]Br)(CCHH)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br){1|Br<1>,1|C<4>}	N[5](C[5]C[5]Br)(C[5]N[5]Br)(CCHH){1|Br<1>,1|C<4>}	Br(C[5]C[5]N[5])	123.0825	0.479	12	123.0825	0.229	12	122.7980	0.610	23	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br)	N[5](C[5]C[5]Br)(C[5]N[5]Br)(CH3)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br){1|Br<1>,1|C<4>}	N[5](C[5]C[5]Br)(C[5]N[5]Br)(CH3){1|Br<1>,1|C<4>}	Br(C[5]C[5]N[5])	123.0485	0.950	4	123.0485	0.903	4	122.7980	0.610	23	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br)	N[5](C[5]C[5]Br)(C[5]N[5]C)(CH3)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br){1|C<4>,1|H<1>}	N[5](C[5]C[5]Br)(C[5]N[5]C)(CH3){1|Br<1>,1|H<1>}	Br(C[5]C[5]N[5])	122.9560	0.000	1	122.9560	0.000	1	122.7980	0.610	23	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br)	N[5](C[5]C[5]Br)(C[5]N[5]H)(CCHH)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br){1|C<4>,1|H<1>}	N[5](C[5]C[5]Br)(C[5]N[5]H)(CCHH){1|Br<1>,1|C<4>}	Br(C[5]C[5]N[5])	122.4180	0.662	2	122.4180	0.438	2	122.7980	0.610	23	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br)	N[5](C[5]C[5]Br)(C[5]N[5]H)(CH3)	Br(C[5]C[5]N[5])	C[5](C[5]N[5]Br)(N[5]C[5]C)(Br){1|C<4>,1|H<1>}	N[5](C[5]C[5]Br)(C[5]N[5]H)(CH3){1|Br<1>,1|C<4>}	Br(C[5]C[5]N[5])	122.5510	0.769	2	122.5510	0.592	2	122.7980	0.610	23	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]H)(N[5]C[5]C)(Br)	N[5](C[5]C[5]Br)(C[5]S[5]H)(CCHH)	Br(C[5]C[5]N[5])	C[5](C[5]S[5]H)(N[5]C[5]C)(Br){1|H<1>}	N[5](C[5]C[5]Br)(C[5]S[5]H)(CCHH){1|H<1>}	Br(C[5]C[5]N[5])	121.1380	0.000	2	121.1380	0.000	2	122.7980	0.610	23	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:N[5]-3:B-4:	C[5]-3:	C[5](C[5]C[5]Br)(N[5]N[5]B)(Br)	N[5](C[5]C[5]Br)(N[5]C[5]Cu)(BN[5]2H)	Br(C[5]C[5]N[5])	C[5](C[5]C[5]Br)(N[5]N[5]B)(Br){1|Br<1>,1|Cu<4>}	N[5](C[5]C[5]Br)(N[5]C[5]Cu)(BN[5]2H){2|Br<1>}	Br(C[5]C[5]N[5])	123.5342	0.622	6	123.5342	0.387	6	123.4093	0.328	9	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:Br-1:	C[5]-3:N[5]-3:B-4:	C[5]-3:	C[5](C[5]C[5]Br)(N[5]N[5]B)(Br)	N[5](C[5]C[5]Br)(N[5]C[5]Mo)(BN[5]2H)	Br(C[5]C[5]N[5])	C[5](C[5]C[5]Br)(N[5]N[5]B)(Br){1|Br<1>,1|Mo<8>}	N[5](C[5]C[5]Br)(N[5]C[5]Mo)(BN[5]2H){2|Br<1>}	Br(C[5]C[5]N[5])	123.1597	0.450	3	123.1597	0.203	3	123.4093	0.328	9	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(Br)	N[5](C[5]C[5]Br)(C[5]N[5]Br)(CCHH)	Br(C[5]N[5]2)	C[5](N[5]C[5]C)2(Br){2|Br<1>}	N[5](C[5]C[5]Br)(C[5]N[5]Br)(CCHH){1|Br<1>,1|C<4>}	Br(C[5]N[5]2)	125.1083	1.119	12	125.1083	1.252	12	125.3163	1.071	25	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(Br)	N[5](C[5]C[5]Br)(C[5]N[5]Br)(CH3)	Br(C[5]N[5]2)	C[5](N[5]C[5]C)2(Br){2|Br<1>}	N[5](C[5]C[5]Br)(C[5]N[5]Br)(CH3){1|Br<1>,1|C<4>}	Br(C[5]N[5]2)	125.5870	0.747	4	125.5870	0.558	4	125.3163	1.071	25	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:Br-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(Br)	N[5](C[5]N[5]Br)(C[5]C[5]H)(CH3)	Br(C[5]N[5]2)	C[5](N[5]C[5]C)2(Br){2|H<1>}	N[5](C[5]N[5]Br)(C[5]C[5]H)(CH3){1|C<4>,1|H<1>}	Br(C[5]N[5]2)	125.4733	1.074	9	125.4733	1.154	9	125.3163	1.071	25	123.9991	2.169	57	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:Br-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])2(Br)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]Br)	Br(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(Br){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]Br){2|C<4>,2|H<1>,3|C<3>}	Br(C[5]N[5]2)	122.7980	0.865	4	122.7980	0.748	4	122.7980	0.748	4	122.7980	0.748	4	123.7441	2.308	79	123.7441	2.308	79
818	542	924	0:SP2_SP-NON_SP2	C[5]	N[5]	Br	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:Br-1:	B-4:C[5]-3:N[5]-3:	C[5]-3:	C[5](C[5]C[5]Br)(N[5]N[5]B)(Br)	N[5](BN[5a]N[5]H)(C[5]C[5]Br)(N[5]C[5]Pd)	Br(C[5]C[5]N[5])	C[5](C[5]C[5]Br)(N[5]N[5]B)(Br){1|Br<1>,1|Pd<5>}	N[5](BN[5a]N[5]H)(C[5]C[5]Br)(N[5]C[5]Pd){2|Br<1>}	Br(C[5]C[5]N[5])	122.9480	0.486	2	122.9480	0.237	2	122.9480	0.237	2	122.9480	0.237	2	123.7441	2.308	79	123.7441	2.308	79
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,5]	C	3:2:3:	4:4:3:	3:3:3:	N[5,5]-3:S[5]-2:C-3:	C[5,5,6]-4:B[5]-4:C[5]-3:	C[5]-3:C[6a]-3:C-3:	C[5](N[5,5]C[5,5,6]B[5])(S[5]C[5,6])(CC[6a]C)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(B[5]C[6a]N[5]C)(C[5]S[5]C)	C(C[5]N[5,5]S[5])(C[6a]C[6a]2)(CC[6a]C)	C[5](N[5,5]C[5,5,6]B[5])(S[5]C[5,6])(CC[6a]C){1|H<1>,1|N<3>,5|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(B[5]C[6a]N[5]C)(C[5]S[5]C){1|S<1>,2|H<1>,5|C<3>}	C(C[5]N[5,5]S[5])(C[6a]C[6a]2)(CC[6a]C)	122.2180	0.000	2	122.2180	0.000	2	122.2180	0.000	2	122.2180	0.000	2	126.8375	36.191	4	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,5]	C	3:3:3:	3:4:3:	3:3:1:	N[5,5]-3:C[5]-3:C-3:	C[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]O)(CCH)	N[5,5](C[5,5]C[5]N[5])(C[5]C[5]HH)(C[5]C[5]C)	C(C[5]N[5,5]C[5])(COO)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]O)(CCH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5,5](C[5,5]C[5]N[5])(C[5]C[5]HH)(C[5]C[5]C){1|C<3>,1|O<1>,3|H<1>}	C(C[5]N[5,5]C[5])(COO)(H)	134.8640	0.000	1	134.8640	0.000	1	134.8640	0.000	1	134.8640	0.000	1	126.8375	36.191	4	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,5]	C	3:3:3:	4:3:3:	3:3:1:	N[5,5]-3:C[5]-3:C-3:	C[3x5]-4:C[5,6a]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](N[5,5]C[5,6a]C[3x5])(C[5]N[5,5]O)(CC[6a]H)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C(C[5]N[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](N[5,5]C[5,6a]C[3x5])(C[5]N[5,5]O)(CC[6a]H){1|H<1>,2|C<3>,2|C<4>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5]N[5,5]C[5])(C[6a]C[6a]2)(H)	128.0500	0.000	1	128.0500	0.000	1	128.0500	0.000	1	128.0500	0.000	1	126.8375	36.191	4	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:2:3:	3:3:2:	3:2:1:	N[5,6]-3:C[5]-2:C-3:	C[5,6]-3:C[5]-3:C[6]-2:	C[5]-3:N-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5])(CNO)	N[5,6](C[5,6]C[5]C[6])(C[5]C[5]C)(C[6]C[6])	C(C[5]N[5,6]C[5])(NC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5])(CNO){1|C<3>,2|C<2>}	N[5,6](C[5,6]C[5]C[6])(C[5]C[5]C)(C[6]C[6]){1|C<2>,1|C<3>}	C(C[5]N[5,6]C[5])(NC)(O)	122.3290	0.000	1	122.3290	0.000	1	122.3290	0.000	1	122.3290	0.000	1	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:2:3:	4:3:3:	3:3:1:	N[5,6]-3:N[5]-2:C-3:	C[5,6,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:N-3:O-1:	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CNO)	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]N[5]N[6])(C[5]N[5]C)	C(C[5]N[5,6]N[5])(NC[6a]H)(O)	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CNO){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]N[5]N[6])(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[5]N[5,6]N[5])(NC[6a]H)(O)	124.1520	0.000	1	124.1520	0.000	1	124.1520	0.000	1	124.1520	0.000	1	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:2:3:	4:3:3:	3:4:1:	N[5,6]-3:N[5]-2:C-3:	C[5,6,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:C-4:O-1:	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CCO)	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]N[5]N[6])(C[5]N[5]C)	C(C[5]N[5,6]N[5])(CH3)(O)	C[5](N[5,6]C[5,6,6]C[5,6])(N[5]N[5])(CCO){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]N[5]N[6])(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[5]N[5,6]N[5])(CH3)(O)	125.5030	0.170	2	125.5030	0.029	2	125.5030	0.029	2	125.5030	0.029	2	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	3:3:3:	3:3:2:	N[5,6]-3:C[5]-3:C-3:	C[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:C[6a]-3:Se-2:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]Se)	N[5,6](C[5,6]C[5]C[6])(C[5]C[5]C)(C[6]C[6]H)	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(SeC[6a])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]Se){1|Se<2>,1|H<1>,2|C<3>}	N[5,6](C[5,6]C[5]C[6])(C[5]C[5]C)(C[6]C[6]H){1|Se<2>,1|C<3>,1|O<1>,2|H<1>}	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(SeC[6a])	128.0530	1.000	2	128.0530	1.000	2	128.0530	1.000	2	128.0240	0.502	3	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	3:3:3:	3:3:2:	N[5,6]-3:C[5]-3:C-3:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5]-3:C[6a]-3:Se-2:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]O)(CC[6a]Se)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(C[5]C[5]C)	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(SeC[6a])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]O)(CC[6a]Se){1|Se<2>,3|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(C[5]C[5]C){1|Se<2>,1|O<1>,2|H<1>,3|C<3>}	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(SeC[6a])	127.9660	0.000	1	127.9660	0.000	1	127.9660	0.000	1	128.0240	0.502	3	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	3:3:3:	3:3:4:	N[5,6]-3:C[5]-3:C-3:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5]-3:C-3:C-4:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]H)(CCC)	N[5,6](C[6,6a]C[6,6a]N[6a])(C[5,6]C[6]N[5])(C[5]C[5]C)	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]H)(CCC){1|C<4>,1|N<2>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]N[6a])(C[5,6]C[6]N[5])(C[5]C[5]C){1|C<4>,1|H<1>,4|C<3>}	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	125.2000	0.000	1	125.2000	0.000	1	125.2000	0.000	1	125.2000	0.000	1	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	3:4:3:	3:2:1:	N[5,6]-3:C[5]-3:C-3:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(COO)	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(COO){1|N<2>,1|O<2>,2|F<1>}	N[5,6](C[5,6]N[6]S[5])(B[6]O[6]FF)(C[5]C[5]C){1|C<3>,1|H<1>}	C(C[5]N[5,6]C[5])(OC)(O)	121.6810	0.000	1	121.6810	0.000	1	121.6810	0.000	1	122.6550	1.897	2	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	3:4:3:	3:2:1:	N[5,6]-3:C[5]-3:C-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]Pt)(COO)	N[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]Pt)(COO){1|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]C){1|Pt<5>,1|C<3>,2|H<1>,3|C<4>}	C(C[5]N[5,6]C[5])(OC)(O)	123.6290	0.000	1	123.6290	0.000	1	123.6290	0.000	1	122.6550	1.897	2	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	4:3:3:	3:2:1:	N[5,6]-3:C[5]-3:C-3:	B[6]-4:N[5,6]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5,6]N[5,6]B[6])(C[5]N[5]C)(COO)	N[5,6](B[6]N[5,6]C[6a]2)(N[5,6]B[6]N[5])(C[5]C[5]C)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]N[5,6]B[6])(C[5]N[5]C)(COO){1|B<4>,1|N<3>,2|C<3>}	N[5,6](B[6]N[5,6]C[6a]2)(N[5,6]B[6]N[5])(C[5]C[5]C){1|N<3>,8|C<3>}	C(C[5]N[5,6]C[5])(OC)(O)	125.3775	2.782	2	125.3775	7.742	2	125.3775	7.742	2	125.3775	7.742	2	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	4:3:3:	3:3:1:	N[5,6]-3:C[5]-3:C-3:	C[5,5,6]-4:C[5]-3:C[6]-3:	C[5a]-3:C[5]-3:H-1:	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5]O)(CC[5a]H)	N[5,6](C[5,5,6]C[5,6]N[5]2)(C[5]C[5]C)(C[6]C[6]O)	C(C[5a]C[5a]N[5a])(C[5]N[5,6]C[5])(H)	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5]O)(CC[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5,6](C[5,5,6]C[5,6]N[5]2)(C[5]C[5]C)(C[6]C[6]O){1|C<4>,1|H<1>,1|O<1>,2|O<2>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[5]N[5,6]C[5])(H)	125.3680	0.000	1	125.3680	0.000	1	125.3680	0.000	1	122.7385	13.829	2	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	4:3:3:	3:3:1:	N[5,6]-3:C[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5]-3:N[6]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CN[6]O)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]C)(C[6]C[6]H)	C(C[5]N[5,6]C[5])(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CN[6]O){3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]C)(C[6]C[6]H){2|H<1>,4|C<3>}	C(C[5]N[5,6]C[5])(N[6]C[6,6a]2)(O)	120.1090	0.000	1	120.1090	0.000	1	120.1090	0.000	1	122.7385	13.829	2	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	4:3:3:	3:3:3:	N[5,6]-3:N[5]-3:C-3:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:N-3:C-3:	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CCN)	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6]C[6]N[5])(C[5]N[5]C)	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CCN){1|H<1>,2|C<4>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6]C[6]N[5])(C[5]N[5]C){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	130.3230	0.000	1	130.3230	0.000	1	130.3230	0.000	1	130.3230	0.000	1	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:3:3:	4:4:3:	3:2:1:	N[5,6]-3:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]C)(COO)	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]C)(COO){1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[6]C[6]HH)(C[5]C[5]C){2|H<1>,5|C<3>}	C(C[5]N[5,6]C[5])(OC)(O)	116.2090	0.000	1	116.2090	0.000	1	116.2090	0.000	1	116.2090	0.000	1	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:4:3:	3:3:3:	3:4:3:	N[5,6]-3:C[5]-4:C-3:	C[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:C-4:C-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(CCC)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]C)(C[6]C[6]O)	C(C[5]N[5,6]C[5])(CH3)(CCH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(CCC){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]C)(C[6]C[6]O){2|C<4>,5|C<3>}	C(C[5]N[5,6]C[5])(CH3)(CCH)	125.4830	0.000	1	125.4830	0.000	1	125.4830	0.000	1	126.7520	3.221	2	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:4:3:	3:3:3:	3:4:3:	N[5,6]-3:P[5]-4:C-3:	C[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:C-4:C-3:	C[5](N[5,6]C[5,6]C[6])(P[5]C[5]AuC)(CCC)	N[5,6](C[5,6]C[5]N[6])(C[5]P[5]C)(C[6]C[6]O)	C(C[5]N[5,6]P[5])(CH3)(CCH)	C[5](N[5,6]C[5,6]C[6])(P[5]C[5]AuC)(CCC){1|N<3>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[5]N[6])(C[5]P[5]C)(C[6]C[6]O){1|Au<2>,3|C<3>,3|C<4>}	C(C[5]N[5,6]P[5])(CH3)(CCH)	128.0210	0.000	1	128.0210	0.000	1	128.0210	0.000	1	126.7520	3.221	2	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5,6]	C	3:4:3:	4:4:3:	3:3:1:	N[5,6]-3:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(CC[6a]H)	N[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(CC[6a]H){1|O<2>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HH)(C[5]C[5]C){1|C<4>,1|O<2>,4|H<1>}	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(H)	120.8640	0.000	1	120.8640	0.000	1	120.8640	0.000	1	120.8640	0.000	1	124.6948	11.787	19	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:1:1:	N[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](N[5]C[5]H)(N[5]N[5])(COO)	N[5](C[5]N[5]C)(C[5]N[5]N)(H)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]H)(N[5]N[5])(COO){1|H<1>,1|N<3>}	N[5](C[5]N[5]C)(C[5]N[5]N)(H){1|H<1>}	C(C[5]N[5]2)(O)2	123.1423	2.478	3	123.1423	6.140	3	123.1423	6.140	3	123.1423	6.140	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:2:1:	N[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](N[5]C[5]H)(N[5]N[5])(COO)	N[5](C[5]N[5]C)(C[5]N[5]N)(H)	C(C[5]N[5]2)(OH)(O)	C[5](N[5]C[5]H)(N[5]N[5])(COO){1|H<1>,1|N<3>}	N[5](C[5]N[5]C)(C[5]N[5]N)(H){1|H<1>}	C(C[5]N[5]2)(OH)(O)	124.2552	1.796	6	124.2552	3.224	6	124.2552	3.224	6	124.2552	3.224	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:O-1:	C[5](N[5]C[5]H)(N[5]N[5])(CNO)	N[5](C[5]N[5]C)(C[5]N[5]N)(H)	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO){1|H<1>,1|N<2>}	N[5](C[5]N[5]C)(C[5]N[5]N)(H){1|H<1>}	C(C[5]N[5]2)(NHN)(O)	119.8220	0.000	1	120.4910	0.913	3	120.4910	0.913	3	121.5042	2.403	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:O-1:	C[5](N[5]C[5]H)(N[5]N[5])(CNO)	N[5](C[5]N[5]C)(C[5]N[5]N)(H)	C(C[5]N[5]2)(NHN)(O)	C[5](N[5]C[5]H)(N[5]N[5])(CNO){1|H<1>,1|N<3>}	N[5](C[5]N[5]C)(C[5]N[5]N)(H){1|H<1>}	C(C[5]N[5]2)(NHN)(O)	120.8255	1.074	2	120.4910	0.913	3	120.4910	0.913	3	121.5042	2.403	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]H)(S[5]C[5])(CCH)	N[5](C[5]C[5]O)(C[5]S[5]C)(H)	C(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(CCH){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]C)(H){2|H<1>}	C(C[5]N[5]S[5])(CNO)(H)	122.8160	0.000	1	122.8160	0.000	1	123.0240	0.087	2	121.5042	2.403	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]H)(S[5]C[5])(CCH)	N[5](C[5]C[5]O)(C[5]S[5]C)(H)	C(C[5]N[5]S[5])(CN[6]O)(H)	C[5](N[5]C[5]H)(S[5]C[5])(CCH){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]C)(H){2|H<1>}	C(C[5]N[5]S[5])(CN[6]O)(H)	123.2320	0.000	1	123.2320	0.000	1	123.0240	0.087	2	121.5042	2.403	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(H)	C(C[5]N[5]S[5])(CNS)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(H){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CNS)(CN)	126.0430	0.000	1	126.0430	0.000	1	125.0030	2.163	2	125.0030	2.163	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]C)(H)	C(C[5]N[5]S[5])(CNO)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]C)(H){3|C<3>}	C(C[5]N[5]S[5])(CNO)(CN)	123.9630	0.000	1	123.9630	0.000	1	125.0030	2.163	2	125.0030	2.163	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:3:3:	N[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:N-3:	C[5](N[5]C[5]H)(N[5]N[5])(CNN)	N[5](C[5]N[5]C)2(H)	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)(N[5]N[5])(CNN){1|C<3>,1|H<1>}	N[5](C[5]N[5]C)2(H){1|H<1>}	C(C[5]N[5]2)(NOO)2	123.4700	0.345	4	123.4700	0.119	4	123.4700	0.119	4	123.6638	0.277	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:1:	3:3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:C-3:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(H)	C(C[5]N[5]S[5])(CHO)2	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(H){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CHO)2	124.4390	0.000	1	124.4390	0.000	1	124.4390	0.000	1	123.6638	0.277	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:2:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]N[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5])	C(C[5]N[5]S[5])(CC[6a]N)(H)	C[5](N[5]C[6a]N[5])(S[5]C[5])(CCH){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]){2|H<1>,3|C<3>}	C(C[5]N[5]S[5])(CC[6a]N)(H)	126.0500	0.223	2	126.0500	0.050	2	126.0500	0.050	2	126.0500	0.050	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:2:2:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-2:C-2:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C)	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C){2|C<3>,4|H<1>}	C(C[5]N[5]S[5])(CN)2	126.3280	0.383	2	126.3280	0.147	2	126.3280	0.147	2	126.3280	0.147	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:N-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]N)(N[5]N[5])(CCH)	N[5](C[5]N[5]C)(C[5]N[5]N)(NHH)	C(C[5]N[5]2)(CCH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH){1|H<1>,1|N<3>}	N[5](C[5]N[5]C)(C[5]N[5]N)(NHH){1|H<1>}	C(C[5]N[5]2)(CCH)(H)	127.3825	0.005	2	127.3825	0.000	2	123.3438	4.314	12	123.3199	3.223	17	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:N-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]N)(N[5]N[5])(CCH)	N[5](C[5]N[5]C)(C[5]N[5]N)(NHH)	C(C[5]N[5]2)(CC[5]H)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH){1|H<1>,1|N<3>}	N[5](C[5]N[5]C)(C[5]N[5]N)(NHH){1|H<1>}	C(C[5]N[5]2)(CC[5]H)(H)	122.7887	0.565	9	122.7887	0.319	9	123.3438	4.314	12	123.3199	3.223	17	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[5]-3:C[5]-3:N-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]N)(N[5]N[5])(CCH)	N[5](C[5]N[5]C)(C[5]N[5]N)(NHH)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH){1|H<1>,1|N<3>}	N[5](C[5]N[5]C)(C[5]N[5]N)(NHH){1|H<1>}	C(C[5]N[5]2)(CC[5a]H)(H)	120.2620	0.000	1	120.2620	0.000	1	123.3438	4.314	12	123.3199	3.223	17	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(N[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]C)	C(C[5]N[5]2)(CCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(CCH){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]C){2|H<1>,3|C<3>}	C(C[5]N[5]2)(CCH)(H)	121.6600	0.000	1	121.6600	0.000	1	121.6600	0.000	1	123.3199	3.223	17	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C){2|H<1>,3|C<3>}	C(C[5]N[5]S[5])(CC[6a]O)(H)	124.4120	0.000	1	124.4120	0.000	1	123.6635	0.294	4	123.3199	3.223	17	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C)	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){1|H<1>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C){3|C<3>,3|H<1>}	C(C[5]N[5]S[5])(CCO)(H)	123.2340	0.000	1	123.2340	0.000	1	123.6635	0.294	4	123.3199	3.223	17	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(S[5]S[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]S[5]C)2	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]S[5])(CCH){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]S[5]C)2{2|C<3>,2|H<1>}	C(C[5]N[5]S[5])(CC[6a]O)(H)	123.5040	0.296	2	123.5040	0.087	2	123.6635	0.294	4	123.3199	3.223	17	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:C-2:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C)	C(C[5]N[5]S[5])(CC[5a]O)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]S[5]C){2|H<1>,3|C<3>}	C(C[5]N[5]S[5])(CC[5a]O)(CN)	127.5920	0.000	1	127.5920	0.000	1	126.5010	0.995	3	126.5010	0.995	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:3:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:C-2:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C)	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C){2|C<3>,4|H<1>}	C(C[5]N[5]S[5])(COO)(CN)	125.9555	0.452	2	125.9555	0.204	2	126.5010	0.995	3	126.5010	0.995	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:1:1:	N[5]-3:S[5]-2:C-3:	N[5]-3:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](N[5]N[5]C)(S[5]C[5])(CHH)	N[5](N[5]C[6a]C[5])(C[5]S[5]C)(CCCH)	C(C[5]N[5]S[5])(H)2	C[5](N[5]N[5]C)(S[5]C[5])(CHH){1|C<3>,1|N<2>}	N[5](N[5]C[6a]C[5])(C[5]S[5]C)(CCCH){1|N<2>,2|C<3>}	C(C[5]N[5]S[5])(H)2	125.4520	0.000	1	125.4520	0.000	1	125.4520	0.000	1	125.4520	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:2:2:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-2:C-2:	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC){1|C<3>,1|S<1>}	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH){1|C<3>}	C(C[5]N[5]S[5])(CN)2	128.3410	0.243	4	128.3544	0.045	5	128.3544	0.045	5	128.3544	0.045	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:2:2:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-2:C-2:	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC){2|S<2>}	N[5](C[5]C[5]S)(C[5]S[5]C)(CCHH){1|S<2>}	C(C[5]N[5]S[5])(CN)2	128.4080	0.000	1	128.3544	0.045	5	128.3544	0.045	5	128.3544	0.045	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:O[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(CCHH)	C(C[5]N[5]O[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]N[5]O[5])(CC[5]H)(H)	127.7730	0.000	1	127.7730	0.000	1	127.7730	0.000	1	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6]C)(S[5]C[5,6])(CCH)	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(CC[6]H)(H)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(CCH){1|C<2>,1|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]S[5]C)(CH3){2|C<3>}	C(C[5]N[5]S[5])(CC[6]H)(H)	124.5610	0.000	1	124.5610	0.000	1	124.5610	0.000	1	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(CCH)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CCH)(H)	125.1373	0.659	7	125.1373	0.435	7	124.9363	0.763	25	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CC[5]H)(H)	124.8895	0.216	2	124.8895	0.047	2	124.9363	0.763	25	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(CC[6a]C)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CC[6a]C)(H)	122.6900	0.000	1	122.6900	0.000	1	124.9363	0.763	25	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CC[6a]H)(H)	124.3174	0.751	5	124.3174	0.563	5	124.9363	0.763	25	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CC[5a]H)(H)	126.1040	0.274	2	126.1040	0.075	2	124.9363	0.763	25	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CC[6a]H)(H)	125.1478	0.655	8	125.1478	0.429	8	124.9363	0.763	25	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[4]-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(C[4]C[4]2)(H)	123.3563	0.445	7	123.3563	0.198	7	123.3563	0.198	7	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[4a]-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(C[4a]C[4a]2)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(C[4a]C[4a]2)(H)	124.8456	0.492	12	124.8456	0.242	12	124.8456	0.242	12	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[6]-3:Br-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Br)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Br)	126.9520	0.000	1	126.9520	0.000	1	126.9520	0.000	1	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[6]-3:Cl-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Cl)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Cl)	127.7300	0.000	1	127.7300	0.000	1	127.7300	0.000	1	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[6]-3:H-1:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(C[6]C[6]N[6])(H)	123.6680	0.000	1	123.6680	0.000	1	123.6680	0.000	1	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]C)(S[5]C[5])(CCH)	N[5](C[5]C[5]C)(C[5]S[5]C)(CCHH)	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCH){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CCHH){1|C<4>}	C(C[5]N[5]S[5])(CC[6a]O)(H)	126.0030	0.000	1	126.0030	0.000	1	124.9010	2.429	2	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]C)(S[5]C[5])(CCH)	N[5](C[5]C[5]C)(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(CHN)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCH){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CH3){1|H<1>}	C(C[5]N[5]S[5])(CHN)(H)	123.7990	0.000	1	123.7990	0.000	1	124.9010	2.429	2	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:Se[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH)	C(C[5]Se[5]N[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]Se[5]N[5])(CC[5]H)(H)	125.0720	0.000	1	125.0720	0.000	1	124.4324	0.870	7	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:Se[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH)	C(C[5]Se[5]N[5])(CC[6a]C)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]Se[5]N[5])(CC[6a]C)(H)	123.5950	0.000	1	123.5950	0.000	1	124.4324	0.870	7	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:Se[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH)	C(C[5]Se[5]N[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]Se[5]N[5])(CC[6a]H)(H)	124.4720	1.012	5	124.4720	1.025	5	124.4324	0.870	7	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:Se[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[4]-3:H-1:	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH)	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]Se[5]N[5])(C[4]C[4]2)(H)	122.9355	0.775	4	122.9355	0.600	4	122.9355	0.600	4	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:Se[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[4a]-3:H-1:	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH)	C(C[5]Se[5]N[5])(C[4a]C[4a]2)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[4a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]Se[5]N[5])(C[4a]C[4a]2)(H)	123.7210	0.000	1	123.7210	0.000	1	123.7210	0.000	1	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:1:	N[5]-3:Se[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[6]-3:H-1:	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH)	C(C[5]Se[5]N[5])(C[6]C[6]N[6])(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CC[6]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]Se[5]C)(CCHH){1|H<1>,2|C<3>}	C(C[5]Se[5]N[5])(C[6]C[6]N[6])(H)	121.2720	0.000	1	121.2720	0.000	1	121.2720	0.000	1	124.5828	1.517	64	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[6]-3:S-2:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	128.4500	0.000	1	128.4500	0.000	1	128.4500	0.000	1	128.6830	0.109	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[6]-3:C[5]-3:C-2:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[6]C[6,6a]C[6])(C[5]N[5]S[5])(CN)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[6]C[6,6a]C[6])(C[5]N[5]S[5])(CN)	128.9160	0.000	1	128.9160	0.000	1	128.9160	0.000	1	128.6830	0.109	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:3:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:C-3:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(CC[5]C)(COO)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(CC[5]C)(COO)	128.1235	0.424	2	128.1235	0.179	2	128.1235	0.179	2	128.1235	0.179	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:4:	N[5]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[6]-3:C-4:	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CH3){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(C[6]C[6]N[6])(CC[6a]HH)	129.3380	0.419	2	129.3380	0.175	2	129.3380	0.175	2	129.3380	0.175	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:3:4:	4:3:3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]C)	N[5](C[5]C[5]C)(C[5]S[5]C)(CCHH)	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]C){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CCHH){1|C<4>}	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	126.9400	0.000	1	126.9400	0.000	1	126.9400	0.000	1	126.9400	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:4:3:	3:2:1:	N[5]-3:N[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5])(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[5]N[5]2)(OP)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5])(COO){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){2|C<3>,2|C<4>,2|H<1>}	C(C[5]N[5]2)(OP)(O)	120.0030	0.000	1	120.0030	0.000	1	123.3586	7.547	5	123.3586	7.547	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:4:3:	3:2:1:	N[5]-3:N[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){2|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C){1|H<1>,1|N<2>,3|C<3>}	C(C[5]N[5]2)(OC)(O)	125.9760	0.000	1	124.1975	5.370	4	123.3586	7.547	5	123.3586	7.547	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:4:3:	3:2:1:	N[5]-3:N[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){2|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C){1|H<1>,1|N<3>,3|C<3>}	C(C[5]N[5]2)(OC)(O)	123.6047	2.439	3	124.1975	5.370	4	123.3586	7.547	5	123.3586	7.547	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:4:3:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	C(C[5]N[5]S[5])(CC[6a]O)(H)	125.1815	0.375	4	125.1815	0.141	4	125.1204	0.124	5	125.1204	0.124	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:4:3:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	C(C[5]N[5]S[5])(COO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	C(C[5]N[5]S[5])(COO)(H)	124.8760	0.000	1	124.8760	0.000	1	125.1204	0.124	5	125.1204	0.124	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:4:3:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C[5a]-3:C-2:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CC[5a]C)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	C(C[5]N[5]S[5])(C[5a]N[5a]2)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CC[5a]C){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	C(C[5]N[5]S[5])(C[5a]N[5a]2)(CN)	126.2430	0.000	1	126.2430	0.000	1	126.2430	0.000	1	126.2430	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:4:3:	3:3:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C-3:C-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	C(C[5]N[5]S[5])(COO)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	C(C[5]N[5]S[5])(COO)2	126.5560	0.000	1	126.5560	0.000	1	126.5560	0.000	1	127.5170	1.847	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	3:4:3:	3:3:3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	N[5a]-3:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C)	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]S[5]C){2|C<3>,4|H<1>}	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	128.4780	0.000	1	128.4780	0.000	1	128.4780	0.000	1	127.5170	1.847	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:1:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){2|H<1>}	C(C[5]N[5]2)2(H)	124.1365	0.217	2	124.1365	0.047	2	124.1365	0.047	2	127.2105	6.150	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:1:	3:3:1:	N[5]-3:O[5]-2:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,5]H)(O[5]C[5,5])(CCH)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]C)(H)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5,5]H)(O[5]C[5,5])(CCH){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]O[5])(CC[6a]O)(H)	128.1470	0.000	1	128.1470	0.000	1	128.1470	0.000	1	127.2105	6.150	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:1:	3:3:1:	N[5]-3:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]H)(O[5]C[5])(CCH)	N[5](C[5]C[5]CC)(C[5]O[5]C)(H)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]H)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]C)(H){2|H<1>}	C(C[5]N[5]O[5])(CC[6a]O)(H)	128.9477	0.968	3	128.9477	0.938	3	128.9477	0.938	3	127.2105	6.150	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:1:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](N[5]C[5]H)(S[5]C[5])(CCC)	N[5](C[5]C[5]HH)(C[5]S[5]C)(H)	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[5]H)(S[5]C[5])(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]C)(H){2|H<1>}	C(C[5]N[5]S[5])(COO)(CN)	126.2640	0.000	1	126.2640	0.000	1	126.2640	0.000	1	123.6910	13.241	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:1:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:N-3:N-2:	C[5](N[5]C[5]H)(S[5]C[5])(CNN)	N[5](C[5]C[5]HH)(C[5]S[5]C)(H)	C(C[5]N[5]S[5])(NOO)(NN)	C[5](N[5]C[5]H)(S[5]C[5])(CNN){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]C)(H){2|H<1>}	C(C[5]N[5]S[5])(NOO)(NN)	121.1180	0.000	1	121.1180	0.000	1	121.1180	0.000	1	123.6910	13.241	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:1:	3:4:3:	N[5]-3:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:S-4:C-3:	C[5](N[5]C[5]H)(O[5]C[5])(CCS)	N[5](C[5]C[5]HH)(C[5]O[5]C)(H)	C(C[5]N[5]O[5])(SCOO)(CCO)	C[5](N[5]C[5]H)(O[5]C[5])(CCS){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]C)(H){2|H<1>}	C(C[5]N[5]O[5])(SCOO)(CCO)	126.4390	0.000	1	126.4390	0.000	1	126.4390	0.000	1	126.4390	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:1:	3:4:4:	N[5]-3:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:P-4:P-4:	C[5](N[5]C[5]H)(O[5]C[5])(CPP)	N[5](C[5]C[5]HH)(C[5]O[5]C)(H)	C(C[5]N[5]O[5])(PC[6a]2Pt)2	C[5](N[5]C[5]H)(O[5]C[5])(CPP){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]C)(H){2|H<1>}	C(C[5]N[5]O[5])(PC[6a]2Pt)2	129.4130	0.839	2	129.4130	0.703	2	129.4130	0.703	2	129.4130	0.703	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:2:	3:3:2:	N[5]-3:N[5]-2:C-3:	C[5]-4:C[5]-3:N-2:	C[6a]-3:C[5]-3:N-2:	C[5](N[5]C[5]N)(N[5]C[5])(CC[6a]N)	N[5](C[5]C[5]HH)(C[5]N[5]C)(NO)	C(C[6a]C[6a]2)(C[5]N[5]2)(NO)	C[5](N[5]C[5]N)(N[5]C[5])(CC[6a]N){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(NO){2|H<1>}	C(C[6a]C[6a]2)(C[5]N[5]2)(NO)	120.6220	0.212	2	120.6220	0.045	2	120.6220	0.045	2	120.6220	0.045	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:3:	3:2:1:	N[5]-3:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){1|C<4>,4|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C){1|H<1>,1|N<2>,5|C<3>}	C(C[5]N[5]2)(OC)(O)	122.0780	0.000	1	122.0780	0.000	1	122.0780	0.000	1	122.0780	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:3:	3:3:1:	N[5]-3:O[5]-2:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]C)(O[5]C[5])(CCH)	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]C)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]C)(CC[6a]O){2|H<1>}	C(C[5]N[5]O[5])(CC[6a]O)(H)	128.2465	0.080	2	128.2465	0.006	2	128.2465	0.006	2	126.4480	6.728	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:3:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[5]-3:P-3:	C[5]-3:P-3:H-1:	C[5](N[5]C[5]P)(S[5]C[5])(CHP)	N[5](C[5]C[5]HH)(C[5]S[5]C)(PC[6a]2)	C(C[5]N[5]S[5])(PC[6a]2)(H)	C[5](N[5]C[5]P)(S[5]C[5])(CHP){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]C)(PC[6a]2){2|H<1>}	C(C[5]N[5]S[5])(PC[6a]2)(H)	126.5520	0.000	1	126.5520	0.000	1	126.5520	0.000	1	126.4480	6.728	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:3:	3:3:1:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:N-3:H-1:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CHN)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]C)	C(C[5]N[5]S[5])(NOO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CHN){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]C){3|H<1>,5|C<3>}	C(C[5]N[5]S[5])(NOO)(H)	122.7470	0.000	1	122.7470	0.000	1	122.7470	0.000	1	126.4480	6.728	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:4:	3:2:2:	N[5]-3:S[5]-2:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-2:C-2:	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	N[5](C[5]C[5]HH)(C[5]S[5]C)(CC[6a]CH)	C(C[5]N[5]S[5])(CN)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]C)(CC[6a]CH){2|H<1>}	C(C[5]N[5]S[5])(CN)2	129.1875	0.274	2	129.1875	0.075	2	129.1875	0.075	2	129.1875	0.075	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:4:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]C)(N[5]C[5])(CCH)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5]C)(N[5]C[5])(CCH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH){2|H<1>}	C(C[5]N[5]2)(CC[6a]O)(H)	126.3030	0.000	1	126.3030	0.000	1	126.3030	0.000	1	126.3030	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:4:	3:4:1:	N[5]-3:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](N[5]C[5]C)(N[5]N[5])(CCO)	N[5](C[5]N[5]CC)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(CH3)(O)	C[5](N[5]C[5]C)(N[5]N[5])(CCO){1|C<4>,2|C<3>}	N[5](C[5]N[5]CC)(C[5]N[5]C)(CH3){1|C<3>}	C(C[5]N[5]2)(CH3)(O)	125.5120	0.324	4	125.5120	0.105	4	125.5120	0.105	4	125.5120	0.105	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:3:4:	3:4:4:	N[5]-3:C[5]-2:C-3:	P[5]-4:C[5]-3:C-4:	C[5]-3:C-4:C-4:	C[5](N[5]P[5]C)(C[5]O[5])(CCC)	N[5](P[5]C[6a]O[5]B)(C[5]C[5]C)(CC[6a]HH)	C(C[5]C[5]N[5])(CH3)2	C[5](N[5]P[5]C)(C[5]O[5])(CCC){1|B<4>,1|C<3>}	N[5](P[5]C[6a]O[5]B)(C[5]C[5]C)(CC[6a]HH){2|C<3>}	C(C[5]C[5]N[5])(CH3)2	110.7620	0.000	1	110.7620	0.000	1	110.7620	0.000	1	110.7620	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:2:3:	4:4:3:	3:4:1:	N[5]-3:O[5]-2:C-3:	C[5]-4:P-4:C[5]-3:	C[5]-3:P-4:H-1:	C[5](N[5]C[5]P)(O[5]C[5])(CHP)	N[5](C[5]C[5]HH)(PC[6a]2Pt)(C[5]O[5]C)	C(C[5]N[5]O[5])(PC[6a]2Pt)(H)	C[5](N[5]C[5]P)(O[5]C[5])(CHP){4|H<1>}	N[5](C[5]C[5]HH)(PC[6a]2Pt)(C[5]O[5]C){2|H<1>}	C(C[5]N[5]O[5])(PC[6a]2Pt)(H)	131.0850	0.000	1	131.0850	0.000	1	131.0850	0.000	1	131.0850	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:2:	4:3:4:	3:3:1:	N[5]-3:C-3:O[5]-2:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[6a]-3:Br-1:	C[5](N[5]C[5]S)(CC[6a]Br)(O[5]C[5])	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO)	C(C[5]N[5]O[5])(C[6a]C[6a]2)(Br)	C[5](N[5]C[5]S)(CC[6a]Br)(O[5]C[5]){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO){1|C<4>,1|H<1>}	C(C[5]N[5]O[5])(C[6a]C[6a]2)(Br)	128.4070	0.000	1	128.4070	0.000	1	128.4070	0.000	1	128.4070	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]N[5]H)(COO)	N[5](C[5]C[5]C)(N[5]N[5])(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]N[5]H)(COO){1|Li<5>}	N[5](C[5]C[5]C)(N[5]N[5])(H){1|Li<5>,1|C<3>}	C(C[5]C[5]N[5])(O)2	123.5380	0.021	2	123.5380	0.000	2	123.5380	0.000	2	123.5380	0.000	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N-2:Cl-1:	C[5](C[5]N[5]C)(N[5]O[5]O)(CClN)	N[5](C[5]C[5]C)(O[5]N[5])(O)	C(C[5]C[5]N[5])(NO)(Cl)	C[5](C[5]N[5]C)(N[5]O[5]O)(CClN)	N[5](C[5]C[5]C)(O[5]N[5])(O){1|C<3>}	C(C[5]C[5]N[5])(NO)(Cl)	119.8750	0.000	1	119.8750	0.000	1	119.8750	0.000	1	119.8750	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:1:	3:3:2:	C[5]-3:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:N-3:N-2:	C[5](C[5]N[5]C)(N[5]O[5]O)(CNN)	N[5](C[5]C[5]C)(O[5]N[5])(O)	C(C[5]C[5]N[5])(NHH)(NO)	C[5](C[5]N[5]C)(N[5]O[5]O)(CNN)	N[5](C[5]C[5]C)(O[5]N[5])(O){1|C<3>}	C(C[5]C[5]N[5])(NHH)(NO)	121.5450	0.000	1	121.5450	0.000	1	121.5450	0.000	1	121.5450	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:1:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:H-1:	C[5]-3:N-3:N-3:	C[5](N[5]C[5]H)(N[5]N[5]H)(CNN)	N[5](C[5]N[5]C)(N[5]C[5])(H)	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)(N[5]N[5]H)(CNN){1|C<3>}	N[5](C[5]N[5]C)(N[5]C[5])(H){1|C<3>,1|H<1>}	C(C[5]N[5]2)(NOO)2	128.3237	0.440	4	128.3237	0.194	4	128.3237	0.194	4	128.3237	0.194	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]Ru)(N[5]N[5]C)(COO)	N[5](C[5]C[5]C)(N[5]N[5])(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(COO){1|C<3>}	N[5](C[5]C[5]C)(N[5]N[5])(CH3){1|Ru<9>,1|C<3>}	C(C[5]C[5]N[5])(OC)(O)	118.7580	0.000	1	118.7580	0.000	1	118.7580	0.000	1	118.7580	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(N[5]N[5])(CCHH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]H){1|C<3>}	N[5](C[5]C[5]C)(N[5]N[5])(CCHH){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	123.9370	0.000	1	123.9370	0.000	1	123.1466	0.294	5	123.3071	6.842	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(N[5]N[5])(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]H){1|C<3>}	N[5](C[5]C[5]C)(N[5]N[5])(CH3){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	123.0843	0.297	3	122.9490	0.132	4	123.1466	0.294	5	123.3071	6.842	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(N[5]N[5])(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]H){1|C<4>}	N[5](C[5]C[5]C)(N[5]N[5])(CH3){1|C<4>,1|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	122.5430	0.000	1	122.9490	0.132	4	123.1466	0.294	5	123.3071	6.842	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:N-3:O-1:	C[5](C[5]N[5]Ru)(N[5]N[5]C)(CNO)	N[5](C[5]C[5]C)(N[5]N[5])(CH3)	C(C[5]C[5]N[5])(NC[6]Ru)(O)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(CNO){1|C<3>}	N[5](C[5]C[5]C)(N[5]N[5])(CH3){1|Ru<9>,1|C<3>}	C(C[5]C[5]N[5])(NC[6]Ru)(O)	131.7170	0.000	1	131.7170	0.000	1	131.7170	0.000	1	123.3071	6.842	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:Ge[5]-2:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](C[5]C[5]C)(Ge[5]N[5])(CC3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>}	N[5](C[5]C[5]C)(Ge[5]N[5])(CC3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.8505	0.035	2	122.8505	0.001	2	122.2203	0.301	7	123.3071	6.842	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5]-3:Ge[5]-2:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](C[5]C[5]C)(Ge[5]N[5])(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>}	N[5](C[5]C[5]C)(Ge[5]N[5])(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.9682	0.415	5	121.9682	0.173	5	122.2203	0.301	7	123.3071	6.842	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:2:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[6a]-3:N-2:	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]N)	N[5](C[5]C[5]C)(N[5]N[5])(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NN)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]N){1|C<3>}	N[5](C[5]C[5]C)(N[5]N[5])(CH3){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NN)	123.6770	0.000	1	123.6770	0.000	1	123.6770	0.000	1	132.6297	60.320	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:C-3:C-2:	C[5](N[5]N[5]Ru)(N[5]N[5]C)(CCC)	N[5](C[5]N[5]C)(N[5]N[5])(CCHO)	C(C[5]N[5]2)(CRuC)(CN)	C[5](N[5]N[5]Ru)(N[5]N[5]C)(CCC)	N[5](C[5]N[5]C)(N[5]N[5])(CCHO){1|Ru<8>}	C(C[5]N[5]2)(CRuC)(CN)	137.5610	0.000	1	137.5610	0.000	1	137.1060	0.414	2	132.6297	60.320	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:C-3:C-2:	C[5](N[5]N[5]Ru)(N[5]N[5]C)(CCC)	N[5](C[5]N[5]C)(N[5]N[5])(CH3)	C(C[5]N[5]2)(CRuC)(CN)	C[5](N[5]N[5]Ru)(N[5]N[5]C)(CCC)	N[5](C[5]N[5]C)(N[5]N[5])(CH3){1|Ru<8>}	C(C[5]N[5]2)(CRuC)(CN)	136.6510	0.000	1	136.6510	0.000	1	137.1060	0.414	2	132.6297	60.320	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[5]-3:C-3:	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[5]C)	N[5](C[5]C[5]C)(N[5]N[5])(CH3)	C(C[5]C[5]N[5])2(CC[5]2)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[5]C){1|C<4>}	N[5](C[5]C[5]C)(N[5]N[5])(CH3){1|C<4>,1|H<1>}	C(C[5]C[5]N[5])2(CC[5]2)	122.5535	0.554	4	122.5535	0.307	4	122.5535	0.307	4	123.8320	8.403	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:2:4:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-2:C-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]2)	N[5](C[5]C[5]C)(N[5]N[5])(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[6a]2){1|C<3>}	N[5](C[5]C[5]C)(N[5]N[5])(CH3){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	128.9460	0.000	1	128.9460	0.000	1	128.9460	0.000	1	123.8320	8.403	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(O)2	120.6800	0.588	3	121.8401	1.047	8	121.9104	0.896	10	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Cd<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Cd<6>,1|C<3>}	C(C[5]C[5]N[5])(O)2	122.5300	0.000	1	121.8401	1.047	8	121.9104	0.896	10	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Co<6>,1|C<3>}	C(C[5]C[5]N[5])(O)2	122.6700	0.288	2	121.8401	1.047	8	121.9104	0.896	10	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Fe<6>,1|C<3>}	C(C[5]C[5]N[5])(O)2	122.5050	0.000	1	121.8401	1.047	8	121.9104	0.896	10	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Mn<6>,1|C<3>}	C(C[5]C[5]N[5])(O)2	122.3060	0.000	1	121.8401	1.047	8	121.9104	0.896	10	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Ca<8>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|Ca<8>,1|C<3>}	C(C[5]C[5]N[5])(O)2	121.6730	0.000	1	121.6730	0.000	1	121.9104	0.896	10	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]H)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]H)(N[5]C[5]H)(COO){2|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){2|H<1>}	C(C[5]C[5]N[5])(O)2	122.7100	0.000	1	122.7100	0.000	1	121.9104	0.896	10	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	N[5](N[5]C[5]Co)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Co<6>,1|C<3>}	N[5](N[5]C[5]Co)(C[5]C[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(O)2	121.4510	0.000	1	121.4510	0.000	1	121.2905	0.196	4	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	N[5](N[5]C[5]Mn)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Mn<6>,1|C<3>}	N[5](N[5]C[5]Mn)(C[5]C[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(O)2	121.5410	0.000	2	121.5410	0.000	2	121.2905	0.196	4	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	N[5](N[5]C[5]Ni)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(O)2	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Ni<6>,1|C<3>}	N[5](N[5]C[5]Ni)(C[5]C[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(O)2	120.6290	0.000	1	120.6290	0.000	1	121.2905	0.196	4	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:O-1:O-1:	C[5](N[5]C[5,6a]H)2(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5,6a]H)2(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){2|C<3>,2|H<1>}	C(C[5]N[5]2)(O)2	125.4218	0.293	6	125.4218	0.086	6	125.4218	0.086	6	122.8398	3.543	20	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-2:H-1:	C[5](C[5]N[5]H)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(NN)(H)	C[5](C[5]N[5]H)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){2|H<1>}	C(C[5]C[5]N[5])(NN)(H)	122.7700	0.000	1	122.7700	0.000	1	122.7700	0.000	1	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OH)(O)	121.4190	0.468	3	121.8210	0.769	20	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Ca<7>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Ca<7>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	121.4060	0.894	2	121.8210	0.769	20	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Cd<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Cd<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	120.4510	0.000	1	121.8210	0.769	20	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Co<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	122.3830	1.027	7	121.8210	0.769	20	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Fe<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	121.4695	0.227	2	121.8210	0.769	20	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Mn<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	121.7315	0.710	4	121.8210	0.769	20	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Ni<6>,1|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|Ni<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	122.3540	0.000	1	121.8210	0.769	20	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(H)	C(C[5]C[5]N[5])(OMg)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OMg)(O)	118.0720	0.211	2	118.0720	0.044	2	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(OBe)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(OBe)(O)	117.4090	0.000	1	117.4090	0.000	1	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Cd<6>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|Cd<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	119.9400	0.006	2	120.6264	2.007	8	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|Co<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	121.8780	2.482	2	120.6264	2.007	8	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|Fe<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	119.6990	0.390	2	120.6264	2.007	8	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|Mn<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	120.0720	0.000	1	120.6264	2.007	8	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Os<6>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|Os<6>,1|C<3>}	C(C[5]C[5]N[5])(OH)(O)	121.9050	0.000	1	120.6264	2.007	8	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(OMg)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){2|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OMg)(O)	119.4900	1.211	2	119.4900	1.465	2	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(H){1|Co<6>,3|C<3>}	C(C[5]C[5]N[5])(OH)(O)	121.3690	0.000	1	121.5543	0.075	3	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(H){1|Fe<6>,3|C<3>}	C(C[5]C[5]N[5])(OH)(O)	121.4240	0.000	1	121.5543	0.075	3	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]C)(H){1|Mn<6>,3|C<3>}	C(C[5]C[5]N[5])(OH)(O)	121.8700	0.000	1	121.5543	0.075	3	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]H)(N[5]C[5]H)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]H)(N[5]C[5]H)(COO){2|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){2|H<1>}	C(C[5]C[5]N[5])(OH)(O)	121.2850	0.464	2	121.2850	0.215	2	121.0841	2.177	38	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:N[5]-3:O-1:	C[5]-3:O-2:O-1:	C[5](C[5]O[5]O)(N[5]N[5]O)(COO)	N[5](C[5]C[5]C)(N[5]O[5]C)(O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]O[5]O)(N[5]N[5]O)(COO){1|C<4>}	N[5](C[5]C[5]C)(N[5]O[5]C)(O){1|O<1>}	C(C[5]C[5]N[5])(OC)(O)	122.4360	0.000	1	122.4360	0.000	1	122.4360	0.000	1	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	N[5](N[5]C[5]Co)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Co<6>,1|C<3>}	N[5](N[5]C[5]Co)(C[5]C[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OH)(O)	121.6075	0.011	2	121.6075	0.000	2	120.6530	2.929	4	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	N[5](N[5]C[5]Sr)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Sr<8>,1|C<3>}	N[5](N[5]C[5]Sr)(C[5]C[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OH)(O)	118.0950	0.000	1	118.0950	0.000	1	120.6530	2.929	4	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	N[5](N[5]C[5]Zn)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Zn<6>,1|C<3>}	N[5](N[5]C[5]Zn)(C[5]C[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OH)(O)	121.3020	0.000	1	121.3020	0.000	1	120.6530	2.929	4	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](N[5]C[5,6a]Cd)(N[5]C[5,6a]H)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(OCd)(O)	C[5](N[5]C[5,6a]Cd)(N[5]C[5,6a]H)(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Cd<6>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(OCd)(O)	124.8865	2.689	2	124.8865	7.231	2	125.3470	3.293	5	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](N[5]C[5,6a]Mn)(N[5]C[5,6a]H)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(OMn)(O)	C[5](N[5]C[5,6a]Mn)(N[5]C[5,6a]H)(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Mn<6>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(OMn)(O)	124.7205	0.069	2	124.7205	0.005	2	125.3470	3.293	5	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(ONi)(O)	C[5](N[5]C[5,6a]Ni)(N[5]C[5,6a]H)(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Ni<6>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(ONi)(O)	127.5210	0.000	1	127.5210	0.000	1	125.3470	3.293	5	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-2:H-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NN)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|C<4>,1|H<1>}	C(C[5]N[5]2)(NN)(H)	122.3710	0.000	1	122.3710	0.000	1	125.0433	5.358	3	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-2:H-1:	C[5](N[5]C[5]H)2(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NN)(H)	C[5](N[5]C[5]H)2(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){2|H<1>}	C(C[5]N[5]2)(NN)(H)	126.3795	0.064	2	126.3795	0.004	2	125.0433	5.358	3	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:O-2:O-1:	C[5](N[5]C[5]Co)(N[5]C[5]H)(COO)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(OCo)(O)	C[5](N[5]C[5]Co)(N[5]C[5]H)(COO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|Co<6>,1|H<1>}	C(C[5]N[5]2)(OCo)(O)	127.6600	0.000	1	127.6600	0.000	1	127.6600	0.000	1	121.8592	5.152	53	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-2:C-2:	C[5](N[5]C[5,6a]C[6a])(N[5]C[5,6a]H)(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5,6a]C[6a])(N[5]C[5,6a]H)(CCC){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|H<1>,3|C<3>}	C(C[5]N[5]2)(CN)2	124.7700	0.000	1	124.7700	0.000	1	124.7700	0.000	1	127.0420	10.324	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:O-2:N-2:	C[5](N[5]C[5,6a]Zn)(N[5]C[5,6a]H)(CNO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(OZn)(NO)	C[5](N[5]C[5,6a]Zn)(N[5]C[5,6a]H)(CNO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Zn<5>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(OZn)(NO)	129.3140	0.000	1	129.3140	0.000	1	129.3140	0.000	1	127.0420	10.324	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(CCO)(H)	126.7720	0.141	2	126.7720	0.020	2	125.1080	6.821	5	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(CC[5a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(CC[5a]O)(H)	125.5730	0.000	1	125.5730	0.000	1	125.1080	6.821	5	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(CN[6]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(CN[6]O)(H)	125.8870	0.000	1	125.8870	0.000	1	125.1080	6.821	5	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(COO)(H)	120.5360	0.000	1	120.5360	0.000	1	125.1080	6.821	5	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:Cl-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[5]Cl)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[5]Cl){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[5]C[5,6]C[5])(Cl)	123.7680	0.310	2	123.7680	0.096	2	123.7680	0.096	2	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[5a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[5a]H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(H)	128.6480	0.000	1	128.6480	0.000	1	128.6480	0.000	1	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:Br-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]Br)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(Br)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]Br){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(Br)	125.3575	0.233	4	125.3575	0.054	4	125.3575	0.054	4	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]Cl)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(Cl)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]Cl){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(Cl)	125.1935	0.030	2	125.1935	0.001	2	125.1935	0.001	2	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	129.6554	0.833	5	129.2713	1.441	6	129.2713	1.441	6	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]H){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	127.3510	0.000	1	129.2713	1.441	6	129.2713	1.441	6	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:I-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]I)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(I)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]I){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(I)	125.4420	0.000	1	125.4420	0.000	1	125.4420	0.000	1	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	129.8160	0.000	1	129.8160	0.000	1	129.8160	0.000	1	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	130.3460	0.000	1	130.3460	0.000	1	130.3460	0.000	1	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH){1|C<4>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|C<4>}	C(C[5]C[5]N[5])(CNO)(H)	127.3880	0.033	2	127.3880	0.001	2	127.5438	0.304	6	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH){1|O<1>,1|O<2>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>}	C(C[5]C[5]N[5])(COO)(H)	128.3450	0.000	1	128.3450	0.000	1	127.5438	0.304	6	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]H)(N[5]C[5]H)(CCH){1|C<4>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	C(C[5]C[5]N[5])(CNO)(H)	127.0745	0.433	2	127.0745	0.188	2	127.5438	0.304	6	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCH)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(COO)(H)	127.9930	0.000	1	127.9930	0.000	1	127.5438	0.304	6	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]H){1|C<2>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<2>,1|C<4>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	127.7400	0.000	1	128.9573	1.870	3	130.9316	3.598	8	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]H){1|C<4>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|C<4>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	128.6950	0.000	1	128.9573	1.870	3	130.9316	3.598	8	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]H){1|H<1>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	130.4370	0.000	1	128.9573	1.870	3	130.9316	3.598	8	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]N[5]O)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]H){1|C<4>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	131.7820	0.583	3	132.1162	0.683	5	130.9316	3.598	8	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]N[5]O)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]H){1|H<1>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	132.6175	1.102	2	132.1162	0.683	5	130.9316	3.598	8	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:O-1:	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(NHH)(O)	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO){2|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|H<1>,1|N<3>}	C(C[5]C[5]N[5])(NHH)(O)	127.6960	2.704	2	127.6960	7.311	2	127.6960	7.311	2	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[5a]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[5a]H){1|C<4>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|C<4>}	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(H)	127.0320	0.000	1	127.0320	0.000	1	128.2086	4.550	5	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[5a]H)	N[5](C[5]C[5]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[5a]H){1|C<4>}	N[5](C[5]C[5]C)2(H){1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.4740	0.000	2	126.4740	0.000	2	128.2086	4.550	5	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[5a]H)	N[5](C[5]C[5]C)(C[5]N[5]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[5a]H){1|H<1>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	130.5315	0.073	2	130.5315	0.005	2	128.2086	4.550	5	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	N[5]-3:C[5]-3:H-1:	C[5]-3:N-3:O-1:	C[5](C[5]C[5]H)(N[5]N[5]H)(CNO)	N[5](N[5]C[5]Ni)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(NHN)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(CNO){1|Ni<6>,1|C<3>}	N[5](N[5]C[5]Ni)(C[5]C[5]C)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(NHN)(O)	118.3010	0.551	6	118.3010	0.304	6	118.3010	0.304	6	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(CC[5a]H)(H)	124.6670	0.000	1	124.6670	0.000	1	124.2126	2.200	9	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[5]O)(H)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Co<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(CC[5]O)(H)	123.6412	0.668	6	123.6412	0.446	6	124.2126	2.200	9	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]H)2(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[6a]H)(H)	C[5](N[5]C[5,6a]H)2(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){2|C<3>,2|H<1>}	C(C[5]N[5]2)(CC[6a]H)(H)	125.6995	2.963	2	125.6995	8.782	2	124.2126	2.200	9	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Co)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NC[6a]Co)(H)	C[5](N[5]C[5]Co)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|Co<6>,1|H<1>}	C(C[5]N[5]2)(NC[6a]Co)(H)	127.9350	0.000	1	127.9350	0.000	1	131.4270	4.107	25	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Co)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NCoC)(H)	C[5](N[5]C[5]Co)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|Co<6>,1|H<1>}	C(C[5]N[5]2)(NCoC)(H)	134.1925	0.721	2	134.1925	0.519	2	131.4270	4.107	25	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Fe)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NC[6a]Fe)(H)	C[5](N[5]C[5]Fe)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|Fe<6>,1|H<1>}	C(C[5]N[5]2)(NC[6a]Fe)(H)	129.1373	1.514	6	129.1373	2.294	6	131.4270	4.107	25	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Fe)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NFeC)(H)	C[5](N[5]C[5]Fe)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|Fe<6>,1|H<1>}	C(C[5]N[5]2)(NFeC)(H)	132.6128	0.426	13	132.6128	0.181	13	131.4270	4.107	25	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Ru)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NC[6a]Ru)(H)	C[5](N[5]C[5]Ru)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|Ru<9>,1|H<1>}	C(C[5]N[5]2)(NC[6a]Ru)(H)	131.4010	0.000	1	131.4010	0.000	1	131.4270	4.107	25	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Ru)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NRuO)(H)	C[5](N[5]C[5]Ru)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|Ru<6>,1|H<1>}	C(C[5]N[5]2)(NRuO)(H)	129.5815	0.595	2	129.5815	0.354	2	131.4270	4.107	25	127.8252	16.945	84	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:2:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:C-2:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CN)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]C){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CN)	127.3940	0.000	1	127.3940	0.000	1	127.3940	0.000	1	125.2160	14.274	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:2:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:N-2:	C[5](C[5]S[5]H)(N[5]C[5]H)(CCN)	N[5](C[5]C[5]C)(C[5]S[5]N)(H)	C(C[5]C[5]N[5])(COO)(NO)	C[5](C[5]S[5]H)(N[5]C[5]H)(CCN){1|N<3>}	N[5](C[5]C[5]C)(C[5]S[5]N)(H){1|H<1>}	C(C[5]C[5]N[5])(COO)(NO)	119.6320	0.000	1	119.6320	0.000	1	119.6320	0.000	1	125.2160	14.274	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:2:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:O-2:	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO)	N[5](C[5]C[5]C)(C[5]N[5]H)(H)	C(C[5]C[5]N[5])(NHH)(OBi)	C[5](C[5]N[5]N)(N[5]C[5]H)(CNO){2|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(H){1|H<1>,1|N<3>}	C(C[5]C[5]N[5])(NHH)(OBi)	127.6600	0.000	1	127.6600	0.000	1	127.6600	0.000	1	125.2160	14.274	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:N-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCN)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(COO)(NN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|C<4>,1|H<1>}	C(C[5]N[5]2)(COO)(NN)	126.1780	0.000	1	126.1780	0.000	1	126.1780	0.000	1	125.2160	14.274	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5]-3:N[5]-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](CC[6a]C[5])(C[5]C[5]H)(N[5]C[5]H){1|H<1>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|H<1>}	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	125.2250	0.000	1	125.2250	0.000	1	125.2250	0.000	1	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5]-3:N[5]-3:	C[5]-3:C[5]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]H)(N[5]C[5]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]H)(N[5]C[5]H){1|H<1>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.7255	0.375	2	125.7255	0.141	2	125.7255	0.141	2	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]C)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]C){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(CCH)	123.3300	0.000	1	123.3300	0.000	1	123.3300	0.000	1	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CCO)(COO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(CCO)(COO)	128.5290	0.000	1	128.5290	0.000	1	128.5290	0.000	1	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:N-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCN){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	127.5430	0.000	1	127.5430	0.000	1	127.5430	0.000	1	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]C[5]){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|O<1>,3|C<3>}	C(C[5]C[5]N[5])2(C[6a]C[6a]2)	127.5960	0.000	1	127.5960	0.000	1	127.5960	0.000	1	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:C-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCC)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(CC[6a]O)(COO)	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCC){1|C<2>,1|O<1>,2|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<2>,1|C<3>}	C(C[5]C[5]N[5])(CC[6a]O)(COO)	125.6860	0.000	1	125.6860	0.000	1	125.6860	0.000	1	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:O-3:	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[5]H)(OCo2)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Co<6>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(CC[5]H)(OCo2)	126.3897	0.539	6	126.3897	0.290	6	126.3897	0.290	6	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5](N[5]C[5,6a]Fe)(N[5]C[5,6a]H)(CC[6a]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[6a]C[6a]2)(C[5]N[5]2)2	C[5](N[5]C[5,6a]Fe)(N[5]C[5,6a]H)(CC[6a]C[5]){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Fe<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)2	122.7370	0.484	2	122.7370	0.234	2	122.7370	0.234	2	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:N-3:	C[5](N[5]C[5]H)(N[5]N[5]H)(CNN)	N[5](C[5]C[5a]N[5])(C[5]N[5]C)(H)	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)(N[5]N[5]H)(CNN){1|C<3>}	N[5](C[5]C[5a]N[5])(C[5]N[5]C)(H){1|C<3>,1|H<1>,1|N<2>}	C(C[5]N[5]2)(NOO)2	126.7860	0.000	1	126.7860	0.000	1	126.9622	0.155	5	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:N-3:N-3:	C[5](N[5]C[5]H)(N[5]N[5]H)(CNN)	N[5](C[5]N[5]C)2(H)	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)(N[5]N[5]H)(CNN){1|C<3>}	N[5](C[5]N[5]C)2(H){1|H<1>}	C(C[5]N[5]2)(NOO)2	127.0062	0.440	4	127.0062	0.193	4	126.9622	0.155	5	126.0944	2.420	21	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:C-4:	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[5]C)	N[5](C[5]C[5]C)2(H)	C(C[5]C[5]N[5])2(CF3)	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[5]C){1|Re<6>,1|C<3>,1|H<1>}	N[5](C[5]C[5]C)2(H){1|Re<6>,2|H<1>}	C(C[5]C[5]N[5])2(CF3)	128.0090	0.000	1	128.0090	0.000	1	128.0090	0.000	1	126.1018	2.357	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:4:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[6a]-3:C[5]-3:C-4:	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]C)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CH3)	C[5](C[5]C[5]C)(N[5]C[5]H)(CC[6a]C){1|C<4>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|C<4>}	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CH3)	123.9200	0.000	1	123.9200	0.000	1	123.9200	0.000	1	126.1018	2.357	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:4:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:N-3:C-4:	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(NCuC)(CH3)	C[5](N[5]C[5,6a]Cu)(N[5]C[5,6a]H)(CCN){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Cu<5>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(NCuC)(CH3)	126.1865	1.002	2	126.1865	1.004	2	126.1933	0.502	3	126.1018	2.357	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:4:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:N-3:C-4:	C[5](N[5]C[5,6a]Hg)(N[5]C[5,6a]H)(CCN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)	C(C[5]N[5]2)(NHgC)(CH3)	C[5](N[5]C[5,6a]Hg)(N[5]C[5,6a]H)(CCN){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H){1|Hg<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(NHgC)(CH3)	126.2070	0.000	1	126.2070	0.000	1	126.1933	0.502	3	126.1018	2.357	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(CCCH)(H)	125.6155	0.098	2	125.6155	0.010	2	125.6550	0.006	4	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(CH3)(H)	125.6945	0.054	2	125.6945	0.003	2	125.6550	0.006	4	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CHS)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CHS){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	127.7824	0.730	5	127.7824	0.533	5	127.7824	0.533	5	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCH){1|C<3>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>}	C(C[5]C[5]N[5])(CH3)(H)	127.8325	0.469	2	127.8325	0.220	2	127.8325	0.220	2	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-1:	C[5]-3:C-4:O-1:	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CCO)	N[5](C[5]C[5]H)(C[5]N[5]C)(C)	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CCO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(C){1|Ir<8>,1|H<1>}	C(C[5]N[5]2)(CCHH)(O)	123.9490	0.000	1	123.9490	0.000	1	123.9490	0.000	1	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](N[5]C[5]H)2(CCH)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CH3)(H)	C[5](N[5]C[5]H)2(CCH){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){2|H<1>}	C(C[5]N[5]2)(CH3)(H)	126.4215	0.619	2	126.4215	0.383	2	126.5620	0.156	4	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](N[5]C[5]H)2(CCH)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CHHN)(H)	C[5](N[5]C[5]H)2(CCH){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){2|H<1>}	C(C[5]N[5]2)(CHHN)(H)	126.7025	0.087	2	126.7025	0.008	2	126.5620	0.156	4	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCO)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|C<4>,1|H<1>}	C(C[5]N[5]2)(CCHH)(O)	123.1460	0.000	1	123.1460	0.000	1	123.0755	0.010	2	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(CCO)	N[5](C[5]C[5]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[6a]CH)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(CCO){2|C<3>,2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(H){1|C<3>,1|H<1>}	C(C[5]N[5]2)(CC[6a]CH)(O)	123.0050	0.000	1	123.0050	0.000	1	123.0755	0.010	2	126.3081	2.753	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:1:	3:4:4:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCC)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5])(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCC){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5])(CH3)2	123.6070	0.000	1	123.6070	0.000	1	123.6070	0.000	1	123.6070	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:1:1:	C[5,6]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]O)(CHH)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC)	C(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]O)(CHH){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC){1|C<4>,1|O<2>}	C(C[5]C[5,6]N[5])(H)2	127.9190	0.000	1	127.9190	0.000	1	127.9190	0.000	1	128.7475	1.373	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:S-1:S-1:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CSS)	N[5](C[6a]C[6a]2)(C[5]N[5]C)(N[5]C[5])	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CSS){1|N<3>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]C)(N[5]C[5]){1|N<3>,2|H<1>,3|C<3>}	C(C[5]N[5]2)(S)2	129.5760	0.000	1	129.5760	0.000	1	129.5760	0.000	1	128.7475	1.373	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]O)(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(OH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]C)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]N[5])(OC)(O)	123.3180	0.000	1	123.3180	0.000	1	123.3180	0.000	1	123.3180	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC)	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC){2|C<3>}	C(C[5]C[5,6a]N[5])(COO)(H)	120.8960	0.000	1	120.8960	0.000	1	120.8960	0.000	1	122.0527	1.868	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	121.7010	0.000	1	121.7010	0.000	1	121.7010	0.000	1	122.0527	1.868	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[5]-3:C-3:O-1:	C[5](N[5]C[5]Pd)(N[5]C[5]O)(CCO)	N[5](C[5]C[5]H)(C[5]N[5]C)(OC)	C(C[5]N[5]2)(CHN)(O)	C[5](N[5]C[5]Pd)(N[5]C[5]O)(CCO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(OC){1|Pd<4>,1|H<1>}	C(C[5]N[5]2)(CHN)(O)	123.5610	0.000	1	123.5610	0.000	1	123.5610	0.000	1	122.0527	1.868	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:N[5]-2:	C[6a]-3:C[5]-3:O-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[6a]O)	N[5](C[6a]C[6a]2)(C[5]N[5]C)(N[5]C[5])	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[6a]O){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]C)(N[5]C[5]){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	130.1570	0.000	1	130.1570	0.000	1	130.1570	0.000	1	130.1570	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:3:3:	N[5,6]-3:N[5]-3:C-3:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:C[6a]-3:N-3:	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CC[6a]N)	N[5](C[5]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5,6])	C(C[5]N[5,6]N[5])(C[6a]C[6a]2)(NC[6a]C)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CC[6a]N){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5,6]){2|Br<1>,2|C<3>,2|C<4>}	C(C[5]N[5,6]N[5])(C[6a]C[6a]2)(NC[6a]C)	128.1900	0.000	1	128.1900	0.000	1	128.1900	0.000	1	126.9805	2.926	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:3:3:	N[5,6]-3:N[5]-3:C-3:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:N-3:C-3:	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CCN)	N[5](C[5]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5,6])	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CCN){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5]N[5,6]C)(C[6a]C[6a]2)(N[5]C[5,6]){2|Br<1>,2|C<3>,2|C<4>}	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	125.7710	0.000	1	125.7710	0.000	1	125.7710	0.000	1	126.9805	2.926	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:2:	3:4:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[5]-3:C-4:O-1:	C[5](C[5]N[5]C)(N[5]C[5]O)(CCO)	N[5](C[5]C[5]C)(C[5]N[5]C)(OH)	C(C[5]C[5]N[5])(CH3)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(CCO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]C)(OH){1|C<4>,1|H<1>}	C(C[5]C[5]N[5])(CH3)(O)	126.4320	0.000	1	126.4320	0.000	1	126.4320	0.000	1	126.4320	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:1:1:	C[5,5a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:H-1:H-1:	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(CHH)	N[5](C[5]C[5,5a]C)(C[5]N[5,5a]O)(C[6a]C[6a]2)	C(C[5]C[5,5a]N[5])(H)2	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(CHH){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5a]C)(C[5]N[5,5a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5]C[5,5a]N[5])(H)2	127.0880	0.000	1	127.0880	0.000	1	127.0880	0.000	1	125.3034	4.037	15	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:1:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CHH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C(C[5]C[5,6a]N[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CHH){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5])(H)2	123.6330	0.000	1	123.6330	0.000	1	123.6330	0.000	1	125.3034	4.037	15	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:1:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(CHH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(CHH){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O){2|H<1>,4|C<3>}	C(C[5]C[5]N[5])(H)2	126.8850	0.000	1	126.8850	0.000	1	126.8850	0.000	1	125.3034	4.037	15	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(COO){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<3>,3|C<4>}	C(C[5]N[5]2)(O)2	122.5457	2.790	3	122.5457	7.781	3	124.6220	6.632	7	125.3034	4.037	15	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])2(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO){2|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C){3|C<3>,3|C<4>}	C(C[5]N[5]2)(O)2	126.3695	0.466	2	126.3695	0.217	2	124.6220	6.632	7	125.3034	4.037	15	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])2(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(O)2	125.9890	1.110	2	125.9890	1.232	2	124.6220	6.632	7	125.3034	4.037	15	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:S-1:S-1:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CSS)	N[5](C[6a]C[6a]2)(C[5]N[5]C)(C[5]N[5]N)	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CSS){1|N<3>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]C)(C[5]N[5]N){2|H<1>,3|C<3>}	C(C[5]N[5]2)(S)2	124.4060	0.000	1	124.4060	0.000	1	125.9182	0.777	5	125.3034	4.037	15	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:S-1:S-1:	C[5](N[5]C[6a]C[5])2(CSS)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])2(CSS){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(S)2	126.2963	0.287	4	126.2963	0.083	4	125.9182	0.777	5	125.3034	4.037	15	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]Mn)(C[5]C[5]C)	C(C[5]C[5]N[5])(OH)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(COO){1|Mn<8>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Mn)(C[5]C[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5])(OH)(O)	125.5000	0.000	1	125.5000	0.000	1	125.5000	0.000	1	126.7402	5.946	19	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-2:H-1:	C[5](N[5]C[6a]C[5])2(CHN)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(NC[6a])(H)	C[5](N[5]C[6a]C[5])2(CHN){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(NC[6a])(H)	126.4775	3.828	2	126.4775	14.650	2	126.7908	6.769	12	126.7402	5.946	19	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-2:H-1:	C[5](N[5]C[6a]C[5])2(CHN)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(NN)(H)	C[5](N[5]C[6a]C[5])2(CHN){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(NN)(H)	126.8535	2.573	10	126.8535	6.619	10	126.7908	6.769	12	126.7402	5.946	19	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:P-2:O-1:	C[5](N[5]C[6a]C[5])2(COP)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(PGe)(O)	C[5](N[5]C[6a]C[5])2(COP){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(PGe)(O)	126.2695	3.833	2	126.2695	14.694	2	126.3650	6.659	4	126.7402	5.946	19	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:P-2:O-1:	C[5](N[5]C[6a]C[5])2(COP)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(PSn)(O)	C[5](N[5]C[6a]C[5])2(COP){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(PSn)(O)	126.4605	2.290	2	126.4605	5.246	2	126.3650	6.659	4	126.7402	5.946	19	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Si-2:H-1:	C[5](N[5]C[6a]C[5])2(CSiH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)	C(C[5]N[5]2)(SiSi)(H)	C[5](N[5]C[6a]C[5])2(CSiH){2|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C){3|C<3>,3|C<4>}	C(C[5]N[5]2)(SiSi)(H)	127.8065	2.862	2	127.8065	8.189	2	127.8065	8.189	2	126.7402	5.946	19	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:C-2:C-2:	C[5](N[5]C[5,6a]C[6a])(N[5]C[5,6a]H)(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5,6a]C[6a])(N[5]C[5,6a]H)(CCC){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C){4|C<3>,4|H<1>}	C(C[5]N[5]2)(CN)2	128.1500	0.000	1	128.1500	0.000	1	128.1500	0.000	1	126.4813	1.979	9	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-2:S-2:	C[5](N[5]C[6a]C[5])2(CNS)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(NC[6a])(SAu)	C[5](N[5]C[6a]C[5])2(CNS){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(NC[6a])(SAu)	126.0597	1.985	4	126.0597	3.939	4	126.0597	3.939	4	126.4813	1.979	9	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:S-2:S-2:	C[5](N[5]C[6a]C[5])2(CSS)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(SRe)2	C[5](N[5]C[6a]C[5])2(CSS){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(SRe)2	126.4857	0.416	4	126.4857	0.173	4	126.4857	0.173	4	126.4813	1.979	9	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC[6a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC[6a]H){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	129.4463	0.111	3	129.4463	0.012	3	129.4463	0.012	3	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC[6a]H)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5,6a]O)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC[6a]H){1|H<1>,1|O<1>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5,6a]O){1|H<1>,1|N<2>,4|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	129.5570	0.549	2	129.5570	0.301	2	129.5570	0.301	2	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]H){1|C<2>,1|O<2>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O){1|C<2>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	128.7700	0.000	1	128.7700	0.000	1	128.7700	0.000	1	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[5a]-3:C[5]-3:H-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]H)	N[5](C[5]C[5]C)(C[5]N[5]O)(CCH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]H){1|C<3>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(CCH){1|C<3>,1|O<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	116.6810	0.000	1	116.6810	0.000	1	116.6810	0.000	1	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:N[5]-3:C-3:	N[5,6]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6]C)(N[5]N[5,6]C)(CCH)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CC[6a]O)	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6]C)(N[5]N[5,6]C)(CCH){1|C<3>,1|C<4>,1|H<1>}	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5])(CC[6a]H)(H)	119.4690	0.000	1	119.4690	0.000	1	119.4690	0.000	1	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CCH){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(COO)(H)	122.0520	0.000	1	122.0520	0.000	1	124.3740	10.783	2	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CCH){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	126.6960	0.000	1	126.6960	0.000	1	124.3740	10.783	2	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5a]-3:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CC[5a]H)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]S)	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CC[5a]H){1|Cl<1>,1|S<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]S){1|Cl<1>,1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[5]C[5]N[5])(H)	122.8430	0.000	1	122.8430	0.000	1	122.8430	0.000	1	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:O-1:	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCH)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCH){1|Co<6>,1|H<1>}	C(C[5]N[5]2)2(O)	123.0213	0.628	4	123.0213	0.394	4	123.0213	0.394	4	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:O-1:	C[5](N[5]C[6a]C[5])2(CC[5]O)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]C[5]2)(C[5]N[5]2)(O)	C[5](N[5]C[6a]C[5])2(CC[5]O){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5]2)(C[5]N[5]2)(O)	126.1900	3.530	2	126.1900	12.460	2	126.1900	12.460	2	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-3:H-1:	C[5](N[5]C[6a]C[5])2(CHN)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(NCC)(H)	C[5](N[5]C[6a]C[5])2(CHN){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(NCC)(H)	127.7795	2.925	2	127.7795	8.557	2	127.7795	8.557	2	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:P-3:H-1:	C[5](N[5]C[6a]C[5])2(CHP)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(PCC)(H)	C[5](N[5]C[6a]C[5])2(CHP){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(PCC)(H)	127.9903	3.564	8	127.9903	12.701	8	127.9903	12.701	8	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6]-3:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]Fe)(CC[6]H)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6]C[6]N[6])(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]Fe)(CC[6]H){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|Fe<8>,1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6])(C[5]N[5]2)(H)	124.6930	0.000	1	124.6930	0.000	1	124.7640	0.010	2	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6]-3:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]Ru)(CC[6]H)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6]C[6]N[6])(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]Ru)(CC[6]H){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|Ru<8>,1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6])(C[5]N[5]2)(H)	124.8350	0.000	1	124.8350	0.000	1	124.7640	0.010	2	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])2(CC[6a]H)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(CC[6a]H){2|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C){3|C<3>,3|C<4>}	C(C[6a]C[6a]2)(C[5]N[5]2)(H)	128.2337	7.620	4	128.2337	58.064	4	128.2337	58.064	4	126.3749	18.804	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:C-2:	C[5](N[5]C[6a]C[5])2(CCC)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(CC[5]C)(CN)	C[5](N[5]C[6a]C[5])2(CCC){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(CC[5]C)(CN)	126.7030	1.189	2	126.7030	1.415	2	126.7030	1.415	2	127.6019	1.695	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:N-3:N-2:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CNN)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(NC[6]Al)(NC[6])	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CNN){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<3>,3|C<4>}	C(C[5]N[5]2)(NC[6]Al)(NC[6])	128.9080	0.000	1	128.9080	0.000	1	128.9080	0.000	1	127.6019	1.695	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:S-3:S-2:	C[5](N[5]C[6a]C[5])2(CSS)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(SFe2)(SS)	C[5](N[5]C[6a]C[5])2(CSS){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(SFe2)(SS)	127.5780	1.305	6	127.5780	1.702	6	127.5780	1.702	6	127.6019	1.695	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:As-2:	C[5](N[5]C[6a]C[5])2(CC[6a]As)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(AsC[5])	C[5](N[5]C[6a]C[5])2(CC[6a]As){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(AsC[5])	127.9904	1.160	10	127.9904	1.346	10	127.7372	1.563	14	127.6019	1.695	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:As-2:	C[5](N[5]C[6a]C[5])2(CC[6a]As)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(AsFe)	C[5](N[5]C[6a]C[5])2(CC[6a]As){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(AsFe)	127.1042	1.409	4	127.1042	1.986	4	127.7372	1.563	14	127.6019	1.695	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:P-2:	C[5](N[5]C[6a]C[5])2(CC[6a]P)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(PC[5])	C[5](N[5]C[6a]C[5])2(CC[6a]P){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(PC[5])	127.6232	1.523	8	127.6232	2.319	8	127.4761	2.252	10	127.6019	1.695	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:P-2:	C[5](N[5]C[6a]C[5])2(CC[6a]P)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(PFe)	C[5](N[5]C[6a]C[5])2(CC[6a]P){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(PFe)	126.8875	1.781	2	126.8875	3.173	2	127.4761	2.252	10	127.6019	1.695	33	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC[6a]2)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CC[6a]2){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)2	125.2030	1.574	3	125.2030	2.478	3	125.2030	2.478	3	126.6917	3.092	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:N-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCN)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C(C[5]C[5,6a]N[5])(NC[6a]H)(CPdN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCN){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|C<4>,4|C<3>}	C(C[5]C[5,6a]N[5])(NC[6a]H)(CPdN)	123.5920	0.000	1	123.5920	0.000	1	123.5920	0.000	1	126.6917	3.092	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:3:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:C-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(CC[6a]C)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]C)(C[5]N[5]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(CC[6a]C){1|C<3>,1|N<2>,2|C<4>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]C)(C[5]N[5]C){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]H)	125.4580	0.000	1	125.4580	0.000	1	125.4580	0.000	1	126.6917	3.092	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:As-3:	C[5](N[5]C[6a]C[5])2(CC[6a]As)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(AsC[5]Fe)	C[5](N[5]C[6a]C[5])2(CC[6a]As){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(AsC[5]Fe)	128.3200	0.313	2	128.3200	0.098	2	128.3200	0.098	2	126.6917	3.092	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])2(CC[6a]C)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[6a]C){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	127.3165	0.961	4	127.3165	0.924	4	127.3165	0.924	4	126.6917	3.092	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[6a]-3:C[5]-3:P-3:	C[5](N[5]C[6a]C[5])2(CC[6a]P)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(PC[5]Fe)	C[5](N[5]C[6a]C[5])2(CC[6a]P){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(PC[5]Fe)	128.2135	0.073	2	128.2135	0.005	2	128.2135	0.005	2	126.6917	3.092	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:4:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:N[5a]-3:	C[5]-3:C[6a]-3:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CC[6a]Si)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CC[6a]Si){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2){2|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(SiC3)	126.3884	0.614	5	126.3884	0.377	5	126.3884	0.377	5	127.5067	7.805	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:4:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	P[5]-3:C[5]-3:C-4:	C[5](N[5]C[6a]C[5])2(CP[5]C)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(P[5]C[5]P[5])(C[5]N[5]2)(CC3)	C[5](N[5]C[6a]C[5])2(CP[5]C){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(P[5]C[5]P[5])(C[5]N[5]2)(CC3)	133.0980	0.000	1	133.0980	0.000	1	133.0980	0.000	1	127.5067	7.805	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	C(C[5]C[5]N[5])(CCHH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){2|C<3>,4|H<1>}	C(C[5]C[5]N[5])(CCHH)(H)	125.3840	0.000	1	125.3840	0.000	1	125.3840	0.000	1	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CC[5]H)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5]N[5])(C[5]C[5]2Fe)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CC[5]H){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(C[5]C[5]2Fe)(H)	131.3890	0.000	1	131.3890	0.000	1	131.3890	0.000	1	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Si-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CSiH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]H)	C(C[5]C[5]N[5])(SiC3)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CSiH){1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]H){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5])(SiC3)(H)	127.5070	0.000	1	127.5070	0.000	1	127.5070	0.000	1	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])2(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(CCCH)(H)	C[5](N[5]C[6a]C[5])2(CCH){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(CCCH)(H)	127.9370	2.603	4	127.9370	6.774	4	127.9370	6.774	4	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(CCO)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(CC[6a]CH)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(CCO){2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){2|C<3>,4|H<1>}	C(C[5]N[5]2)(CC[6a]CH)(O)	124.7410	0.000	1	124.7410	0.000	1	124.7410	0.000	1	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:P-4:H-1:	C[5](N[5]C[6a]C[5])2(CHP)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(PAuCC)(H)	C[5](N[5]C[6a]C[5])2(CHP){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(PAuCC)(H)	127.7705	8.574	2	127.7705	73.508	2	127.9027	55.191	6	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:P-4:H-1:	C[5](N[5]C[6a]C[5])2(CHP)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(PBCC)(H)	C[5](N[5]C[6a]C[5])2(CHP){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(PBCC)(H)	128.0145	9.856	2	128.0145	97.148	2	127.9027	55.191	6	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:P-4:H-1:	C[5](N[5]C[6a]C[5])2(CHP)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(PPdCC)(H)	C[5](N[5]C[6a]C[5])2(CHP){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(PPdCC)(H)	127.9230	10.259	2	127.9230	105.241	2	127.9027	55.191	6	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Si-4:H-1:	C[5](N[5]C[6a]C[5])2(CSiH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)	C(C[5]N[5]2)(SiBr3)(H)	C[5](N[5]C[6a]C[5])2(CSiH){2|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C){3|C<3>,3|C<4>}	C(C[5]N[5]2)(SiBr3)(H)	127.5770	6.826	2	127.5770	46.600	2	127.6350	19.832	4	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Si-4:H-1:	C[5](N[5]C[6a]C[5])2(CSiH)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(SiCl2H)(H)	C[5](N[5]C[6a]C[5])2(CSiH){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]N[5]2)(SiCl2H)(H)	127.6930	3.589	2	127.6930	12.883	2	127.6350	19.832	4	127.7069	22.590	18	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:2:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:O-2:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CCO)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]H)	C(C[5]C[5]N[5])(CH3)(OCu)	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CCO){1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]H){1|O<2>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CH3)(OCu)	129.4710	0.675	2	129.4710	0.455	2	129.4710	0.455	2	129.4710	0.455	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:4:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:N[5a]-3:	C[5]-3:C-4:Si-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2)	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2){2|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	127.1030	0.000	1	127.1030	0.000	1	127.1030	0.000	1	127.1030	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	4:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])2(CC[5]H)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]B[5]C[5]H)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(CC[5]H){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]B[5]C[5]H)(C[5]N[5]2)(H)	128.2410	5.214	2	128.2410	27.188	2	128.2410	27.188	2	127.8491	21.615	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	4:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	P-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])2(CHP)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(PC[6a]2Au)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(CHP){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(PC[6a]2Au)(C[5]N[5]2)(H)	127.7470	6.325	4	127.7470	40.012	4	127.7072	29.957	6	127.8491	21.615	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	4:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	P-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])2(CHP)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(PC[6a]2Cu)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(CHP){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(PC[6a]2Cu)(C[5]N[5]2)(H)	127.6275	5.453	2	127.6275	29.730	2	127.7072	29.957	6	127.8491	21.615	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	4:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	Si[3,4,4]-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])2(CSi[3,4,4]H)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C)	C(Si[3,4,4]P[3,3,4]2P[4,4])(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(CSi[3,4,4]H){2|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]C){1|C<4>,5|C<3>}	C(Si[3,4,4]P[3,3,4]2P[4,4])(C[5]N[5]2)(H)	127.8830	4.139	2	127.8830	17.135	2	127.8830	17.135	2	127.8491	21.615	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:3:	4:3:3:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-4:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])2(CC[5]C)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]C[5]2Fe)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[5]C){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5]2Fe)(C[5]N[5]2)(CCO)	127.3460	0.658	4	127.3460	0.433	4	127.3460	0.433	4	127.3460	0.433	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(O)2	121.8830	0.000	1	121.8830	0.000	1	121.6120	0.101	3	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3)	C(C[5]C[5]N[5])(O)2	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(O)2	121.4765	0.303	2	121.4765	0.092	2	121.6120	0.101	3	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:S-1:S-1:	C[5](N[5]C[5,6a]C)2(CSS)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(S)2	C[5](N[5]C[5,6a]C)2(CSS){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(S)2	125.4330	0.436	8	125.4330	0.190	8	125.4330	0.190	8	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:H-1:O-1:	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CHO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(H)(O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CHO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Zn<4>,1|H<1>}	C(C[5]N[5]2)(H)(O)	125.6600	1.277	2	125.6600	1.631	2	125.6600	1.631	2	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[5]C)2(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(CC3)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CC3){2|C<4>}	C(C[5]N[5]2)(O)2	125.4998	0.759	4	125.4998	0.576	4	126.8331	3.659	16	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[5]C)2(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){2|C<4>}	C(C[5]N[5]2)(O)2	126.2110	0.740	2	126.2110	0.547	2	126.8331	3.659	16	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[5]C)2(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>}	C(C[5]N[5]2)(O)2	127.3420	0.000	1	127.3420	0.000	1	126.8331	3.659	16	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[5]C)2(COO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3){1|C<4>,1|H<1>}	C(C[5]N[5]2)(O)2	126.0475	0.258	2	126.0475	0.067	2	126.8331	3.659	16	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[5]C)2(COO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH){1|C<4>,1|H<1>}	C(C[5]N[5]2)(O)2	126.8200	0.000	1	126.8200	0.000	1	126.8331	3.659	16	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[5]C)2(COO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(O)2	C[5](N[5]C[5]C)2(COO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|C<4>,1|H<1>}	C(C[5]N[5]2)(O)2	126.3907	0.012	3	126.3907	0.000	3	126.8331	3.659	16	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(COO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3){1|C<3>,1|H<1>}	C(C[5]N[5]2)(O)2	131.4420	0.198	2	131.4420	0.039	2	126.8331	3.659	16	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(COO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCCH)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCCH){1|C<3>,1|H<1>}	C(C[5]N[5]2)(O)2	126.5960	0.000	1	126.5960	0.000	1	126.8331	3.659	16	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:S-1:S-1:	C[5](N[5]C[5]C)2(CSS)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCCH)	C(C[5]N[5]2)(S)2	C[5](N[5]C[5]C)2(CSS){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCCH){1|C<4>,1|H<1>}	C(C[5]N[5]2)(S)2	126.2587	0.298	3	126.2587	0.089	3	126.2711	0.171	8	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:S-1:S-1:	C[5](N[5]C[5]C)2(CSS)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(S)2	C[5](N[5]C[5]C)2(CSS){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH){1|C<4>,1|H<1>}	C(C[5]N[5]2)(S)2	126.3470	0.000	1	126.3470	0.000	1	126.2711	0.171	8	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:S-1:S-1:	C[5](N[5]C[5]C)2(CSS)	N[5](C[5]C[5]H)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(S)2	C[5](N[5]C[5]C)2(CSS){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CC[6a]HH){1|C<4>,1|H<1>}	C(C[5]N[5]2)(S)2	126.2615	0.581	4	126.2615	0.338	4	126.2711	0.171	8	125.9221	3.647	37	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:N[5]-3:C-4:	C[5]-3:N-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]C)(CNO)	N[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(CH3)	C(C[5]C[5,6a]N[5])(NC[6a])(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5]C)(CNO){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(CH3){2|C<3>}	C(C[5]C[5,6a]N[5])(NC[6a])(O)	123.7310	0.000	1	123.7310	0.000	1	123.7310	0.000	1	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(CCHH)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(OH)(O)	121.6260	0.000	1	121.6260	0.000	1	122.6720	1.911	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3)	C(C[5]C[5]N[5])(OBe)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){2|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OBe)(O)	122.2000	0.000	1	122.2000	0.000	1	122.6720	1.911	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(OH)(O)	121.4120	0.000	1	121.4120	0.000	1	122.6720	1.911	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3)	C(C[5]C[5]N[5])(OSn)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(OSn)(O)	122.9745	1.322	2	122.9745	1.747	2	122.6720	1.911	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3)	C(C[5]C[5]N[5])(OZn)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]H)(CH3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(OZn)(O)	124.8450	0.000	1	124.8450	0.000	1	122.6720	1.911	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:N-2:S-1:	C[5](N[5]C[5,6a]C)2(CNS)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(NC[6a])(S)	C[5](N[5]C[5,6a]C)2(CNS){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(NC[6a])(S)	125.1275	1.440	2	125.1275	2.075	2	125.3805	1.308	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:N-2:S-1:	C[5](N[5]C[5,6a]C)2(CNS)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC[6]HH)	C(C[5]N[5]2)(NC[6a])(S)	C[5](N[5]C[5,6a]C)2(CNS){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC[6]HH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(NC[6a])(S)	126.8910	0.000	1	126.8910	0.000	1	125.3805	1.308	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:N-2:S-1:	C[5](N[5]C[5,6a]C)2(CNS)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NC)(S)	C[5](N[5]C[5,6a]C)2(CNS){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(NC)(S)	125.4900	0.733	2	125.4900	0.537	2	125.3805	1.308	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:N-2:S-1:	C[5](N[5]C[5,6a]C)2(CNS)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NC[6a])(S)	C[5](N[5]C[5,6a]C)2(CNS){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(NC[6a])(S)	124.1570	0.000	1	124.1570	0.000	1	125.3805	1.308	6	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-2:H-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NN)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){2|H<1>}	C(C[5]N[5]2)(NN)(H)	129.5290	0.000	1	129.5290	0.000	1	129.5290	0.000	1	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-2:S-1:	C[5](N[5]C[5]C)2(CNS)	N[5](C[5]C[5]C)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NC[6a])(S)	C[5](N[5]C[5]C)2(CNS){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>}	C(C[5]N[5]2)(NC[6a])(S)	126.2130	1.272	4	126.2130	1.619	4	126.2130	1.619	4	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](N[5]C[5]C)2(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(CC3)	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[5]C)2(COO){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CC3){2|C<4>}	C(C[5]N[5]2)(OB)(O)	124.7305	1.102	2	124.7305	1.215	2	124.5978	0.493	4	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](N[5]C[5]C)2(COO)	N[5](C[5]C[5]C)(C[5]N[5]C)(CC3)	C(C[5]N[5]2)(OSi)(O)	C[5](N[5]C[5]C)2(COO){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CC3){2|C<4>}	C(C[5]N[5]2)(OSi)(O)	124.4650	0.438	2	124.4650	0.192	2	124.5978	0.493	4	124.7645	3.964	22	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(CCH)	N[5](C[5]C[5,5a]C)(C[5]C[5,5a]O)(CC[6a]HH)	C(C[5]C[5,5a]N[5])(COO)(H)	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(CCH){1|O<1>,2|C<3>}	N[5](C[5]C[5,5a]C)(C[5]C[5,5a]O)(CC[6a]HH){1|C<3>,1|S<2>}	C(C[5]C[5,5a]N[5])(COO)(H)	123.2320	0.000	1	123.2320	0.000	1	123.2320	0.000	1	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(CCH)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(CH3)	C(C[5]C[5,6]N[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(CCH){1|C<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(CH3){1|C<3>,1|C<4>}	C(C[5]C[5,6]N[5])(CCH)(H)	124.2910	0.000	1	124.2910	0.000	1	124.2910	0.000	1	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH)	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH){1|C<3>,1|N<2>}	C(C[5]C[5,6a]N[5])(COO)(H)	121.0000	0.000	1	121.0000	0.000	1	120.6287	0.121	4	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH)	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH){1|C<3>,1|N<2>}	C(C[5]C[5,6a]N[5])(COO)(H)	120.5230	0.000	1	120.5230	0.000	1	120.6287	0.121	4	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3)	C(C[5]C[5,6a]N[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3){2|C<3>}	C(C[5]C[5,6a]N[5])(CC[6a]O)(H)	120.7960	0.000	1	120.7960	0.000	1	120.6287	0.121	4	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3)	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3){1|C<3>,1|N<2>}	C(C[5]C[5,6a]N[5])(COO)(H)	120.1960	0.000	1	120.1960	0.000	1	120.6287	0.121	4	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	129.8087	0.257	3	129.8087	0.066	3	126.7926	12.127	7	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3){2|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	124.5305	2.879	4	124.5305	8.290	4	126.7926	12.127	7	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH)	C(C[6a]C[5,6a]C[6a])(C[5]C[5,6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH){2|C<3>}	C(C[6a]C[5,6a]C[6a])(C[5]C[5,6a]N[5])(H)	128.5510	0.000	1	128.5510	0.000	1	128.5510	0.000	1	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(CC[6a]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6]C[6]2H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(CC[6a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(H)	129.5230	0.000	1	129.5230	0.000	1	129.5230	0.000	1	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	121.5140	0.421	2	121.5140	0.178	2	121.5140	0.178	2	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH)	N[5](C[5]N[5]Rh)(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH){1|Rh<6>,1|C<4>}	N[5](C[5]N[5]Rh)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	124.5495	0.196	2	124.5495	0.038	2	124.1444	1.724	7	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH)	N[5](C[5]N[5]Se)(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH){1|Se<1>,1|C<4>}	N[5](C[5]N[5]Se)(C[5]C[5]C)(CH3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	124.6728	0.325	4	124.6728	0.106	4	124.1444	1.724	7	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]N[5]H)(N[5]C[5]C)(CCH)	N[5](C[5]C[5]C)(C[5]N[5]C)(CC[6a]HH)	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(CCH){1|C<4>,1|H<1>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CC[6a]HH){2|H<1>}	C(C[5]C[5]N[5])(CCC)(H)	121.2210	0.000	1	121.2210	0.000	1	124.1444	1.724	7	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CC[6a]H){1|O<1>,3|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	130.9680	0.000	1	130.9680	0.000	1	126.4140	41.478	2	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]N[5]O)(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]H){1|C<4>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	121.8600	0.000	1	121.8600	0.000	1	126.4140	41.478	2	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH){2|C<3>,2|H<1>}	C(C[5]N[5]2)(CC[5a]H)(H)	127.1330	0.000	1	127.1330	0.000	1	126.2560	12.733	5	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)2(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)2(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(CC[5a]H)(H)	125.9085	5.547	2	125.9085	30.772	2	126.2560	12.733	5	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5,6a]C)2(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)2(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)(CC[6a]H)(H)	126.1650	4.374	2	126.1650	19.133	2	126.2560	12.733	5	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:H-1:	C[5](N[5]C[5,6a]C)2(CC[5]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCCH)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5,6a]C)2(CC[5]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)2(H)	125.2160	0.460	2	125.2160	0.211	2	126.1350	1.284	4	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:H-1:	C[5](N[5]C[5,6a]C)2(CC[5]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5,6a]C)2(CC[5]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)2(H)	127.0540	0.513	2	127.0540	0.264	2	126.1350	1.284	4	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CCH)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CCH){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Cr<5>,1|H<1>}	C(C[5]N[5]2)(CC[5a]H)(H)	127.5990	0.000	1	127.5990	0.000	1	127.5990	0.000	1	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:O-1:	C[5](N[5]C[5]Pt)(N[5]C[5]C)(CCO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Pt)(N[5]C[5]C)(CCO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Pt<4>,1|H<1>}	C(C[5]N[5]2)(CC[5]O)(O)	123.9625	0.182	2	123.9625	0.033	2	122.5182	3.076	4	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:O-1:	C[5](N[5]C[5]Re)(N[5]C[5]C)(CCO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Re)(N[5]C[5]C)(CCO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Re<6>,1|H<1>}	C(C[5]N[5]2)(CC[5]O)(O)	121.0740	0.922	2	121.0740	0.850	2	122.5182	3.076	4	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:O-1:	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH){1|Co<6>,1|H<1>}	C(C[5]N[5]2)2(O)	123.0567	0.556	4	123.0567	0.309	4	123.1554	0.565	28	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:O-1:	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CC[5]O){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Co<6>,1|H<1>}	C(C[5]N[5]2)2(O)	123.8405	0.432	8	123.8405	0.187	8	123.1554	0.565	28	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:O-1:	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CC[5]O)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CC[5]O){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Cr<6>,1|H<1>}	C(C[5]N[5]2)2(O)	123.2535	0.098	2	123.2535	0.010	2	123.1554	0.565	28	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:O-1:	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]O)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CC[5]O){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Fe<6>,1|H<1>}	C(C[5]N[5]2)2(O)	122.9302	0.665	12	122.9302	0.442	12	123.1554	0.565	28	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:O-1:	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]O)	N[5](C[5]C[6a]C[5])(C[5]N[5]C)(CH3)	C(C[5]N[5]2)2(O)	C[5](N[5]C[5]Zn)(N[5]C[5]C)(CC[5]O){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]N[5]C)(CH3){1|Zn<4>,3|C<3>}	C(C[5]N[5]2)2(O)	121.8650	0.622	2	121.8650	0.387	2	123.1554	0.565	28	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Co)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NCoC)(H)	C[5](N[5]C[5]Co)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Co<6>,1|H<1>}	C(C[5]N[5]2)(NCoC)(H)	128.4670	0.000	1	128.4670	0.000	1	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Cu)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NCuC)(H)	C[5](N[5]C[5]Cu)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Cu<5>,1|H<1>}	C(C[5]N[5]2)(NCuC)(H)	129.1740	0.000	1	129.1740	0.000	1	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(NFeC)(H)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH){1|Fe<6>,1|H<1>}	C(C[5]N[5]2)(NFeC)(H)	131.0795	2.068	13	131.0795	4.276	13	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NC[6a]Fe)(H)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Fe<6>,1|H<1>}	C(C[5]N[5]2)(NC[6a]Fe)(H)	127.7760	1.007	2	127.7072	0.535	10	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NC[6a]Fe)(H)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Fe<8>,1|H<1>}	C(C[5]N[5]2)(NC[6a]Fe)(H)	127.6900	0.735	8	127.7072	0.535	10	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NFeC)(H)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Fe<6>,1|H<1>}	C(C[5]N[5]2)(NFeC)(H)	130.5297	2.354	6	129.8508	4.543	9	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NFeC)(H)	C[5](N[5]C[5]Fe)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Fe<7>,1|H<1>}	C(C[5]N[5]2)(NFeC)(H)	128.4930	0.412	3	129.8508	4.543	9	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NIrC)(H)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Ir<8>,1|H<1>}	C(C[5]N[5]2)(NIrC)(H)	131.3897	0.697	4	131.3897	0.485	4	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Mn)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NC[6a]Mn)(H)	C[5](N[5]C[5]Mn)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Mn<8>,1|H<1>}	C(C[5]N[5]2)(NC[6a]Mn)(H)	126.7883	0.071	3	126.7883	0.005	3	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(NNiC)(H)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH){1|Ni<6>,1|H<1>}	C(C[5]N[5]2)(NNiC)(H)	128.5520	0.480	3	128.5520	0.230	3	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]Re)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NReC)(H)	C[5](N[5]C[5]Re)(N[5]C[5]C)(CHN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Re<6>,1|H<1>}	C(C[5]N[5]2)(NReC)(H)	129.3240	0.000	1	129.3240	0.000	1	129.5180	4.553	45	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:O-1:	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NC[6a]Ni)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Ni<4>,1|H<1>}	C(C[5]N[5]2)(NC[6a]Ni)(O)	131.5890	0.000	1	131.5890	0.000	1	131.1697	2.351	9	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:O-1:	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NNiC)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Ni<4>,1|H<1>}	C(C[5]N[5]2)(NNiC)(O)	131.9923	0.202	6	131.5083	1.674	7	131.1697	2.351	9	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:O-1:	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NNiC)(O)	C[5](N[5]C[5]Ni)(N[5]C[5]C)(CNO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Ni<6>,1|H<1>}	C(C[5]N[5]2)(NNiC)(O)	128.6040	0.000	1	131.5083	1.674	7	131.1697	2.351	9	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:O-1:	C[5](N[5]C[5]Sn)(N[5]C[5]C)(CNO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(NC[6a]Sn)(O)	C[5](N[5]C[5]Sn)(N[5]C[5]C)(CNO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Sn<5>,1|H<1>}	C(C[5]N[5]2)(NC[6a]Sn)(O)	128.3800	0.000	1	128.3800	0.000	1	131.1697	2.351	9	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:O-1:	C[5](N[5]C[5]C)2(CC[6a]O)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[6a]C[6a]2)(C[5]N[5]2)(O)	C[5](N[5]C[5]C)2(CC[6a]O){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(C[5]N[5]2)(O)	126.3235	3.186	2	126.3235	10.148	2	125.8917	5.633	3	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:O-1:	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CC[6a]O)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[6a]C[6a]2)(C[5]N[5]2)(O)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CC[6a]O){1|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Ir<8>}	C(C[6a]C[6a]2)(C[5]N[5]2)(O)	125.0280	0.000	1	125.0280	0.000	1	125.8917	5.633	3	126.6310	13.504	125	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:2:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCN)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3)	C(C[5]C[5,6a]N[5])(NHH)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCN){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3){2|C<3>}	C(C[5]C[5,6a]N[5])(NHH)(CN)	126.3110	0.195	2	126.3110	0.038	2	126.3110	0.038	2	127.4836	11.486	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:N-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(COO)(NN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCN){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){2|H<1>}	C(C[5]N[5]2)(COO)(NN)	127.3320	0.000	1	127.3320	0.000	1	127.3320	0.000	1	127.4836	11.486	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:N-3:N-2:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CNN)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(NC[6]Al)(NC[6])	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CNN){2|C<3>,2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCHH){1|C<3>,1|H<1>}	C(C[5]N[5]2)(NC[6]Al)(NC[6])	124.2590	0.000	1	124.2590	0.000	1	124.2590	0.000	1	127.4836	11.486	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:O-2:	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CC[6a]O)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[6a]C[6a]2)(C[5]N[5]2)(OIr)	C[5](N[5]C[5]Ir)(N[5]C[5]C)(CC[6a]O){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|Ir<8>,1|H<1>}	C(C[6a]C[6a]2)(C[5]N[5]2)(OIr)	133.2050	0.000	1	133.2050	0.000	1	133.2050	0.000	1	127.4836	11.486	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	C-3:C[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](CC[5a]C[6a])(C[5]C[5]Re)(N[5]C[5]C)	N[5](C[5]C[5]C)(C[5]C[5]O)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](CC[5a]C[6a])(C[5]C[5]Re)(N[5]C[5]C){1|C<3>,1|O<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CH3){1|Re<5>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.8830	0.000	1	123.8830	0.000	1	123.8830	0.000	1	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:N-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]N)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]N){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NHS)	128.1940	0.000	1	128.1940	0.000	1	128.1940	0.000	1	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5a]-3:C[5]-3:N-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[5a]N)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[5a]N){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5])(NHS)	127.8370	0.000	1	127.8370	0.000	1	127.8370	0.000	1	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:P-3:	C[5](N[5]C[5,6a]C)2(CC[5]P)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)	C(C[5]N[5]2)2(PBr2)	C[5](N[5]C[5,6a]C)2(CC[5]P){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)2(PBr2)	126.1370	3.027	8	126.1370	9.165	8	126.1370	9.165	8	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:C-3:	C[5](N[5]C[5]C)2(CCC)	N[5](C[5]C[5]C)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(CCC)2	C[5](N[5]C[5]C)2(CCC){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>}	C(C[5]N[5]2)(CCC)2	126.0795	1.703	2	126.0795	2.902	2	126.3314	0.813	7	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:C-3:	C[5](N[5]C[5]C)2(CCC)	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3)	C(C[5]N[5]2)(CCC)(COO)	C[5](N[5]C[5]C)2(CCC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3){1|C<4>,1|H<1>}	C(C[5]N[5]2)(CCC)(COO)	126.8745	0.121	2	126.8745	0.015	2	126.3314	0.813	7	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:C-3:	C[5](N[5]C[5]C)2(CCC)	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3)	C(C[5]N[5]2)(CCC)2	C[5](N[5]C[5]C)2(CCC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3){1|C<4>,1|H<1>}	C(C[5]N[5]2)(CCC)2	125.7380	0.000	1	125.7380	0.000	1	126.3314	0.813	7	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:C-3:	C[5](N[5]C[5]C)2(CCC)	N[5](C[5]C[5]H)(C[5]N[5]C)(CCCH)	C(C[5]N[5]2)(CCS)(COO)	C[5](N[5]C[5]C)2(CCC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CCCH){1|C<4>,1|H<1>}	C(C[5]N[5]2)(CCS)(COO)	127.0040	0.000	1	127.0040	0.000	1	126.3314	0.813	7	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:C-3:	C[5](N[5]C[5]C)2(CCC)	N[5](C[5]C[5]H)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(CCS)(COO)	C[5](N[5]C[5]C)2(CCC){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CC[6a]HH){1|C<4>,1|H<1>}	C(C[5]N[5]2)(CCS)(COO)	125.6700	0.000	1	125.6700	0.000	1	126.3314	0.813	7	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:C-3:	C[5](N[5]C[5]C)2(CC[5]C)	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3)	C(C[5]C[5,6a]2)(C[5]N[5]2)(CCC)	C[5](N[5]C[5]C)2(CC[5]C){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CC3){1|C<4>,1|H<1>}	C(C[5]C[5,6a]2)(C[5]N[5]2)(CCC)	126.0720	0.169	4	126.0720	0.029	4	126.0720	0.029	4	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[6a]-3:C[5]-3:C-3:	C[5](N[5]C[5]C)2(CC[6a]C)	N[5](C[5]C[5]C)(C[5]N[5]C)(CC3)	C(C[6a]C[6a]2)(C[5]N[5]2)(CSiC)	C[5](N[5]C[5]C)2(CC[6a]C){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CC3){2|C<4>}	C(C[6a]C[6a]2)(C[5]N[5]2)(CSiC)	125.4215	0.453	2	125.4215	0.205	2	125.4215	0.205	2	126.1859	3.599	24	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:4:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](N[5]C[5,6a]C)2(CC[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCCH)	C(C[5]N[5]2)2(CH3)	C[5](N[5]C[5,6a]C)2(CC[5]C){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)2(CH3)	126.3260	0.617	2	126.3260	0.380	2	126.0650	0.273	4	126.0650	0.273	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:4:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C[5](N[5]C[5,6a]C)2(CC[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3)	C(C[5]N[5]2)2(CH3)	C[5](N[5]C[5,6a]C)2(CC[5]C){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]N[5]2)2(CH3)	125.8040	0.409	2	125.8040	0.167	2	126.0650	0.273	4	126.0650	0.273	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:4:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3)	C(C[5]C[5,6a]N[5])(CCCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3){2|C<3>}	C(C[5]C[5,6a]N[5])(CCCH)(H)	123.5050	0.000	1	123.5050	0.000	1	123.5050	0.000	1	127.0821	8.352	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:4:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[3]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[3]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3)	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[3]H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3){2|C<3>}	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	129.5645	0.083	2	129.5645	0.007	2	129.5645	0.007	2	127.0821	8.352	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:4:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:Si-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CSiH)	N[5](C[5]C[5]C)(C[5]C[5]H)(CC[5a]HH)	C(C[5]C[5]N[5])(SiC3)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CSiH){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]H)(CC[5a]HH){1|C<3>,1|O<1>}	C(C[5]C[5]N[5])(SiC3)(H)	128.1640	0.000	1	128.1640	0.000	1	128.1640	0.000	1	127.0821	8.352	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CC[6a]HH){2|H<1>}	C(C[5]N[5]2)(CCHH)(O)	125.6920	0.000	1	125.6920	0.000	1	126.2590	10.892	3	127.0821	8.352	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:4:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](N[5]C[5]C)2(CCO)	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3)	C(C[5]N[5]2)(CCHH)(O)	C[5](N[5]C[5]C)2(CCO){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]C)(CH3){1|C<4>,1|H<1>}	C(C[5]N[5]2)(CCHH)(O)	126.5425	4.615	2	126.5425	21.301	2	126.2590	10.892	3	127.0821	8.352	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	3:4:3:	N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	B[6,6]-3:C[5]-4:C[5]-3:	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCCH)	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5]){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	126.7250	0.672	2	126.7250	0.451	2	126.7250	0.451	2	126.7250	0.451	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	B[5,5]-4:C[5]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CB[5,5]H)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH)	C(B[5,5]N[5,5]O[5]2)(C[5]C[5,6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CB[5,5]H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	C(B[5,5]N[5,5]O[5]2)(C[5]C[5,6a]N[5])(H)	123.1260	0.000	1	123.1260	0.000	1	123.1260	0.000	1	126.3675	20.269	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	4:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5]H)	N[5](C[5]C[5]C)(C[5]N[5]O)(CH3)	C(C[5]C[5,5]C[5]H)(C[5]C[5]N[5])(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5]H){1|C<4>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>}	C(C[5]C[5,5]C[5]H)(C[5]C[5]N[5])(H)	126.4800	0.000	1	126.4800	0.000	1	126.4800	0.000	1	126.3675	20.269	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:3:4:	4:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[5]C)2(CC[5]H)	N[5](C[5]C[5]C)(C[5]N[5]C)(CH3)	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)	C[5](N[5]C[5]C)2(CC[5]H){2|C<4>}	N[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>}	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)	127.9320	6.737	2	127.9320	45.391	2	127.9320	45.391	2	126.3675	20.269	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])2(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[5]N[5]2)(O)2	C[5](N[5]C[6a]C[5])2(COO){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[5]N[5]2)(O)2	124.0040	0.847	2	124.0040	0.718	2	124.0040	0.718	2	124.0040	0.718	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	3:2:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C){3|H<1>,4|C<3>}	C(C[5]C[5]N[5])(OC)(O)	119.9260	0.000	1	119.9260	0.000	1	119.9260	0.000	1	122.6832	4.913	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:N-2:O-1:	C[5](N[5]C[6a]C[5])2(CNO)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[5]N[5]2)(NC)(O)	C[5](N[5]C[6a]C[5])2(CNO){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[5]N[5]2)(NC)(O)	124.3945	0.562	2	124.3945	0.316	2	124.3945	0.316	2	122.6832	4.913	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]P)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]P)(COO){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){1|P<4>,2|C<3>,2|C<4>,2|H<1>}	C(C[5]N[5]2)(OB)(O)	120.5540	0.000	1	120.5540	0.000	1	120.5540	0.000	1	122.6832	4.913	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:S-2:O-1:	C[5](N[5]C[6a]C[5])2(COS)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[5]N[5]2)(SRu)(O)	C[5](N[5]C[6a]C[5])2(COS){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[5]N[5]2)(SRu)(O)	123.4150	2.277	2	123.4150	5.184	2	123.4150	5.184	2	122.6832	4.913	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C-3:O-1:	C[5](N[5]C[6a]C[5])2(CCO)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[5]N[5]2)(CCH)(O)	C[5](N[5]C[6a]C[5])2(CCO){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[5]N[5]2)(CCH)(O)	123.6670	0.970	4	123.6670	0.941	4	123.6670	0.941	4	123.6670	0.941	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-3:C-3:	C[5](N[5]C[6a]C[5])2(CC[6a]C)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[6a]C){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	125.6510	4.159	2	125.6510	17.299	2	125.6510	17.299	2	125.6510	17.299	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	4:3:3:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[3x6]-4:C[5]-3:P[4]-3:	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4])	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4]){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	126.7770	4.274	2	126.7770	18.265	2	126.7770	18.265	2	126.8843	19.769	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	3:4:3:	4:3:3:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[3x6]-4:P[4]-3:C[5]-3:	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4])	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C)	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4]){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]C){2|C<4>,2|H<1>,3|C<3>}	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	126.9915	6.403	2	126.9915	40.997	2	126.9915	40.997	2	126.8843	19.769	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-2:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){1|C<4>,2|H<1>}	C(C[5]N[5]2)(CN)2	122.1235	0.374	2	122.1235	0.140	2	122.1235	0.140	2	122.1235	0.140	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){1|C<3>,2|H<1>}	C(C[5]N[5]2)(CC[6a]O)(H)	125.8200	0.741	2	125.8200	0.549	2	125.8200	0.549	2	126.0284	2.371	9	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](N[5]C[5]H)2(CC[5]H)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)2(CC[5]H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){3|H<1>}	C(C[5]N[5]2)2(H)	125.6590	2.334	4	125.6590	5.448	4	125.6590	5.448	4	126.0284	2.371	9	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){1|C<4>,2|H<1>}	C(C[5]N[5]2)(NOO)(H)	126.6600	0.353	3	126.6600	0.125	3	126.6600	0.125	3	126.0284	2.371	9	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CNO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){1|C<4>,2|H<1>}	C(C[5]N[5]2)(CNO)(CN)	123.9090	0.000	1	123.9090	0.000	1	122.9205	1.954	2	124.2019	2.863	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(COO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){1|C<4>,2|H<1>}	C(C[5]N[5]2)(COO)(CN)	121.9320	0.000	1	121.9320	0.000	1	122.9205	1.954	2	124.2019	2.863	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:S-2:	C[5](N[5]C[5]H)2(CCS)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	C[5](N[5]C[5]H)2(CCS){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){3|H<1>}	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	125.4330	1.213	2	125.4330	1.472	2	125.4330	1.472	2	124.2019	2.863	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:N-3:N-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CNN)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NOO)(NN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CNN){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){1|C<4>,2|H<1>}	C(C[5]N[5]2)(NOO)(NN)	124.5040	1.797	2	124.5040	3.231	2	124.5040	3.231	2	124.2019	2.863	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-3:N-2:	C[5](N[5]C[5]H)2(CC[6a]N)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[6a]C[6a]2)(C[5]N[5]2)(NO)	C[5](N[5]C[5]H)2(CC[6a]N){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){3|H<1>}	C(C[6a]C[6a]2)(C[5]N[5]2)(NO)	123.9500	2.599	2	123.9500	6.756	2	123.9500	6.756	2	124.2019	2.863	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:N-3:N-3:	C[5](N[5]C[5,6]H)2(CNN)	N[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5,6]H)2(CNN){2|H<1>,2|O<2>}	N[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]N[5]2)(NOO)2	125.3805	1.759	2	125.3805	3.093	2	125.3805	3.093	2	125.2908	0.852	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:C-3:	C[5](N[5]C[5]H)2(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	C[5](N[5]C[5]H)2(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){3|H<1>}	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	125.1128	1.024	4	125.1128	1.049	4	125.1128	1.049	4	125.2908	0.852	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:N-3:N-3:	C[5](N[5]C[5]H)2(CNN)	N[5](C[5]C[5]HO)(C[5]N[5]C)(H)	C(C[5]N[5]2)(NOO)2	C[5](N[5]C[5]H)2(CNN){2|H<1>,2|O<2>}	N[5](C[5]C[5]HO)(C[5]N[5]C)(H){1|O<2>,2|H<1>}	C(C[5]N[5]2)(NOO)2	125.4240	0.637	4	125.4240	0.405	4	125.4240	0.405	4	125.2908	0.852	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:1:	3:4:3:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:O-1:	C[5]-3:C-4:C-3:	C[5](N[5]C[5]O)2(CCC)	N[5](C[5]C[5]CC)(C[5]N[5]C)(O)	C(C[5]N[5]2)(CH3)(CCH)	C[5](N[5]C[5]O)2(CCC){4|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|O<1>,2|C<4>}	C(C[5]N[5]2)(CH3)(CCH)	126.3300	0.657	4	126.3300	0.431	4	126.3300	0.431	4	126.3300	0.431	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:2:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ga[5,5]-4:C[5]-3:C-2:	C[5]-3:C-3:H-1:	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH)	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CC)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH){1|C<4>,2|N<3>}	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CC){3|C<3>,3|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.3590	0.000	1	121.3590	0.000	1	121.3590	0.000	1	121.3590	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:S-1:S-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CSS)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]C)	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CSS){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]C){2|H<1>,3|C<4>,4|C<3>}	C(C[5]N[5]2)(S)2	123.5650	0.000	1	123.5650	0.000	1	123.5650	0.000	1	123.5650	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OC)(O)	121.6670	0.000	1	121.6670	0.000	1	122.6515	2.762	4	121.8762	5.077	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(OC)(O)	124.3000	0.000	1	124.3000	0.000	1	122.6515	2.762	4	121.8762	5.077	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|O<2>,2|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO){1|H<1>,3|C<3>}	C(C[5]C[5]N[5])(OC)(O)	123.7990	0.000	1	123.7990	0.000	1	122.6515	2.762	4	121.8762	5.077	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO){2|C<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,2|C<2>}	C(C[5]C[5]N[5])(OC)(O)	120.8400	0.000	1	120.8400	0.000	1	122.6515	2.762	4	121.8762	5.077	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:2:1:	N[5]-3:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(COO)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(COO){2|O<2>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]C){1|O<2>,2|H<1>,6|C<3>}	C(C[5]C[5]N[5])(OC)(O)	118.7750	0.000	1	118.7750	0.000	1	118.7750	0.000	1	121.8762	5.077	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:N-2:N-2:	C[5](N[5]C[5]C[6])2(CNN)	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(NC[6a])2	C[5](N[5]C[5]C[6])2(CNN){4|C<4>,4|H<1>}	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C){3|C<4>,5|H<1>}	C(C[5]N[5]2)(NC[6a])2	126.2275	1.562	4	126.2275	2.439	4	126.2275	2.439	4	126.1579	1.197	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:S-2:S-2:	C[5](N[5]C[5]C[6])2(CSS)	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(SRe)2	C[5](N[5]C[5]C[6])2(CSS){4|C<4>,4|H<1>}	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C){3|C<4>,5|H<1>}	C(C[5]N[5]2)(SRe)2	125.7505	0.012	2	125.7505	0.000	2	126.0883	0.341	4	126.1579	1.197	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:S-2:S-2:	C[5](N[5]C[5]C[6])2(CSS)	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(SRu)2	C[5](N[5]C[5]C[6])2(CSS){4|C<4>,4|H<1>}	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C){3|C<4>,5|H<1>}	C(C[5]N[5]2)(SRu)2	126.4260	0.752	2	126.4260	0.566	2	126.0883	0.341	4	126.1579	1.197	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:3:1:	N[5]-3:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:O-1:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(CC[6a]O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(CC[6a]O){2|N<2>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	118.9800	0.000	1	118.9800	0.000	1	118.9800	0.000	1	123.7827	17.524	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCH)	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCH){3|H<1>}	C(C[5]N[5]2)(CC[6a]O)(H)	126.1840	0.670	2	126.1840	0.449	2	126.1840	0.449	2	123.7827	17.524	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:N-3:N-3:	C[5](N[5]C[5]C[6])2(CNN)	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(NC[6a]Cu)2	C[5](N[5]C[5]C[6])2(CNN){4|C<4>,4|H<1>}	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C){1|C<2>,2|C<4>,5|H<1>}	C(C[5]N[5]2)(NC[6a]Cu)2	126.1110	0.000	1	126.1181	0.691	12	126.1181	0.691	12	126.1181	0.691	12	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:3:3:	N[5]-3:N[5]-3:C-3:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:N-3:N-3:	C[5](N[5]C[5]C[6])2(CNN)	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C)	C(C[5]N[5]2)(NC[6a]Cu)2	C[5](N[5]C[5]C[6])2(CNN){4|C<4>,4|H<1>}	N[5](C[6]C[6]2H)(C[5]C[5]H)(C[5]N[5]C){3|C<4>,5|H<1>}	C(C[5]N[5]2)(NC[6a]Cu)2	126.1187	0.872	11	126.1181	0.691	12	126.1181	0.691	12	126.1181	0.691	12	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:3:	3:4:1:	N[5]-3:C[5]-3:C-3:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:C[5]-4:H-1:	C[5](N[5]C[5]C[6])(C[5]N[5]O)(CC[5]H)	N[5](C[6]C[6]2H)(C[5]C[5]C)(C[5]N[5]O)	C(C[5]C[5]N[5])(C[5]C[5]2Fe)(H)	C[5](N[5]C[5]C[6])(C[5]N[5]O)(CC[5]H){1|H<1>,1|O<1>,3|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]C)(C[5]N[5]O){1|O<1>,3|C<4>,4|H<1>}	C(C[5]C[5]N[5])(C[5]C[5]2Fe)(H)	133.5765	0.305	2	133.5765	0.093	2	133.5765	0.093	2	133.5765	0.093	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:1:1:	C[5,6a]-3:N[5]-3:C-3:	P[5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[5]C)(CHH)	N[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C)(CCCH)	C(C[5]C[5,6a]N[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[5]C)(CHH){1|H<1>,1|O<1>,3|C<3>}	N[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]C)(CCCH){4|C<3>}	C(C[5]C[5,6a]N[5])(H)2	128.5090	0.000	1	128.5090	0.000	1	128.5090	0.000	1	125.5780	6.452	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:S-1:S-1:	C[5](N[5]C[5]C)2(CSS)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(S)2	C[5](N[5]C[5]C)2(CSS){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]HH){1|C<4>,2|H<1>}	C(C[5]N[5]2)(S)2	124.0190	0.000	1	124.0190	0.000	1	124.1125	0.017	2	125.5780	6.452	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:1:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:S-1:S-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CSS)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]CH)	C(C[5]N[5]2)(S)2	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CSS){3|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]CH){1|H<1>,2|C<3>}	C(C[5]N[5]2)(S)2	124.2060	0.000	1	124.2060	0.000	1	124.1125	0.017	2	125.5780	6.452	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[3x5]-4:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[3x5]C)(N[5]C[3x5]C)(COO)	N[5](C[3x5]C[5,6a]C[3x5]O[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[3x5]C)(N[5]C[3x5]C)(COO){1|O<2>,3|C<3>}	N[5](C[3x5]C[5,6a]C[3x5]O[5])(C[5]C[5]C)(CCHH){6|C<3>}	C(C[5]C[5]N[5])(OC)(O)	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	122.4177	8.669	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5])(OC)(O)	122.4780	0.000	1	122.4780	0.000	1	122.4780	0.000	1	122.4177	8.669	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(COO)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CC[6a]HH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(COO){1|H<1>,3|C<3>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CC[6a]HH){1|H<1>,4|C<3>}	C(C[5]C[5]N[5])(OC)(O)	120.8750	0.000	1	120.8750	0.000	1	120.8750	0.000	1	122.4177	8.669	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:P-4:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]P)(COO)	N[5](C[5]C[5]HH)(C[5]N[5]C)(PCCO)	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]P)(COO){2|C<3>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(PCCO){1|C<3>,2|H<1>}	C(C[5]N[5]2)(OB)(O)	126.5150	0.000	1	126.5150	0.000	1	126.5150	0.000	1	122.4177	8.669	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:2:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-2:C-2:	C[5](C[5]C[5]C)(N[5]C[5]C)(CCC)	N[5](C[5]C[5]CO)(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CN)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CCC){1|C<3>,1|C<4>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]C)(CH3){1|C<2>,1|C<3>}	C(C[5]C[5]N[5])(CN)2	127.3540	0.000	1	127.3540	0.000	1	127.3540	0.000	1	126.5296	3.144	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-2:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH){3|H<1>}	C(C[5]N[5]2)(CN)2	127.4900	0.000	1	127.4900	0.000	1	126.3235	3.909	4	126.5296	3.144	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-2:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]CH)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]CH){3|H<1>}	C(C[5]N[5]2)(CN)2	128.4010	0.000	1	128.4010	0.000	1	126.3235	3.909	4	126.5296	3.144	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-2:C-2:	C[5](N[5]C[5]C)2(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(CN)2	C[5](N[5]C[5]C)2(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]HH){1|C<4>,2|H<1>}	C(C[5]N[5]2)(CN)2	124.7015	0.887	2	124.7015	0.788	2	126.3235	3.909	4	126.5296	3.144	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	C[5,6a]-3:N[5]-3:C-3:	B[5]-4:C[5]-3:C-4:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CC[6a]O)	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]C)(CH3)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CC[6a]O){1|H<1>,4|C<3>}	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]C)(CH3){6|C<3>}	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(O)	124.4530	0.000	1	124.4530	0.000	1	124.4530	0.000	1	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ga[5,5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH)	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH){1|C<2>,2|N<3>}	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CCHH){1|C<2>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	121.3240	0.000	1	121.3440	0.366	3	121.3440	0.366	3	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ga[5,5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH)	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH){1|C<4>,2|N<3>}	N[5](Ga[5,5]N[5]3)(C[5]C[5]C)(CCHH){1|C<2>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	121.3540	0.856	2	121.3440	0.366	3	121.3440	0.366	3	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ga[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ga[5]C)(C[5]N[5]C)(CCH)	N[5](Ga[5]N[5]CO)(C[5]C[5]C)(CCCH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5]C)(C[5]N[5]C)(CCH){1|O<3>,2|C<4>}	N[5](Ga[5]N[5]CO)(C[5]C[5]C)(CCCH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.1950	0.194	4	122.1950	0.037	4	122.1950	0.037	4	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]C[6a]N[5]O)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<3>,1|C<4>,1|O<2>}	N[5](Ge[5]C[6a]N[5]O)(C[5]C[5]C)(CCHH){1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	121.3175	0.394	2	121.3175	0.155	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]C[6a]N[5]S)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<3>,1|C<4>,1|S<1>}	N[5](Ge[5]C[6a]N[5]S)(C[5]C[5]C)(CC3){1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	123.3805	0.668	2	122.5258	1.876	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]C[6a]N[5]S)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<3>,1|C<4>,1|S<2>}	N[5](Ge[5]C[6a]N[5]S)(C[5]C[5]C)(CC3){1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	121.6710	1.503	2	122.5258	1.876	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]C[6a]N[5]Se)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<3>,1|C<4>}	N[5](Ge[5]C[6a]N[5]Se)(C[5]C[5]C)(CC3){1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	122.5100	0.576	2	123.0120	0.455	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]C[6a]N[5]Se)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<2>,1|C<3>,1|C<4>}	N[5](Ge[5]C[6a]N[5]Se)(C[5]C[5]C)(CC3){1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	123.5140	0.164	2	123.0120	0.455	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]BrS)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Br<1>,1|C<4>,1|S<1>}	N[5](Ge[5]N[5]BrS)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.7350	0.577	2	121.7350	0.333	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]BrSe)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Br<1>,1|Se<1>,1|C<4>}	N[5](Ge[5]N[5]BrSe)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.6900	1.083	2	121.6900	1.174	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]CO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<2>,1|C<4>,1|O<2>}	N[5](Ge[5]N[5]CO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.0635	0.064	2	121.3745	0.658	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]CO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|O<2>,2|C<4>}	N[5](Ge[5]N[5]CO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.6855	1.258	2	121.3745	0.658	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]CdC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cd<4>,2|C<4>}	N[5](Ge[5]N[5]CdC)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.0016	0.951	5	122.0016	0.903	5	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]ClCu)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cl<1>,1|Cu<4>,1|C<4>}	N[5](Ge[5]N[5]ClCu)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.1043	0.665	4	122.1043	0.442	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]ClO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cl<1>,1|C<4>,1|O<2>}	N[5](Ge[5]N[5]ClO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.2115	0.566	2	121.2115	0.321	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]CuO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cu<4>,1|C<4>,1|O<2>}	N[5](Ge[5]N[5]CuO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.5452	0.847	11	122.5452	0.718	11	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]FS)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|F<1>,1|S<1>}	N[5](Ge[5]N[5]FS)(C[5]C[5]C)(CC3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.5135	0.713	2	122.5135	0.509	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]FeO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Fe<5>,1|C<4>,1|O<2>}	N[5](Ge[5]N[5]FeO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.7108	0.409	4	121.7108	0.167	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]NO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,1|O<2>}	N[5](Ge[5]N[5]NO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	120.9705	0.019	2	120.9705	0.000	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]NS)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,1|S<1>}	N[5](Ge[5]N[5]NS)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.1700	1.059	2	122.1700	1.122	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]OO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,2|O<2>}	N[5](Ge[5]N[5]OO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.0672	0.432	6	121.0672	0.186	6	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]OS)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|O<2>,1|S<1>}	N[5](Ge[5]N[5]OS)(C[5]C[5]C)(CC3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	123.6580	0.521	4	123.6580	0.271	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]OS)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|O<2>,1|S<1>}	N[5](Ge[5]N[5]OS)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.0153	0.326	4	121.8878	0.108	6	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]OS)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|O<2>,1|S<2>}	N[5](Ge[5]N[5]OS)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.6330	0.167	2	121.8878	0.108	6	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]PtC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Pt<4>,2|C<4>}	N[5](Ge[5]N[5]PtC)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.9009	0.891	16	121.9009	0.793	16	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]SS)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|S<1>,1|S<2>}	N[5](Ge[5]N[5]SS)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.7280	0.393	6	121.7280	0.154	6	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]Se2)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|Se<2>,1|C<4>}	N[5](Ge[5]N[5]Se2)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.1170	0.922	2	122.1170	0.850	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]SeC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<2>,2|C<4>}	N[5](Ge[5]N[5]SeC)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.8730	3.241	2	121.8730	10.507	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]SeN)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<4>,1|N<3>}	N[5](Ge[5]N[5]SeN)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.5425	0.961	2	122.5425	0.923	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]SeO)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<4>,1|O<2>}	N[5](Ge[5]N[5]SeO)(C[5]C[5]C)(CC3){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	123.0143	0.570	4	123.0143	0.325	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]SeO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<4>,1|O<2>}	N[5](Ge[5]N[5]SeO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.8565	0.299	4	121.8565	0.089	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]SeS)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<4>,1|S<2>}	N[5](Ge[5]N[5]SeS)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.5390	0.450	2	121.5143	0.258	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]SeS)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<2>,1|C<4>,1|S<1>}	N[5](Ge[5]N[5]SeS)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.4895	0.754	2	121.5143	0.258	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]TeN)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Te<1>,1|C<4>,1|N<3>}	N[5](Ge[5]N[5]TeN)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.7315	0.339	2	121.7315	0.115	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]TeO)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Te<1>,1|C<4>,1|O<2>}	N[5](Ge[5]N[5]TeO)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.8453	1.019	10	121.8453	1.039	10	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]ZnC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Zn<4>,2|C<4>}	N[5](Ge[5]N[5]ZnC)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.1780	1.475	4	122.1780	2.176	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5a]N[5]O)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,1|O<2>}	N[5](Ge[5]N[5a]N[5]O)(C[5]C[5]C)(CCHH){1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	120.4130	0.134	2	120.4130	0.018	2	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5a]N[5]S)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,1|S<1>}	N[5](Ge[5]N[5a]N[5]S)(C[5]C[5]C)(CCHH){1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	121.7473	0.310	4	121.7473	0.096	4	121.9869	0.904	128	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5,6]C)2(CHN)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5,6]C)2(CHN){2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]C)(CC[6a]HH){1|H<1>,1|N<3>,3|C<4>}	C(C[5]N[5]2)(NOO)(H)	119.1220	0.000	1	119.1220	0.000	1	119.1220	0.000	1	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH){3|H<1>}	C(C[5]N[5]2)(NOO)(H)	123.4430	0.013	2	123.4430	0.000	2	123.2190	0.151	3	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6]HH)	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CHN){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6]HH){3|H<1>}	C(C[5]N[5]2)(NOO)(H)	122.7710	0.000	1	122.7710	0.000	1	123.2190	0.151	3	122.0026	0.980	140	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-3:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(CC[6a]O)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH){3|H<1>}	C(C[5]N[5]2)(CC[6a]O)(CN)	127.9550	0.000	1	127.9550	0.000	1	127.8100	1.433	3	126.4628	4.187	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-3:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)	C(C[5]N[5]2)(COO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH){3|H<1>}	C(C[5]N[5]2)(COO)(CN)	128.9280	0.000	1	128.9280	0.000	1	127.8100	1.433	3	126.4628	4.187	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-3:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(CNO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]HH){3|H<1>}	C(C[5]N[5]2)(CNO)(CN)	126.5470	0.000	1	126.5470	0.000	1	127.8100	1.433	3	126.4628	4.187	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:N-3:N-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CNN)	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(NOO)(NN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CNN){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]HH){3|H<1>}	C(C[5]N[5]2)(NOO)(NN)	124.4420	0.520	2	124.4420	0.271	2	124.4420	0.271	2	126.4628	4.187	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CC[6a]2)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CC[6a]2){1|C<4>,4|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CH3){2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	125.7080	0.000	1	125.7080	0.000	1	125.7080	0.000	1	125.4963	9.903	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]H)(N[5]C[5]S)(CC[6a]2)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CC[6a]2){1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	128.5320	0.000	1	128.5320	0.000	1	125.3905	19.738	2	125.4963	9.903	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]N)(N[5]C[5]S)(CC[6a]2)	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]C[5]N)(N[5]C[5]S)(CC[6a]2){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|N<2>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	122.2490	0.000	1	122.2490	0.000	1	125.3905	19.738	2	125.4963	9.903	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:4:1:	C[5,6a]-3:N[5]-3:C-3:	B[5]-4:C[5]-3:C-4:	C[5]-3:C-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CCO)	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]C)(CH3)	C(C[5]C[5,6a]N[5])(CC3)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CCO){1|H<1>,4|C<3>}	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]C)(CH3){6|C<3>}	C(C[5]C[5,6a]N[5])(CC3)(O)	123.9820	0.000	1	123.9820	0.000	1	123.9820	0.000	1	124.4510	25.926	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	4:3:4:	3:4:1:	C[5,6a]-3:N[5]-3:C-3:	S[5]-4:C[5]-3:C-4:	C[5]-3:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CHS)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3)	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CHS){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3){2|C<3>}	C(C[5]C[5,6a]N[5])(SC[6a]OO)(H)	124.6855	7.178	2	124.6855	51.521	2	124.6855	51.521	2	124.4510	25.926	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	5:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[4,5]-5:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH)	N[5](Ge[4,5]N[5]O[4]2Cl)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH){1|Cl<1>,1|C<4>,2|O<2>}	N[5](Ge[4,5]N[5]O[4]2Cl)(C[5]C[5]C)(CCHH){1|Ge<5>,1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.5685	0.660	2	122.5685	0.435	2	122.3874	0.348	8	122.3874	0.348	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	5:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[4,5]-5:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH)	N[5](Ge[4,5]N[5]O[4]2N)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,2|O<2>}	N[5](Ge[4,5]N[5]O[4]2N)(C[5]C[5]C)(CCHH){1|Ge<5>,1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.4530	0.939	2	122.4530	0.882	2	122.3874	0.348	8	122.3874	0.348	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	5:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[4,5]-5:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH)	N[5](Ge[4,5]N[5]O[4]2O)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH){1|C<4>,3|O<2>}	N[5](Ge[4,5]N[5]O[4]2O)(C[5]C[5]C)(CCHH){1|Ge<5>,1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.1915	0.982	2	122.1915	0.965	2	122.3874	0.348	8	122.3874	0.348	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:3:3:	5:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[4,5]-5:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH)	N[5](Ge[4,5]N[5a]N[5]O[4]2)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,2|O<2>}	N[5](Ge[4,5]N[5a]N[5]O[4]2)(C[5]C[5]C)(CCHH){1|Ge<5>,1|C<4>,3|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	122.3365	0.008	2	122.3365	0.000	2	122.3874	0.348	8	122.3874	0.348	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:C[5]-3:C[6]-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[5]C[6])(C[5]O[5]CC)(CHH)	N[5](C[5]C[5]C)(C[5]O[5]O)(C[6]C[6]2)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[5]C[6])(C[5]O[5]CC)(CHH){1|O<1>,2|C<3>}	N[5](C[5]C[5]C)(C[5]O[5]O)(C[6]C[6]2){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5])(H)2	128.0760	0.000	1	128.0760	0.000	1	128.0760	0.000	1	126.5835	1.153	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CHH)	N[5](C[6a]C[6a]2)(C[5]N[5]Mn)(C[5]C[5]C)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CHH){1|Mn<6>,1|H<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Mn)(C[5]C[5]C){2|C<3>,2|F<1>,3|H<1>}	C(C[5]C[5]N[5])(H)2	125.3520	0.000	1	125.3520	0.000	1	126.2850	0.773	5	126.5835	1.153	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CHH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CHH){1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5]N[5])(H)2	126.5130	0.000	1	126.9630	0.405	2	126.2850	0.773	5	126.5835	1.153	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CHH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CHH){1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5])(H)2	127.4130	0.000	1	126.9630	0.405	2	126.2850	0.773	5	126.5835	1.153	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CHH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]S)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CHH){1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]S){2|C<3>,4|H<1>}	C(C[5]C[5]N[5])(H)2	126.7090	0.000	1	126.7090	0.000	1	126.2850	0.773	5	126.5835	1.153	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CHH)	N[5](C[6a]C[6a]2)(C[5]O[5]Mn)(C[5]C[5]C)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CHH){1|Mn<6>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]O[5]Mn)(C[5]C[5]C){2|C<3>,4|H<1>}	C(C[5]C[5]N[5])(H)2	125.4380	0.000	1	125.4380	0.000	1	126.2850	0.773	5	126.5835	1.153	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){2|N<3>,3|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C){1|C<4>,2|C<3>,2|N<3>,3|H<1>}	C(C[5]C[5]N[5])(COO)(H)	125.1300	0.000	1	125.1300	0.000	1	125.1300	0.000	1	125.5225	3.642	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]N)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH){1|H<1>,1|N<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]N){4|C<3>,4|H<1>}	C(C[5]C[5]N[5])(CCH)(H)	126.8990	0.000	1	126.8990	0.000	1	126.9890	0.016	2	125.5225	3.642	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH){1|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){3|H<1>,5|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	127.0790	0.000	1	127.0790	0.000	1	126.9890	0.016	2	125.5225	3.642	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]H)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(C[5]C[5]O)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]H){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(C[5]C[5]O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	122.9820	0.000	1	122.9820	0.000	1	122.9820	0.000	1	125.5225	3.642	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:4:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(CCHH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){2|N<3>,3|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C){2|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5])(CCHH)(H)	125.1670	0.000	1	125.1670	0.000	1	123.4982	2.052	4	123.4982	2.052	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:3:3:	3:4:1:	N[5]-3:C[5]-4:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	N[5](C[5]C[5,5]S)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(CCCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){1|S<1>,2|C<3>,2|N<3>}	N[5](C[5]C[5,5]S)(C[6a]C[6a]2)(C[5]C[5]C){2|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5])(CCCH)(H)	122.9420	1.106	3	122.9420	1.222	3	123.4982	2.052	4	123.4982	2.052	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:4:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:O-1:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)	C(C[5]C[5]N[5])(O)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]N[5])(O)2	123.7605	0.521	2	123.7605	0.272	2	123.7605	0.272	2	123.7605	0.272	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:4:3:	3:2:2:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:O-2:O-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)	C(C[5]C[5]N[5])(OLi)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(COO){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]N[5])(OLi)2	124.8420	0.000	1	124.8420	0.000	1	124.8420	0.000	1	124.8420	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:4:3:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C)	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCH){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]C){2|C<3>,6|H<1>}	C(C[5]C[5]N[5])(COO)(H)	125.3665	0.794	2	125.3665	0.631	2	125.3665	0.631	2	123.5268	2.695	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:4:3:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)	C(C[5]C[5]N[5])(CCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]N[5])(CCH)(O)	121.8150	0.424	2	121.8150	0.180	2	121.8150	0.180	2	123.5268	2.695	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	3:4:3:	3:3:1:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C){1|C<4>,2|C<3>,5|H<1>}	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(H)	123.3990	0.000	2	123.3990	0.000	2	123.3990	0.000	2	123.5268	2.695	6	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	4:3:3:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:H-1:H-1:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CHH)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CHH){2|C<2>,2|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]C)(COO){1|N<3>,1|O<1>,2|C<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(H)2	127.8195	0.364	2	127.8195	0.133	2	127.8195	0.133	2	127.8195	0.133	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	4:3:3:	3:3:3:	N[5]-3:C[5]-4:C-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(CC[6a]2)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(CC[6a]2){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C){1|C<4>,1|O<2>,2|H<1>,6|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	123.9920	0.071	2	123.9920	0.005	2	123.9920	0.005	2	123.7157	0.232	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	4:3:3:	3:3:3:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[6a]2)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[6a]2){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C){4|H<1>,6|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	123.1630	0.000	1	123.1630	0.000	1	123.1630	0.000	1	123.7157	0.232	3	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	4:3:4:	3:1:1:	N[5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](N[5]C[5,5]C)(C[5]S[5]CC)(CHH)	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(H)2	C[5](N[5]C[5,5]C)(C[5]S[5]CC)(CHH){1|C<3>,1|C<4>}	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH){1|O<2>,2|C<4>,4|C<3>}	C(C[5]C[5]N[5])(H)2	125.0230	0.000	1	125.0230	0.000	1	125.0230	0.000	1	125.0230	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	3:4:3:	4:4:3:	3:3:2:	N[5]-3:C[5]-4:C-3:	C[3]-4:C[5]-4:C[5]-3:	C[5a]-3:C[5]-3:C-2:	C[5](N[5]C[3]C[5])(C[5]C[5]HH)(CC[5a]C)	N[5](C[3]C[3]2H)(C[5]C[5]HH)(C[5]C[5]C)	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5](N[5]C[3]C[5])(C[5]C[5]HH)(CC[5a]C){2|C<4>,5|H<1>}	N[5](C[3]C[3]2H)(C[5]C[5]HH)(C[5]C[5]C){8|H<1>}	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	126.4380	0.252	2	126.4380	0.063	2	126.4380	0.063	2	126.4380	0.063	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	2:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	O[5]-2:C[5]-3:O-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO)	N[5](O[5]C[5,5])(C[5]C[5]C)(O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO){4|C<3>}	N[5](O[5]C[5,5])(C[5]C[5]C)(O){1|H<1>,3|C<3>}	C(C[5]C[5]N[5])(OC)(O)	118.9155	0.136	2	118.9155	0.019	2	118.9155	0.019	2	118.9155	0.019	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO)	N[5](C[5]C[5,5]C)(O[5]C[5,5])(O)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO){4|C<3>}	N[5](C[5]C[5,5]C)(O[5]C[5,5])(O){1|H<1>,3|C<3>}	C(C[5]C[5,5]N[5])(OC)(O)	120.2750	0.000	1	120.2750	0.000	1	120.2750	0.000	1	121.8695	5.848	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO)	N[5](C[5]C[5,6]C)(O[5]C[5,6])(O)	C(C[5]C[5,6]N[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO){1|C<4>,2|H<1>,2|O<2>}	N[5](C[5]C[5,6]C)(O[5]C[5,6])(O){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]N[5])(OC)(O)	120.2380	0.000	1	120.2380	0.000	1	120.2380	0.000	1	121.8695	5.848	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	N[5](C[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	C(C[5]C[5]N[5])(OC)(O)	119.8150	0.000	1	122.4025	13.390	2	122.4072	6.800	6	121.8695	5.848	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	N[5](C[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|H<1>,1|N<3>}	N[5](C[5]C[5]C)(O[5]C[5])(O){1|N<3>,3|H<1>}	C(C[5]C[5]N[5])(OC)(O)	124.9900	0.000	1	122.4025	13.390	2	122.4072	6.800	6	121.8695	5.848	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	N[5](C[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|C<4>,3|C<3>}	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(OC)(O)	119.9670	0.000	1	122.4095	6.870	4	122.4072	6.800	6	121.8695	5.848	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	N[5](C[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|F<1>,1|H<1>,2|C<3>}	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|F<1>,2|H<1>}	C(C[5]C[5]N[5])(OC)(O)	124.5995	1.139	2	122.4095	6.870	4	122.4072	6.800	6	121.8695	5.848	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	N[5](C[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|H<1>,3|C<3>}	N[5](C[5]C[5]C)(O[5]C[5])(O){2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(OC)(O)	120.4720	0.000	1	122.4095	6.870	4	122.4072	6.800	6	121.8695	5.848	8	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CC[6a]O)	N[5](C[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(CC[6a]O){1|H<1>,3|C<3>}	N[5](C[5]C[5]C)(O[5]C[5])(O){2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	125.1910	0.000	1	125.1910	0.000	1	125.1910	0.000	1	125.1910	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-3:O[5]-2:O-1:	C[5]-3:C[6a]-3:C-3:	C[5](C[5]C[5]CH)(N[5]O[5]O)(CC[6a]C)	N[5](C[5]C[5]C)(O[5]C[5])(O)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]CH)(N[5]O[5]O)(CC[6a]C){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCH)	123.0350	0.000	1	123.0350	0.000	1	123.0350	0.000	1	123.0350	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:2:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:N[5]-2:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]CC)(N[5]N[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(N[5]C[5])(COO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]CC)(N[5]N[5]C)(CC[6a]H){1|O<2>}	N[5](C[5]C[5]C)(N[5]C[5])(COO){1|O<2>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	124.2640	0.000	1	124.2640	0.000	1	124.2640	0.000	1	124.2640	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:H-1:H-1:	C[5](C[5]C[5a]C[6a]C[5])(N[5]C[5]H)(CHH)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[5a]C[6a]C[5])(N[5]C[5]H)(CHH){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(H)2	124.9620	0.000	1	124.9620	0.000	1	124.9620	0.000	1	124.9620	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-2:Cl-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClC)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(CC)(Cl)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClC){1|O<1>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5])(CC)(Cl)	126.1985	0.333	2	126.1985	0.111	2	126.1985	0.111	2	126.1985	0.111	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:1:	C[4,5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]C)(H)	C(C[5]C[4,5]N[5])(CCH)(H)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(CCH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5]C[4,5]N[5])(CCH)(H)	125.8680	0.000	1	125.8680	0.000	1	125.8680	0.000	1	125.7472	1.830	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	124.1670	0.000	1	124.1670	0.000	1	126.9635	15.641	2	125.7472	1.830	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]H)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,2|C<3>,2|F<1>}	C(C[5]C[5]N[5])(CCO)(H)	129.7600	0.000	1	129.7600	0.000	1	126.9635	15.641	2	125.7472	1.830	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C[4]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	125.6153	0.512	4	125.6153	0.262	4	125.6153	0.262	4	125.7472	1.830	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C[4a]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CC[4a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	125.4120	0.000	1	125.4120	0.000	1	125.4120	0.000	1	125.7472	1.830	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]C)2(H)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){1|C<3>,2|H<1>}	N[5](C[5]C[5]C)2(H){4|H<1>}	C(C[5]C[5]N[5])(COO)(H)	125.4880	0.109	2	125.4880	0.012	2	125.7923	0.284	3	125.7472	1.830	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCH){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5])(COO)(H)	126.4010	0.000	1	126.4010	0.000	1	125.7923	0.284	3	125.7472	1.830	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:Cl-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]Cl)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(Cl)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]Cl){1|O<1>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(Cl)	124.8345	0.377	2	124.8345	0.142	2	124.8345	0.142	2	125.7472	1.830	13	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CHO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|Cl<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CHO)(CN)	122.5690	0.000	1	122.5690	0.000	1	122.9765	0.332	2	122.9765	0.332	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CNO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){2|C<3>,3|C<4>}	C(C[5]C[5]N[5])(CNO)(CN)	123.3840	0.000	1	123.3840	0.000	1	122.9765	0.332	2	122.9765	0.332	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:3:	C[5,5]-4:C-3:N[5]-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]F)(CC[6a]C[5])(N[5]C[5]H)	N[5](C[5]C[5,5]C)2(H)	C(C[5]C[5,5]N[5])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5](C[5,5]C[5,5]C[5]F)(CC[6a]C[5])(N[5]C[5]H){1|C<3>,1|C<4>,1|F<1>,1|N<3>,2|H<1>}	N[5](C[5]C[5,5]C)2(H){2|C<4>,2|F<1>}	C(C[5]C[5,5]N[5])(C[5]N[5]O[5])(C[6a]C[6a]2)	126.3775	0.592	2	126.3775	0.350	2	126.3775	0.350	2	123.9671	3.697	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:3:	C[5]-4:C-3:N[5]-3:	C[5]-3:C[5]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](C[5]C[5]FeC)(CC[5a]C[6a])(N[5]C[5]H)	N[5](C[5]C[5]C)(C[5]C[5]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]C[5]FeC)(CC[5a]C[6a])(N[5]C[5]H){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]H)(H){1|Fe<5>,1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	120.7260	0.000	1	120.7260	0.000	1	122.0195	3.346	2	123.9671	3.697	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:3:	C[5]-4:C-3:N[5]-3:	C[5]-3:C[5]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5](C[5]C[5]LiH)(CC[5a]C[6a])(N[5]C[5]H)	N[5](C[5]C[5]C)(C[5]C[5]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5](C[5]C[5]LiH)(CC[5a]C[6a])(N[5]C[5]H){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]H)(H){1|Li<5>,1|C<3>,1|H<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.3130	0.000	1	123.3130	0.000	1	122.0195	3.346	2	123.9671	3.697	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CHN)2	124.2050	0.000	1	124.2050	0.000	1	122.9273	1.561	3	123.9671	3.697	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CHO)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CHO)2	122.2885	0.821	2	122.2885	0.674	2	122.9273	1.561	3	123.9671	3.697	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C-3:N-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCN){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	124.0880	0.409	2	124.0880	0.167	2	124.0880	0.167	2	123.9671	3.697	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]2)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]2){1|O<1>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	125.9190	0.000	1	125.9190	0.000	1	125.9190	0.000	1	123.9671	3.697	10	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:4:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:Si-4:	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(CC[6a]Si)	N[5](C[5]C[5,5]C)(C[5]O[5]O)(H)	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(SiC[6a]CO)	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(CC[6a]Si){1|O<1>,2|C<4>,4|H<1>}	N[5](C[5]C[5,5]C)(C[5]O[5]O)(H){2|C<4>}	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(SiC[6a]CO)	124.9370	0.000	1	124.9370	0.000	1	124.9370	0.000	1	126.7960	6.912	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:3:4:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5](C[5]C[5]ReH)(N[5]C[5]H)(CC[5a]C)	N[5](C[5]C[5]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C[5](C[5]C[5]ReH)(N[5]C[5]H)(CC[5a]C){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)2(H){1|Re<6>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	128.6550	0.000	1	128.6550	0.000	1	128.6550	0.000	1	126.7960	6.912	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:1:	3:4:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:H-1:	C[5]-3:C-4:H-1:	C[5](C[5,6]C[6]2O[5])(N[5]C[5]H)(CCH)	N[5](C[5]C[5,6]C)(C[5]O[5]O)(H)	C(C[5]C[5,6]N[5])(CSiCC)(H)	C[5](C[5,6]C[6]2O[5])(N[5]C[5]H)(CCH){1|O<1>,2|C<4>,4|H<1>}	N[5](C[5]C[5,6]C)(C[5]O[5]O)(H){2|C<4>}	C(C[5]C[5,6]N[5])(CSiCC)(H)	128.1490	0.000	1	128.1490	0.000	1	128.1490	0.000	1	128.1490	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](C[5]C[6]O[5]H)(N[5]C[6a]C[5])(CHH)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[6]O[5]H)(N[5]C[6a]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5])(H)2	127.5900	0.000	1	127.5900	0.000	1	127.5900	0.000	1	127.5900	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[6a]C[5])(CCH)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(C[6a]C[6a]2)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[6a]C[5])(CCH){1|O<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(C[6a]C[6a]2){1|O<2>,1|S<2>,3|C<3>,3|H<1>}	C(C[5]C[5,5]N[5])(COO)(H)	123.7690	0.000	1	123.7690	0.000	1	123.7690	0.000	1	126.0948	2.897	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:3:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(CC[6a]H)	N[5](C[5]C[5,6]C)(C[6a]C[6a]2)(C[5]N[5]S)	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(CC[6a]H){1|S<1>,2|C<3>,3|C<4>,4|H<1>}	N[5](C[5]C[5,6]C)(C[6a]C[6a]2)(C[5]N[5]S){2|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	126.5650	0.000	1	126.5650	0.000	1	126.5650	0.000	1	126.0948	2.897	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CCC)(H)	126.2040	0.000	1	126.2040	0.000	1	126.2040	0.000	1	126.0948	2.897	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]H){1|O<1>}	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O){2|C<4>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	127.8410	0.000	1	127.8410	0.000	1	127.8410	0.000	1	126.0948	2.897	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:4:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6a]HP)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]O)	C(C[5]C[5]N[5])(CH3)(H)	C[5](C[5]C[5,6a]HP)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]O){1|P<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CH3)(H)	123.6840	0.000	1	123.6840	0.000	1	123.6840	0.000	1	123.6840	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|C<4>,1|N<2>,6|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C){2|H<1>,2|N<3>,3|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	128.5850	0.000	1	126.3612	3.599	4	125.6191	3.048	7	125.6191	3.048	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,1|N<2>,7|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C){2|N<3>,3|C<3>,3|H<1>}	C(C[5]C[5,5]N[5])(CH3)(COO)	125.2150	0.000	1	126.3612	3.599	4	125.6191	3.048	7	125.6191	3.048	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,3|C<4>,5|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C){1|C<4>,2|C<3>,2|N<3>,3|H<1>}	C(C[5]C[5,5]N[5])(CH3)(COO)	124.4160	0.000	1	126.3612	3.599	4	125.6191	3.048	7	125.6191	3.048	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){3|C<4>,5|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]C){2|H<1>,2|N<3>,3|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	127.2290	0.000	1	126.3612	3.599	4	125.6191	3.048	7	125.6191	3.048	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]H)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]H){2|H<1>,2|N<3>,3|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	125.6170	0.000	1	125.6170	0.000	1	125.6191	3.048	7	125.6191	3.048	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:3:	3:4:3:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]N)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC){1|N<2>,2|C<4>,5|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(C[5]C[5]N){1|C<4>,1|N<3>,1|S<2>,2|H<1>,3|C<3>}	C(C[5]C[5,5]N[5])(CH3)(COO)	124.1360	0.942	2	124.1360	0.887	2	125.6191	3.048	7	125.6191	3.048	7	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:1:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:O-1:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(COO)	N[5](C[5]C[5,6]C)(C[6a]C[6a]2)(C[5]C[5]CC)	C(C[5]C[5,6]N[5])(O)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(COO){2|C<3>,5|C<4>,5|H<1>}	N[5](C[5]C[5,6]C)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,6]N[5])(O)2	119.5220	0.000	1	119.5220	0.000	1	119.5220	0.000	1	126.3822	15.400	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[5,6a]C[5,5]H)(N[5]C[5,6a]S)(CHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[5,6a]C[5,5]H)(N[5]C[5,6a]S)(CHH){2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(H)2	126.8970	0.000	1	126.8970	0.000	1	126.8970	0.000	1	126.3822	15.400	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:S-4:	C[5]-3:Br-1:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrH)	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	C(C[5]C[5]N[5])(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrH){1|O<1>}	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C(C[5]C[5]N[5])(Br)(H)	129.2450	0.000	1	129.2450	0.000	1	129.2450	0.000	1	126.3822	15.400	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:S-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHH)	N[5](C[5]C[5]C)(C[5]C[5]O)(SC[6a]OO)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHH){1|O<1>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5])(H)2	128.1235	0.104	2	128.1235	0.011	2	128.1235	0.011	2	126.3822	15.400	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:N-2:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CHN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(NN)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CHN){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(NN)(H)	123.3475	0.346	2	123.3475	0.120	2	123.3475	0.120	2	123.3475	0.120	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CCHH)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CCHH){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	C(C[5]C[5,5]N[5])(COO)(H)	124.3645	0.134	2	124.3645	0.018	2	124.4380	0.013	4	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[6a]HH)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	C(C[5]C[5,5]N[5])(COO)(H)	124.5210	0.000	1	124.5115	0.000	2	124.4380	0.013	4	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[6a]HH)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH){1|O<2>,2|C<3>,3|O<1>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	C(C[5]C[5,5]N[5])(COO)(H)	124.5020	0.000	1	124.5115	0.000	2	124.4380	0.013	4	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]2)(CCH)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(C[5]C[5]2H)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]2)(CCH){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(C[5]C[5]2H){1|C<3>,1|O<2>,1|S<2>,2|C<4>,5|H<1>}	C(C[5]C[5,5]N[5])(COO)(H)	125.1600	0.000	1	125.1600	0.000	1	125.1600	0.000	1	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:C[6a]-3:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC[6a]O)	N[5](C[5]C[5,6]C)(C[6a]C[6a]2)(C[5]C[5]CC)	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CC[6a]O){2|C<3>,4|C<4>,6|H<1>}	N[5](C[5]C[5,6]C)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(O)	121.8878	1.048	5	121.8878	1.099	5	121.8878	1.099	5	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.4382	0.568	4	122.4382	0.323	4	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6]H)(H)	122.2719	1.054	16	122.2719	1.112	16	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6a]H)(H)	122.2230	0.431	3	122.2230	0.186	3	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	128.5853	0.541	3	128.5853	0.292	3	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HH)	C(C[5]C[5]N[5])(CC[6]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6]H)(H)	122.0217	0.868	3	122.0217	0.754	3	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|F<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	121.8120	0.502	2	122.0065	0.446	4	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.2010	0.967	2	122.0065	0.446	4	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CC[5]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[5]O)(H)	122.1370	0.081	2	122.1370	0.006	2	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[5a]H)(H)	122.9550	0.472	2	122.9550	0.223	2	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CC[6]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6]H)(H)	121.7120	0.000	1	121.7120	0.000	1	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6a]H)(H)	121.7182	0.756	31	121.7182	0.571	31	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	121.6650	0.000	1	121.6650	0.000	1	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(CCH){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,4|C<3>}	C(C[5]C[5]N[5])(CCH)(H)	127.6690	0.000	1	127.6690	0.000	1	122.3537	2.840	71	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[4]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(C[4]C[4]2)(H)	120.7053	0.987	3	120.7053	0.974	3	120.7053	0.974	3	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[4a]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	121.3296	0.595	7	121.3296	0.353	7	121.2299	0.304	9	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[4a]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[4a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(C[4a]C[4a]2)(H)	120.8810	0.006	2	120.8810	0.000	2	121.2299	0.304	9	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:I-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[5]I)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])2(I)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[5]I){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])2(I)	121.6510	0.280	2	121.6510	0.078	2	121.6510	0.078	2	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CC[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]S)(CC[6a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	121.8360	0.000	1	121.8360	0.000	1	121.8360	0.000	1	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){1|O<1>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5])(CCO)(H)	123.3440	0.000	1	123.3440	0.000	1	123.3440	0.000	1	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]H){1|O<1>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CCHH){4|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	123.4470	0.000	1	123.4470	0.000	1	123.5205	0.011	2	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5]C)(C[5]C[5]O)(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	123.5940	0.000	1	123.5940	0.000	1	123.5205	0.011	2	122.3048	2.635	99	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:C-3:C-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCC)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HH)	C(C[5]C[5]N[5])(CC[6]H)(CHO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCC){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5])(CC[6]H)(CHO)	124.3170	0.000	1	124.3170	0.000	1	124.3170	0.000	1	124.3170	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	3:4:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:C-4:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CCO)	N[5](C[5]C[5,6]C)(C[6a]C[6a]2)(C[5]C[5]CC)	C(C[5]C[5,6]N[5])(CCFF)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CCO){2|C<3>,4|C<4>,6|H<1>}	N[5](C[5]C[5,6]C)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5,6]N[5])(CCFF)(O)	119.3130	0.000	1	119.3130	0.000	1	119.3130	0.000	1	119.3130	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[6]-4:C[5]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[6]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	123.3990	0.000	1	123.3990	0.000	1	122.9740	0.361	2	122.9740	0.361	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-4:	C[6]-4:C[5]-3:H-1:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3)	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[6]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	122.5490	0.000	1	122.5490	0.000	1	122.9740	0.361	2	122.9740	0.361	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:4:4:	3:1:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:C[5]-4:S-4:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CHH)	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CHH){3|C<4>,7|H<1>}	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5])(H)2	125.1250	0.000	1	125.1250	0.000	1	125.1250	0.000	1	125.1250	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	3:4:4:	3:3:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:C[5]-4:S-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CC[6a]H)	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CC[6a]H){1|O<1>,2|C<4>,6|H<1>}	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	123.8040	0.000	1	123.8040	0.000	1	123.8040	0.000	1	123.8040	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:1:	3:2:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:O-1:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5])(OC)(O)	120.8945	0.523	4	120.8945	0.273	4	120.8945	0.273	4	120.8945	0.273	4	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(H){4|H<1>}	C(C[5]C[5]N[5])(CCN)(H)	123.8910	0.000	1	123.8910	0.000	1	125.6935	6.498	2	125.6935	6.498	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:1:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	N[5](C[5]C[5]HH)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(H){4|H<1>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	127.4960	0.000	1	127.4960	0.000	1	125.6935	6.498	2	125.6935	6.498	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:1:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(COO)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCC){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(H){4|H<1>}	C(C[5]C[5]N[5])(COO)(CN)	125.4130	0.000	1	125.4130	0.000	1	125.4130	0.000	1	125.4130	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:2:	3:4:4:	C[5]-4:N[5]-3:C-3:	P[5]-4:C[5]-3:C-2:	C[5]-3:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC)	N[5](P[5]C[6a]O[5]B)(C[5]C[5]C)(CC[6a])	C(C[5]C[5]N[5])(CH3)2	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC){1|B<4>,1|C<3>}	N[5](P[5]C[6a]O[5]B)(C[5]C[5]C)(CC[6a]){2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CH3)2	111.1750	0.000	1	111.1750	0.000	1	111.1750	0.000	1	111.1750	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(C[5]C[5]N[5])(CC[5]C)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){4|H<1>}	C(C[5]C[5]N[5])(CC[5]C)(H)	122.7635	0.284	4	122.7635	0.081	4	122.7635	0.081	4	123.8350	5.801	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:3:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(CC[6a]H)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CC[6a]H){2|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	128.1210	0.000	1	128.1210	0.000	1	128.1210	0.000	1	123.8350	5.801	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:3:	3:4:1:	C[5]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:S-4:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(CHS)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO)	C(C[5]C[5]N[5])(SC[6a]OO)(H)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(CHS){2|C<3>,2|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO){3|C<3>,3|H<1>}	C(C[5]C[5]N[5])(SC[6a]OO)(H)	124.5980	0.000	1	124.5980	0.000	1	124.5980	0.000	1	124.5980	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:1:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CHH)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO)	C(C[5]C[5,5]N[5])(H)2	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C(C[5]C[5,5]N[5])(H)2	128.7630	0.000	1	128.7630	0.000	1	128.7630	0.000	1	128.5235	0.115	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CHH){1|C<4>,2|F<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO){1|O<2>,2|F<1>,3|C<3>}	C(C[5]C[5]N[5])(H)2	128.2840	0.000	1	128.2840	0.000	1	128.2840	0.000	1	128.5235	0.115	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH){4|H<1>}	C(C[5]C[5]N[5])(CC[6a]O)(H)	124.8620	0.000	1	124.8620	0.000	1	124.8620	0.000	1	123.7925	2.288	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]CC)(N[5]C[5]S)(CC[6a]H)	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CC[6a]H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	122.7230	0.000	1	122.7230	0.000	1	122.7230	0.000	1	123.7925	2.288	2	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C[5a]-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	127.2210	0.000	1	127.2210	0.000	1	127.2210	0.000	1	127.0238	0.267	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C[6a]-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(C[6a]N[6a]2)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(CH3){4|H<1>}	C(C[5]C[5]N[5])(C[6a]N[6a]2)(CN)	126.4310	0.000	1	126.4310	0.000	1	126.4310	0.000	1	127.0238	0.267	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C[6a]-3:N-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(CH3){4|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(NO)	126.5110	0.000	1	126.5110	0.000	1	126.5110	0.000	1	127.0238	0.267	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5a]-3:C[5]-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]C){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH){4|H<1>}	C(C[5a]N[5a]S[5a])(C[5]C[5]N[5])(CN)	127.4640	0.000	1	127.4640	0.000	1	127.4640	0.000	1	127.0238	0.267	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:3:2:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[5]-3:C-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CN)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]C){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH){4|H<1>}	C(C[6a]C[6a]N[6a])(C[5]C[5]N[5])(CN)	127.4920	0.000	1	127.4920	0.000	1	127.4920	0.000	1	127.0238	0.267	5	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:C-3:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5])(CCC)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CH3){4|H<1>}	C(C[5]C[5]N[5])(CCC)(COO)	127.1920	0.000	1	127.1920	0.000	1	127.1920	0.000	1	127.1920	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:4:1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:C-4:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCH)	N[5](C[5]C[5,6]HH)(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(CHHN)(H)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCH){2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]C)(SC[6a]OO){2|C<4>,2|H<1>}	C(C[5]C[5]N[5])(CHHN)(H)	126.6880	0.000	1	126.6880	0.000	1	126.6880	0.000	1	126.6880	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP2	C[5]	N[5]	C	4:3:3:	4:3:4:	3:4:4:	C[5]-4:N[5]-3:C-3:	P[5]-4:C[5]-3:C-4:	C[5]-3:C-4:C-4:	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC)	N[5](P[5]C[6a]O[5]B)(C[5]C[5]C)(CC[6a]HH)	C(C[5]C[5]N[5])(CH3)2	C[5](C[5]O[5]HH)(N[5]P[5]C)(CCC){1|B<4>,1|C<3>}	N[5](P[5]C[6a]O[5]B)(C[5]C[5]C)(CC[6a]HH){2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CH3)2	110.7420	0.000	1	110.7420	0.000	1	110.7420	0.000	1	110.7420	0.000	1	124.9410	10.992	1284	124.9432	11.056	1307
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,5]	C	3:2:3:	4:4:3:	3:3:1:	N[5,5]-3:O[5]-2:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:C-3:H-1:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CCH)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]C)	C(C[5]N[5,5]O[5])(CC[6a]C)(H)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CCH){2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]C){6|H<1>}	C(C[5]N[5,5]O[5])(CC[6a]C)(H)	124.4380	0.000	1	124.4380	0.000	1	124.4380	0.000	1	124.4380	0.000	1	124.2137	13.789	9	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,5]	C	3:3:3:	3:3:3:	3:2:1:	N[5,5]-3:C[5]-3:C-3:	N[5,5,6]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]C)(COO)	N[5,5](N[5,5,6]C[5,6]2)(C[5]C[5]C)(C[5]C[5]O)	C(C[5]N[5,5]C[5])(OC)(O)	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]C)(COO){1|C<3>,1|O<1>,3|C<4>}	N[5,5](N[5,5,6]C[5,6]2)(C[5]C[5]C)(C[5]C[5]O){2|C<3>,2|C<4>,3|H<1>}	C(C[5]N[5,5]C[5])(OC)(O)	116.5980	0.000	1	116.5980	0.000	1	116.5980	0.000	1	116.5980	0.000	1	124.2137	13.789	9	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,5]	C	3:3:3:	4:3:3:	3:1:1:	N[5,5]-3:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:H-1:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CHH)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C)(C[5]O[5]O)	C(C[5]N[5,5]C[5])(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CHH){1|O<1>,1|O<2>,2|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C)(C[5]O[5]O){1|C<4>,1|O<1>,1|O<2>}	C(C[5]N[5,5]C[5])(H)2	128.2790	0.000	1	128.2790	0.000	1	128.2790	0.000	1	128.2790	0.000	1	124.2137	13.789	9	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,5]	C	3:3:3:	4:3:3:	3:3:1:	N[5,5]-3:C[5]-3:C-3:	C[3x5]-4:C[5,6a]-3:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](N[5,5]C[5,6a]C[3x5])(C[5]N[5,5]O)(CC[6a]H)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C(C[5]N[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](N[5,5]C[5,6a]C[3x5])(C[5]N[5,5]O)(CC[6a]H){1|H<1>,2|C<3>,2|C<4>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[5]N[5,5]C[5])(C[6a]C[6a]2)(H)	127.1430	0.624	2	127.1430	0.389	2	127.1430	0.389	2	127.1430	0.389	2	124.2137	13.789	9	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,5]	C	3:3:3:	4:4:3:	3:3:1:	N[5,5]-3:C[5]-3:C-3:	C[5,5]-4:S[5]-4:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]O)(CC[6a]H)	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]C)	C(C[5]N[5,5]C[5])(C[6a]C[6a]2)(H)	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]O)(CC[6a]H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5]N[5,5]C[5])(C[6a]C[6a]2)(H)	120.2150	0.000	1	120.2150	0.000	1	120.2150	0.000	1	120.2150	0.000	1	124.2137	13.789	9	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,5]	C	3:4:3:	3:3:3:	3:3:2:	N[5,5]-3:C[5]-4:C-3:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:C-3:O-2:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCO)	N[5,5](N[5,5]C[5]2)(C[5]C[5]C)(C[5]C[5]O)	C(C[5]N[5,5]C[5])(COO)(OSi)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCO){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]C)(C[5]C[5]O){2|C<3>,6|H<1>}	C(C[5]N[5,5]C[5])(COO)(OSi)	125.1945	0.161	2	125.1945	0.026	2	125.1945	0.026	2	125.1945	0.026	2	124.2137	13.789	9	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,5]	C	3:4:3:	3:3:3:	3:4:3:	N[5,5]-3:C[5]-4:C-3:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:C-4:C-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCC)	N[5,5](N[5,5]C[5]2)(C[5]C[5]C)(C[5]C[5]O)	C(C[5]N[5,5]C[5])(CCHH)(COO)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCC){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]C)(C[5]C[5]O){1|C<3>,7|H<1>}	C(C[5]N[5,5]C[5])(CCHH)(COO)	123.7180	0.000	1	123.7180	0.000	1	123.7180	0.000	1	123.7180	0.000	1	124.2137	13.789	9	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,6]	C	3:3:3:	4:3:3:	3:3:3:	N[5,6]-3:N[5]-3:C-3:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:C[6a]-3:N-3:	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CC[6a]N)	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6]C[6]N[5])(C[5]N[5]C)	C(C[5]N[5,6]N[5])(C[6a]C[6a]2)(NC[6a]C)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CC[6a]N){1|H<1>,2|C<4>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6]C[6]N[5])(C[5]N[5]C){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C(C[5]N[5,6]N[5])(C[6a]C[6a]2)(NC[6a]C)	128.8150	0.000	1	128.8150	0.000	1	128.8150	0.000	1	128.8150	0.000	1	125.8897	42.131	3	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,6]	C	3:3:3:	4:4:3:	3:2:1:	N[5,6]-3:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(COO)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(COO){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[6]C[6]HH)(C[5]C[5]C){1|O<1>,2|H<1>,5|C<3>}	C(C[5]N[5,6]C[5])(OC)(O)	118.4510	0.000	1	118.4510	0.000	1	118.4510	0.000	1	118.4510	0.000	1	125.8897	42.131	3	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5,6]	C	3:3:3:	4:4:3:	3:3:1:	N[5,6]-3:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:C[6a]-3:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]O)(CC[6a]H)	N[5,6](C[5,6]C[6,6a]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]O)(CC[6a]H){1|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[6,6a]O[5]C)(C[6]C[6]HH)(C[5]C[5]C){1|O<1>,2|C<3>,2|H<1>}	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(H)	130.4030	0.000	1	130.4030	0.000	1	130.4030	0.000	1	130.4030	0.000	1	125.8897	42.131	3	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:2:3:	3:3:4:	3:3:2:	N[5]-3:S[5]-2:C-3:	C[5]-3:C[5]-3:C-4:	C[5]-3:C[6a]-3:O-2:	C[5](N[5]C[5]C)(S[5]C[5])(CC[6a]O)	N[5](C[5]C[5]C)(C[5]S[5]C)(CH3)	C(C[5]N[5]S[5])(C[6a]C[6a]2)(OC)	C[5](N[5]C[5]C)(S[5]C[5])(CC[6a]O){2|C<4>}	N[5](C[5]C[5]C)(C[5]S[5]C)(CH3){1|C<4>}	C(C[5]N[5]S[5])(C[6a]C[6a]2)(OC)	129.4030	0.000	1	129.4030	0.000	1	129.4030	0.000	1	129.4030	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:2:3:	3:4:3:	3:4:1:	N[5]-3:N[5]-2:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C-4:O-1:	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)	C(C[5]N[5]2)(CH3)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCO){1|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C){2|H<1>,3|C<3>}	C(C[5]N[5]2)(CH3)(O)	124.7270	0.000	1	124.7270	0.000	1	124.7270	0.000	1	124.7270	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:2:3:	4:3:1:	3:3:1:	N[5]-3:N[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)(N[5]C[5])(CC[5]H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){2|H<1>}	C(C[5]N[5]2)2(H)	126.6790	0.000	1	126.6790	0.000	1	126.6790	0.000	1	127.8510	2.747	2	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:2:3:	4:3:1:	3:3:1:	N[5]-3:O[5]-2:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:H-1:	C[5](N[5]C[5]H)(O[5]C[5])(CCH)	N[5](C[5]C[5]CC)(C[5]O[5]C)(H)	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5]H)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]C)(H){2|H<1>}	C(C[5]N[5]O[5])(CCO)(H)	129.0230	0.000	1	129.0230	0.000	1	129.0230	0.000	1	127.8510	2.747	2	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:2:3:	4:3:3:	3:2:1:	N[5]-3:N[5]-2:C-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[5,5]C[6a])(N[5]N[5])(COO)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]C)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[5,5]C[6a])(N[5]N[5])(COO){2|C<4>,3|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]C){1|N<3>,2|C<4>,4|C<3>,4|H<1>}	C(C[5]N[5]2)(OC)(O)	122.5815	0.510	2	122.5815	0.260	2	122.5815	0.260	2	123.1877	1.232	3	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:2:3:	4:3:3:	3:2:1:	N[5]-3:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){1|C<4>,4|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C){1|H<1>,1|N<2>,5|C<3>}	C(C[5]N[5]2)(OC)(O)	124.4000	0.000	1	124.4000	0.000	1	124.4000	0.000	1	123.1877	1.232	3	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:2:	4:3:4:	3:3:1:	N[5]-3:C-3:O[5]-2:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[6a]-3:Br-1:	C[5](N[5]C[5]S)(CC[6a]Br)(O[5]C[5])	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO)	C(C[5]N[5]O[5])(C[6a]C[6a]2)(Br)	C[5](N[5]C[5]S)(CC[6a]Br)(O[5]C[5]){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]C)(SC[6a]OO){1|C<4>,1|H<1>}	C(C[5]N[5]O[5])(C[6a]C[6a]2)(Br)	128.8210	0.000	1	128.8210	0.000	1	128.8210	0.000	1	128.8210	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	3:3:1:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CC[6a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	129.8000	0.000	1	129.8000	0.000	1	129.8000	0.000	1	129.8000	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	3:3:2:	3:1:1:	C[5,6]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:O-2:	C[5]-3:H-1:H-1:	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]O)(CHH)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC)	C(C[5]C[5,6]N[5])(H)2	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]O)(CHH){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC){1|C<4>,1|O<2>}	C(C[5]C[5,6]N[5])(H)2	127.2280	0.305	2	127.2280	0.093	2	127.2280	0.093	2	127.2280	0.093	2	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	3:3:3:	3:2:1:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(COO){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(OC)(O)	118.2060	0.000	1	118.2060	0.000	1	118.2060	0.000	1	118.2060	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:1:	N[5]-3:C[5]-3:C-3:	P[5,6]-3:C[6a]-3:C[5]-3:	C[5]-3:N-3:H-1:	C[5](N[5]P[5,6]C[6a])(C[5]P[5,6]O)(CHN)	N[5](P[5,6]P[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(NC[6a]H)(H)	C[5](N[5]P[5,6]C[6a])(C[5]P[5,6]O)(CHN){2|C<3>,2|C<4>}	N[5](P[5,6]P[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]C){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	C(C[5]C[5]N[5])(NC[6a]H)(H)	121.3760	0.000	1	121.3760	0.000	1	121.3760	0.000	1	121.3760	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-3:C[6a]-3:C[5]-3:	C[6a]-3:C[5]-3:O-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[6a]O)	N[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]N[5]C)	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[6a]O){5|C<3>}	N[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]N[5]C){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	126.7140	0.000	1	126.7140	0.000	1	126.7140	0.000	1	126.7140	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	3:3:3:	3:3:4:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C[5]-3:C[5]-3:	P[5]-3:C[5]-3:C-4:	C[5](N[5]C[6a]C[5])2(CP[5]C)	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C)	C(P[5]C[5]P[5])(C[5]N[5]2)(CC3)	C[5](N[5]C[6a]C[5])2(CP[5]C){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]N[5]C){1|H<1>,2|C<4>,3|C<3>}	C(P[5]C[5]P[5])(C[5]N[5]2)(CC3)	123.2230	0.000	1	123.2230	0.000	1	123.2230	0.000	1	123.2230	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	3:3:3:	3:4:4:	C[5,6a]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:N[5a]-3:	C[5]-3:Si-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2)	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2){2|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	126.2790	0.000	1	126.2790	0.000	1	126.2790	0.000	1	126.2790	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	3:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CC[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CC[6a]H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	128.9150	0.000	1	128.9150	0.000	1	128.9150	0.000	1	128.9150	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C[5]-3:H-1:	C[5](N[5]C[5]H)2(CC[5]H)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)2(H)	C[5](N[5]C[5]H)2(CC[5]H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){3|H<1>}	C(C[5]N[5]2)2(H)	125.3160	3.541	2	125.3160	12.540	2	125.3160	12.540	2	125.3160	12.540	2	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:1:	3:3:2:	N[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-3:C-3:C-2:	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	N[5](C[5]C[5]HH)(C[5]N[5]C)(H)	C(C[5]N[5]2)(CC[6a]O)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]C)(H){1|C<4>,2|H<1>}	C(C[5]N[5]2)(CC[6a]O)(CN)	121.9110	0.000	1	121.9110	0.000	1	121.9110	0.000	1	121.9110	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(CC[6a]O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(CC[6a]O){1|C<2>,1|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C){1|C<2>,2|H<1>,6|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(O)	119.7140	0.000	1	119.7140	0.000	1	119.7140	0.000	1	119.7140	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:4:	3:1:1:	C[5,6a]-3:N[5]-3:C-3:	S[5]-4:C[5]-3:C-4:	C[5]-3:Cl-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CClH)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3)	C(C[5]C[5,6a]N[5])(Cl)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CClH){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CH3){2|C<3>}	C(C[5]C[5,6a]N[5])(Cl)(H)	129.9580	0.000	1	129.9580	0.000	1	129.9580	0.000	1	129.9580	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:4:	3:2:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:O-2:O-1:	C[5](C[5]C[5]C)(N[5]C[5]C)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CCCH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(COO){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CCCH){5|C<3>}	C(C[5]C[5]N[5])(OC)(O)	121.9750	0.000	1	121.9750	0.000	1	121.9750	0.000	1	121.9750	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CHN)	N[5](C[5]C[5]HH)(C[5]C[5]C)(CC3)	C(C[5]C[5]N[5])(NCH)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHN){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(CC3){1|O<1>,2|H<1>}	C(C[5]C[5]N[5])(NCH)(H)	124.0930	0.000	1	124.0930	0.000	1	124.0930	0.000	1	125.4967	10.616	4	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]S)(CC[6a]H)	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5]C)(N[5]C[5]S)(CC[6a]H){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(SC[6a]OO){2|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	125.8440	0.000	1	125.8440	0.000	1	125.8440	0.000	1	125.4967	10.616	4	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:C[5]-3:C-3:	Ge[5]-4:C[5]-3:C-4:	C[5]-3:C-3:H-1:	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	N[5](Ge[5]N[5]CdC)(C[5]C[5]C)(CCHH)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cd<4>,2|C<4>}	N[5](Ge[5]N[5]CdC)(C[5]C[5]C)(CCHH){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CCH)(H)	122.2040	0.000	1	122.2040	0.000	1	122.2040	0.000	1	125.4967	10.616	4	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:1:	N[5]-3:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:N-3:H-1:	C[5](N[5]C[5,6]C)2(CHN)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]C)(CC[6a]HH)	C(C[5]N[5]2)(NOO)(H)	C[5](N[5]C[5,6]C)2(CHN){2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]C)(CC[6a]HH){1|H<1>,1|N<3>,3|C<4>}	C(C[5]N[5]2)(NOO)(H)	129.8460	0.000	1	129.8460	0.000	1	129.8460	0.000	1	125.4967	10.616	4	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:3:3:	4:3:4:	3:3:3:	C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]N)(N[5]C[5]S)(CC[6a]2)	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]C[5]N)(N[5]C[5]S)(CC[6a]2){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]C)(SC[6a]OO){1|N<2>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	121.5900	0.000	1	121.5900	0.000	1	121.5900	0.000	1	121.5900	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:4:3:	3:4:3:	3:3:3:	N[5]-3:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC[6a]2)	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC[6a]2){1|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C){3|H<1>,4|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	126.7270	0.000	1	126.7270	0.000	1	126.7270	0.000	1	126.7270	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:4:3:	4:3:3:	3:3:3:	N[5]-3:C[5]-4:C-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(CC[6a]2)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(CC[6a]2){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C){1|C<4>,1|O<2>,2|H<1>,6|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	127.2430	1.022	2	127.2430	1.045	2	127.2430	1.045	2	127.7607	1.327	3	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	3:4:3:	4:3:3:	3:3:3:	N[5]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CC[6a]2)	N[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]C)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(CC[6a]2){1|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]C){2|H<1>,6|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	128.7960	0.000	1	128.7960	0.000	1	128.7960	0.000	1	127.7607	1.327	3	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	3:3:2:	3:3:1:	C[5,5]-4:N[5]-3:C-3:	C[5]-3:C[6a]-3:O[5]-2:	C[5]-3:C[6a]-3:I-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]O[5])(CC[6a]I)	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(O[5]C[5,5])	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(I)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]O[5])(CC[6a]I){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[5,5]C)(C[6a]C[6a]2)(O[5]C[5,5]){4|C<3>,4|H<1>}	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(I)	122.6760	0.693	2	122.6760	0.480	2	122.6760	0.480	2	122.6760	0.480	2	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	3:3:4:	3:1:1:	C[5,5]-4:N[5]-3:C-3:	N[5]-3:C[5]-3:C-4:	C[5]-3:H-1:H-1:	C[5](C[5,5]C[5]3)(N[5]N[5]C)(CHH)	N[5](N[5]C[6a]C[5])(C[5]C[5,5]C)(CH3)	C(C[5]C[5,5]N[5])(H)2	C[5](C[5,5]C[5]3)(N[5]N[5]C)(CHH){1|O<1>,5|C<3>}	N[5](N[5]C[6a]C[5])(C[5]C[5,5]C)(CH3){1|O<1>,4|C<3>}	C(C[5]C[5,5]N[5])(H)2	125.1900	1.153	2	125.1900	1.328	2	125.1900	1.328	2	125.0596	2.064	5	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	3:3:4:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:H-1:I-1:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]S)(CHI)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(H)(I)	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]S)(CHI){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5]N[5])(H)(I)	123.9075	0.251	2	123.9075	0.063	2	123.9075	0.063	2	125.0596	2.064	5	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	3:3:4:	3:1:1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C[5]-3:S-4:	C[5]-3:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CHH)	N[5](C[5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CHH){4|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO){1|H<1>,4|C<3>}	C(C[5]C[5]N[5])(H)2	127.1030	0.000	1	127.1030	0.000	1	127.1030	0.000	1	125.0596	2.064	5	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:1:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]S)(CC[6a]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SCOO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]S)(CC[6a]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SCOO){1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	120.0320	0.000	1	120.0320	0.000	1	120.0320	0.000	1	120.0320	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	3:3:4:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CC[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO)	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CC[6a]2){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(SC[6a]OO){1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(C[6a]C[6a]2)2	123.1690	0.000	1	123.1690	0.000	1	123.1690	0.000	1	123.1690	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	3:4:4:	3:3:1:	C[5,6]-4:N[5]-3:C-3:	C[5]-3:C[5]-4:S-4:	C[5]-3:C[6a]-3:H-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CC[6a]H)	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(CC[6a]H){1|C<3>,1|C<4>,1|O<1>,6|H<1>}	N[5](C[5]C[5,6]C)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,6]N[5])(C[6a]C[6a]2)(H)	124.1810	0.000	1	124.1810	0.000	1	124.1810	0.000	1	124.1810	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	4:3:3:	3:3:3:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-3:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O)	C(C[5]C[5]N[5])(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5])(COO)2	127.3030	0.000	1	127.3030	0.000	1	127.3030	0.000	1	127.3030	0.000	1	125.1745	9.200	44	125.0584	10.896	56
818	542	930	0:SP2_SP2_SP3	C[5]	N[5]	C	4:3:3:	4:3:4:	3:1:1:	C[3,5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-3:H-1:H-1:	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO)	C(C[5]C[3,5]N[5])(H)2	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]S)(CHH){1|C<3>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]C)(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>}	C(C[5]C[3,5]N[5])(H)2	127.3800	0.000	1	127.3800	0.000	1	127.3800	0.000	1	127.3800	0.000	1	125.1745	9.200	44	125.0584	10.896	56