890	643	924	0:SP3_SP-NON_SP2	As	C[6a]	Br	3:3:3:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)3(Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2Br)	Br(AsC[6a]3)	As(C[6a]C[6a]2)3(Br)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(AsC[6a]2Br){1|C<3>,2|H<1>}	Br(AsC[6a]3)	106.8520	1.281	3	106.8520	1.640	3	107.7607	2.762	18	107.7607	2.762	18	107.7607	2.762	18	107.7607	2.762	18
890	643	924	0:SP3_SP-NON_SP2	As	C[6a]	Br	3:3:3:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)3(Br)	C[6a](C[6a]C[6a]H)2(AsC[6a]2Br)	Br(AsC[6a]3)	As(C[6a]C[6a]2)3(Br)	C[6a](C[6a]C[6a]H)2(AsC[6a]2Br){1|C<3>,2|H<1>}	Br(AsC[6a]3)	107.9425	1.705	15	107.9425	2.907	15	107.7607	2.762	18	107.7607	2.762	18	107.7607	2.762	18	107.7607	2.762	18
890	643	930	0:SP3_SP2_SP2	As	C[6a]	C	3:3:3:3:	3:3:4:	4:2:3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:As-4:	As-4:Se-2:C-3:	As(C[6a]C[6a]2)3(CSeC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	C(AsC[6a]3)(SeC[6a])(COO)	As(C[6a]C[6a]2)3(CSeC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	C(AsC[6a]3)(SeC[6a])(COO)	112.3107	4.978	3	112.3107	24.785	3	112.3107	24.785	3	112.3107	24.785	3	110.3803	27.132	18	110.3803	27.132	18
890	643	930	0:SP3_SP2_SP2	As	C[6a]	C	3:3:3:3:	3:3:4:	4:3:2:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:As-4:	As-4:C-3:C-2:	As(C[6a]C[6a]2)3(CCC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	C(AsC[6a]3)(CCC)(CN)	As(C[6a]C[6a]2)3(CCC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	C(AsC[6a]3)(CCC)(CN)	111.3623	10.608	3	111.3623	112.521	3	111.3623	112.521	3	111.3623	112.521	3	110.3803	27.132	18	110.3803	27.132	18
890	643	930	0:SP3_SP2_SP2	As	C[6a]	C	3:3:3:3:	3:3:4:	4:4:2:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:As-4:	As-4:As-4:C-2:	As(C[6a]C[6a]2)3(CAsC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C)	C(AsC[6a]3)2(CN)	As(C[6a]C[6a]2)3(CAsC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2C){1|C<3>,2|H<1>}	C(AsC[6a]3)2(CN)	109.6522	3.887	12	109.6522	15.109	12	109.6522	15.109	12	109.6522	15.109	12	110.3803	27.132	18	110.3803	27.132	18
890	643	941	0:SP3_SP2_SP2	As	C[6a]	N	3:3:3:2:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:As-4:	As-4:C-3:	As(C[6a]C[6a]2)3(NC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N)	N(AsC[6a]3)(CCO)	As(C[6a]C[6a]2)3(NC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N){1|C<3>,2|H<1>}	N(AsC[6a]3)(CCO)	110.4063	6.659	3	110.4063	44.340	3	110.4063	44.340	3	110.4063	44.340	3	110.2992	34.055	6	110.2992	34.055	6
890	643	941	0:SP3_SP2_SP2	As	C[6a]	N	3:3:3:2:	3:3:4:	4:4:	C[6a]-3:C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:As-4:	As-4:S-4:	As(C[6a]C[6a]2)3(NS)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N)	N(AsC[6a]3)(SCOO)	As(C[6a]C[6a]2)3(NS)	C[6a](C[6a]C[6a]H)2(AsC[6a]2N){1|C<3>,2|H<1>}	N(AsC[6a]3)(SCOO)	110.1920	6.385	3	110.1920	40.762	3	110.1920	40.762	3	110.1920	40.762	3	110.2992	34.055	6	110.2992	34.055	6
890	643	944	0:SP3_SP-NON_SP2	As	C[6a]	I	3:3:3:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:C[6a]-3:I-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)3(I)	C[6a](C[6a]C[6a]H)2(AsC[6a]2I)	I(AsC[6a]3)	As(C[6a]C[6a]2)3(I)	C[6a](C[6a]C[6a]H)2(AsC[6a]2I){1|C<3>,2|H<1>}	I(AsC[6a]3)	110.7284	2.832	13	110.7284	8.022	13	110.7284	8.022	13	110.7284	8.022	13	110.7284	8.022	13	110.7284	8.022	13
890	643	945	0:SP3_SP2_SP3	As	C[6a]	P	3:3:3:3:	3:3:4:	3:4:3:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	C[6a]-3:C[6a]-3:As-4:	C[6a]-3:As-4:P-3:	As(C[6a]C[6a]2)3(PC[6a]P)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P)	P(C[6a]C[6a]2)(AsC[6a]3)(PC[6a]As)	As(C[6a]C[6a]2)3(PC[6a]P)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P){1|C<3>,2|H<1>}	P(C[6a]C[6a]2)(AsC[6a]3)(PC[6a]As)	109.7703	3.886	6	109.7703	15.098	6	109.7703	15.098	6	109.7703	15.098	6	108.7248	31.737	12	108.7248	31.737	12
890	643	945	0:SP3_SP2_SP3	As	C[6a]	P	3:3:3:3:	3:3:4:	4:4:4:	C[6a]-3:C[6a]-3:C[6a]-3:P-3:	C[6a]-3:C[6a]-3:As-4:	As-4:As-4:C-4:	As(C[6a]C[6a]2)3(PAsC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P)	P(AsC[6a]3)2(CH3)	As(C[6a]C[6a]2)3(PAsC)	C[6a](C[6a]C[6a]H)2(AsC[6a]2P){1|C<3>,2|H<1>}	P(AsC[6a]3)2(CH3)	107.6793	7.218	6	107.6793	52.100	6	107.6793	52.100	6	107.6793	52.100	6	108.7248	31.737	12	108.7248	31.737	12
890	643	977	0:SP3_SP-NON_SP2	As	C[6a]	S	3:3:4:1:	3:3:4:	4:	C[6a]-3:C[6a]-3:C-4:S-1:	C[6a]-3:C[6a]-3:As-4:	As-4:	As(C[6a]C[6a]2)2(CCHH)(S)	C[6a](C[6a]C[6a]H)2(AsC[6a]CS)	S(AsC[6a]2C)	As(C[6a]C[6a]2)2(CCHH)(S)	C[6a](C[6a]C[6a]H)2(AsC[6a]CS){1|C<3>,2|H<1>}	S(AsC[6a]2C)	113.3000	1.052	2	113.3000	1.107	2	113.3000	1.107	2	113.3000	1.107	2	113.3000	1.107	2	113.3000	1.107	2
890	643	984	0:SP3_SP-NON_SP2	As	C[6a]	Ga	3:3:4:4:	3:3:4:	4:1:1:1:	C[6a]-3:C[6a]-3:C-4:Ga-4:	C[6a]-3:C[6a]-3:As-4:	As-4:I-1:I-1:I-1:	As(C[6a]C[6a]2)2(CCHH)(GaI3)	C[6a](C[6a]C[6a]H)2(AsC[6a]GaC)	Ga(AsC[6a]2C)(I)3	As(C[6a]C[6a]2)2(CCHH)(GaI3)	C[6a](C[6a]C[6a]H)2(AsC[6a]GaC){1|C<3>,2|H<1>}	Ga(AsC[6a]2C)(I)3	114.8303	1.595	4	114.8303	2.545	4	114.8303	2.545	4	114.8303	2.545	4	114.8303	2.545	4	114.8303	2.545	4
890	727	727	0:SP3_SP2_SP2	As	C[5a]	C[5a]	3:3:3:1:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:As-4:	C[5a]-3:S[5a]-2:As-4:	As(C[5a]C[5a]S[5a])3(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O)	As(C[5a]C[5a]S[5a])3(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O){2|H<1>}	108.3645	0.896	2	108.3645	0.803	2	108.3645	0.803	2	108.3645	0.803	2	108.3645	0.803	2	108.3645	0.803	2
890	727	863	0:SP3_SP2_SP2	As	C[5a]	O	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:As-4:	As-4:	As(C[5a]C[5a]S[5a])3(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O)	O(AsC[5a]3)	As(C[5a]C[5a]S[5a])3(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O){2|H<1>}	O(AsC[5a]3)	111.2790	2.193	2	111.2790	4.811	2	111.2790	4.811	2	111.2790	4.811	2	111.2790	4.811	2	111.2790	4.811	2
890	762	863	0:SP3_SP2_SP2	As	C[6]	O	3:2:2:1:	3:3:4:	4:	C[6]-3:O-2:O-2:O-1:	C[6]-3:C[6]-3:As-4:	As-4:	As(C[6]C[6]2)(OH)2(O)	C[6](C[6]C[6]H)2(AsO3)	O(AsC[6]OO)	As(C[6]C[6]2)(OH)2(O)	C[6](C[6]C[6]H)2(AsO3){1|C<3>,1|H<1>}	O(AsC[6]OO)	110.9400	0.000	1	110.9400	0.000	1	110.9400	0.000	1	110.9400	0.000	1	110.9400	0.000	1	110.9400	0.000	1
890	762	893	0:SP3_SP2_SP3	As	C[6]	O	3:2:2:1:	3:3:4:	4:1:	C[6]-3:O-2:O-2:O-1:	C[6]-3:C[6]-3:As-4:	As-4:H-1:	As(C[6]C[6]2)(OH)2(O)	C[6](C[6]C[6]H)2(AsO3)	O(AsC[6]OO)(H)	As(C[6]C[6]2)(OH)2(O)	C[6](C[6]C[6]H)2(AsO3){1|C<3>,1|H<1>}	O(AsC[6]OO)(H)	107.7450	0.137	2	107.7450	0.019	2	107.7450	0.019	2	107.7450	0.019	2	107.7450	0.019	2	107.7450	0.019	2
890	863	863	0:SP3_SP2_SP2	As	O	O	1:1:1:1:	4:	4:	O-1:O-1:O-1:O-1:	As-4:	As-4:	As(O)4	O(AsO3)	O(AsO3)	As(O)4	O(AsO3)	O(AsO3)	109.3911	4.009	13	109.3911	16.073	13	109.3911	16.073	13	109.3911	16.073	13	112.7510	8.642	65	112.7510	8.642	65
890	863	863	0:SP3_SP2_SP2	As	O	O	2:1:1:1:	4:	4:	O-2:O-1:O-1:O-1:	As-4:	As-4:	As(OH)(O)3	O(AsO3)	O(AsO3)	As(OH)(O)3	O(AsO3)	O(AsO3)	112.2742	1.039	21	112.2742	1.079	21	112.2742	1.079	21	112.2742	1.079	21	112.7510	8.642	65	112.7510	8.642	65
890	863	863	0:SP3_SP2_SP2	As	O	O	2:2:1:1:	4:	4:	O-2:O-2:O-1:O-1:	As-4:	As-4:	As(OH)2(O)2	O(AsO3)	O(AsO3)	As(OH)2(O)2	O(AsO3)	O(AsO3)	114.9690	1.669	22	114.9690	2.787	22	114.9690	2.787	22	114.9690	2.787	22	112.7510	8.642	65	112.7510	8.642	65
890	863	863	0:SP3_SP2_SP2	As	O	O	3:2:1:1:	4:	4:	C[6a]-3:O-2:O-1:O-1:	As-4:	As-4:	As(C[6a]C[6a]2)(OH)(O)2	O(AsC[6a]OO)	O(AsC[6a]OO)	As(C[6a]C[6a]2)(OH)(O)2	O(AsC[6a]OO)	O(AsC[6a]OO)	113.5117	1.643	7	113.5117	2.698	7	113.5117	2.698	7	113.5117	2.698	7	112.7510	8.642	65	112.7510	8.642	65
890	863	863	0:SP3_SP2_SP2	As	O	O	4:4:1:1:	4:	4:	C-4:C-4:O-1:O-1:	As-4:	As-4:	As(CH3)2(O)2	O(AsCCO)	O(AsCCO)	As(CH3)2(O)2	O(AsCCO)	O(AsCCO)	112.5365	0.216	2	112.5365	0.047	2	112.5365	0.047	2	112.5365	0.047	2	112.7510	8.642	65	112.7510	8.642	65
890	863	893	0:SP3_SP2_SP3	As	O	O	2:1:1:1:	4:	4:1:	O-2:O-1:O-1:O-1:	As-4:	As-4:H-1:	As(OH)(O)3	O(AsO3)	O(AsO3)(H)	As(OH)(O)3	O(AsO3)	O(AsO3)(H)	106.4740	2.545	21	106.4740	6.475	21	106.4740	6.475	21	106.4740	6.475	21	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	2:2:1:1:	4:	4:1:	O-2:O-2:O-1:O-1:	As-4:	As-4:H-1:	As(OH)2(O)2	O(AsO3)	O(AsO3)(H)	As(OH)2(O)2	O(AsO3)	O(AsO3)(H)	109.0688	2.580	88	109.0688	6.658	88	109.0688	6.658	88	109.0688	6.658	88	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	2:2:2:1:	4:	4:1:	O-2:O-2:O-2:O-1:	As-4:	As-4:H-1:	As(OH)3(O)	O(AsO3)	O(AsO3)(H)	As(OH)3(O)	O(AsO3)	O(AsO3)(H)	112.3843	3.013	9	112.3843	9.080	9	112.3843	9.080	9	112.3843	9.080	9	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:1:1:	4:	4:1:	C[6a]-3:O-2:O-1:O-1:	As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OH)(O)2	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OH)(O)2	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	107.8961	2.590	14	107.8961	6.709	14	107.8961	6.709	14	107.8961	6.709	14	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:2:1:	4:	4:1:	C[6]-3:O-2:O-2:O-1:	As-4:	As-4:H-1:	As(C[6]C[6]2)(OH)2(O)	O(AsC[6]OO)	O(AsC[6]OO)(H)	As(C[6]C[6]2)(OH)2(O)	O(AsC[6]OO)	O(AsC[6]OO)(H)	111.1590	0.994	2	111.1590	0.988	2	111.1590	0.988	2	111.3768	15.005	15	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:2:1:	4:	4:1:	C[6a]-3:O-2:O-2:O-1:	As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OAs)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OAs)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	117.3270	0.000	1	117.3270	0.000	1	111.4103	17.415	13	111.3768	15.005	15	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:2:1:	4:	4:1:	C[6a]-3:O-2:O-2:O-1:	As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OCd)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OCd)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	108.8370	0.000	1	108.8370	0.000	1	111.4103	17.415	13	111.3768	15.005	15	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:2:1:	4:	4:1:	C[6a]-3:O-2:O-2:O-1:	As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OH)2(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OH)2(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	112.0361	2.978	8	112.0361	8.868	8	111.4103	17.415	13	111.3768	15.005	15	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:2:1:	4:	4:1:	C[6a]-3:O-2:O-2:O-1:	As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OMn)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OMn)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	105.9115	5.887	2	105.9115	34.653	2	111.4103	17.415	13	111.3768	15.005	15	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:2:1:	4:	4:1:	C[6a]-3:O-2:O-2:O-1:	As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OSi)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OSi)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	114.0580	0.000	1	114.0580	0.000	1	111.4103	17.415	13	111.3768	15.005	15	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:2:1:	4:	4:4:	C[6a]-3:O-2:O-2:O-1:	As-4:	As-4:As-4:	As(C[6a]C[6a]2)(OAs)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)2	As(C[6a]C[6a]2)(OAs)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)2	105.1030	0.000	1	105.1030	0.000	1	105.1030	0.000	1	107.9375	16.069	2	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:2:2:1:	4:	4:4:	C[6a]-3:O-2:O-2:O-1:	As-4:	As-4:Si-4:	As(C[6a]C[6a]2)(OSi)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(SiC[6a]3)	As(C[6a]C[6a]2)(OSi)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(SiC[6a]3)	110.7720	0.000	1	110.7720	0.000	1	110.7720	0.000	1	107.9375	16.069	2	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:3:2:1:	4:	4:1:	C[6a]-3:O-3:O-2:O-1:	As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OCd2)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OCd2)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	110.9780	0.000	1	110.9780	0.000	1	109.4170	4.873	2	109.4170	4.873	2	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	3:3:2:1:	4:	4:1:	C[6a]-3:O-3:O-2:O-1:	As-4:	As-4:H-1:	As(C[6a]C[6a]2)(OMn2)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OMn2)(OH)(O)	O(AsC[6a]OO)	O(AsC[6a]OO)(H)	107.8560	0.000	1	107.8560	0.000	1	109.4170	4.873	2	109.4170	4.873	2	109.0215	9.552	152	109.0215	9.552	152
890	863	893	0:SP3_SP2_SP3	As	O	O	4:4:2:1:	4:	4:1:	C-4:C-4:O-2:O-1:	As-4:	As-4:H-1:	As(CH3)2(OH)(O)	O(AsCCO)	O(AsCCO)(H)	As(CH3)2(OH)(O)	O(AsCCO)	O(AsCCO)(H)	109.9040	0.000	1	109.9040	0.000	1	109.9040	0.000	1	109.9040	0.000	1	109.0215	9.552	152	109.0215	9.552	152
890	893	893	0:SP3_SP3_SP3	As	O	O	2:2:1:1:	4:1:	4:1:	O-2:O-2:O-1:O-1:	As-4:H-1:	As-4:H-1:	As(OH)2(O)2	O(AsO3)(H)	O(AsO3)(H)	As(OH)2(O)2	O(AsO3)(H)	O(AsO3)(H)	105.1147	2.003	22	105.1147	4.012	22	105.1147	4.012	22	105.1147	4.012	22	105.5032	6.633	39	105.5032	6.633	39
890	893	893	0:SP3_SP3_SP3	As	O	O	2:2:2:1:	4:1:	4:1:	O-2:O-2:O-2:O-1:	As-4:H-1:	As-4:H-1:	As(OH)3(O)	O(AsO3)(H)	O(AsO3)(H)	As(OH)3(O)	O(AsO3)(H)	O(AsO3)(H)	106.4107	3.447	9	106.4107	11.882	9	106.4107	11.882	9	106.4107	11.882	9	105.5032	6.633	39	105.5032	6.633	39
890	893	893	0:SP3_SP3_SP3	As	O	O	3:2:2:1:	4:1:	4:1:	C[6]-3:O-2:O-2:O-1:	As-4:H-1:	As-4:H-1:	As(C[6]C[6]2)(OH)2(O)	O(AsC[6]OO)(H)	O(AsC[6]OO)(H)	As(C[6]C[6]2)(OH)2(O)	O(AsC[6]OO)(H)	O(AsC[6]OO)(H)	107.9370	0.000	1	107.9370	0.000	1	107.9370	0.000	1	105.9428	5.348	5	105.5032	6.633	39	105.5032	6.633	39
890	893	893	0:SP3_SP3_SP3	As	O	O	3:2:2:1:	4:1:	4:1:	C[6a]-3:O-2:O-2:O-1:	As-4:H-1:	As-4:H-1:	As(C[6a]C[6a]2)(OH)2(O)	O(AsC[6a]OO)(H)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OH)2(O)	O(AsC[6a]OO)(H)	O(AsC[6a]OO)(H)	105.4442	2.340	4	105.4442	5.474	4	105.4442	5.474	4	105.9428	5.348	5	105.5032	6.633	39	105.5032	6.633	39
890	893	893	0:SP3_SP3_SP3	As	O	O	3:2:2:1:	4:1:	4:4:	C[6a]-3:O-2:O-2:O-1:	As-4:H-1:	As-4:As-4:	As(C[6a]C[6a]2)(OAs)(OH)(O)	O(AsC[6a]OO)(H)	O(AsC[6a]OO)2	As(C[6a]C[6a]2)(OAs)(OH)(O)	O(AsC[6a]OO)(H)	O(AsC[6a]OO)2	101.6680	0.000	1	101.6680	0.000	1	101.6680	0.000	1	101.6680	0.000	1	105.5032	6.633	39	105.5032	6.633	39
890	893	893	0:SP3_SP3_SP3	As	O	O	3:2:2:1:	4:4:	4:1:	C[6a]-3:O-2:O-2:O-1:	As-4:Si-4:	As-4:H-1:	As(C[6a]C[6a]2)(OSi)(OH)(O)	O(AsC[6a]OO)(SiC[6a]3)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OSi)(OH)(O)	O(AsC[6a]OO)(SiC[6a]3)	O(AsC[6a]OO)(H)	103.1280	0.000	1	103.1280	0.000	1	103.1280	0.000	1	103.1280	0.000	1	105.5032	6.633	39	105.5032	6.633	39
890	893	893	0:SP3_SP3_SP3	As	O	O	3:2:2:2:	4:1:	4:1:	C[6a]-3:O-2:O-2:O-2:	As-4:H-1:	As-4:H-1:	As(C[6a]C[6a]2)(OMn)(OH)2	O(AsC[6a]OO)(H)	O(AsC[6a]OO)(H)	As(C[6a]C[6a]2)(OMn)(OH)2	O(AsC[6a]OO)(H)	O(AsC[6a]OO)(H)	109.8940	0.000	1	109.8940	0.000	1	109.8940	0.000	1	109.8940	0.000	1	105.5032	6.633	39	105.5032	6.633	39
890	924	924	0:SP3_SP-NON_SP-NON	As	Br	Br	1:1:1:1:	4:	4:	Br-1:Br-1:Br-1:Br-1:	As-4:	As-4:	As(Br)4	Br(AsBr3)	Br(AsBr3)	As(Br)4	Br(AsBr3)	Br(AsBr3)	109.4700	1.032	12	109.4700	1.065	12	109.4700	1.065	12	109.4700	1.065	12	109.4700	1.065	12	109.4700	1.065	12
890	977	977	0:SP3_SP-NON_SP-NON	As	S	S	1:1:1:1:	4:	4:	S-1:S-1:S-1:S-1:	As-4:	As-4:	As(S)4	S(AsS3)	S(AsS3)	As(S)4	S(AsS3)	S(AsS3)	109.3819	2.552	14	109.3819	6.514	14	109.3819	6.514	14	109.3819	6.514	14	109.3861	6.632	16	109.3861	6.632	16
890	977	977	0:SP3_SP-NON_SP-NON	As	S	S	2:2:1:1:	4:	4:	S-2:S-2:S-1:S-1:	As-4:	As-4:	As(SMn)2(S)2	S(AsS3)	S(AsS3)	As(SMn)2(S)2	S(AsS3)	S(AsS3)	109.4155	3.846	2	109.4155	14.791	2	109.4155	14.791	2	109.4155	14.791	2	109.3861	6.632	16	109.3861	6.632	16
891	58	474	5:SP3_SP3_SP3	S[5]	S[5]	C[5,5,6]	4:3:	2:2:1:	4:4:2:1:	C[5,5,6]-4:S[5]-3:	S[5]-2:S[5]-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:S[5]-2:H-1:	S[5](C[5,5,6]C[5,5,6]2H)(S[5]S[5]O)	S[5](S[5]C[5,5,6])2(O)	C[5,5,6](C[5,5,6]C[5,5,6]C[6a]S[5])(C[5,5,6]C[5,5]C[5,6]H)(S[5]S[5])(H)	S[5](C[5,5,6]C[5,5,6]2H)(S[5]S[5]O){1|C<3>,1|H<1>,3|C<4>}	S[5](S[5]C[5,5,6])2(O){1|C<3>,1|H<1>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]C[6a]S[5])(C[5,5,6]C[5,5]C[5,6]H)(S[5]S[5])(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	102.3360	0.000	1	102.3360	0.000	1	102.3360	0.000	1	102.3360	0.000	1	104.0585	5.934	2	104.0585	5.934	2
891	58	474	5:SP3_SP3_SP3	S[5]	S[5]	C[5,5,6]	4:3:	2:2:1:	4:4:3:2:	C[5,5,6]-4:S[5]-3:	S[5]-2:S[5]-2:O-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:S[5]-2:	S[5](C[5,5,6]C[5,5,6]2C[6a])(S[5]S[5]O)	S[5](S[5]C[5,5,6])2(O)	C[5,5,6](C[5,5,6]C[5,5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a]2)(S[5]S[5])	S[5](C[5,5,6]C[5,5,6]2C[6a])(S[5]S[5]O){2|C<3>,2|H<1>,3|C<4>}	S[5](S[5]C[5,5,6])2(O){1|C<3>,1|H<1>,2|C<4>}	C[5,5,6](C[5,5,6]C[5,5,6]S[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a]2)(S[5]S[5]){1|C<4>,1|O<1>,2|C<3>,7|H<1>}	105.7810	0.000	1	105.7810	0.000	1	105.7810	0.000	1	105.7810	0.000	1	104.0585	5.934	2	104.0585	5.934	2
891	58	727	5:SP2_SP2_SP3	S[5]	S[5]	C[5,6a]	3:3:	2:2:2:	3:3:2:	C[5,6a]-3:S[5]-3:	N[5]-2:S[5]-2:N-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N)	S[5](N[5]C[5,6a])(S[5]C[5,6a])(NP)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N){1|F<1>,2|C<3>}	S[5](N[5]C[5,6a])(S[5]C[5,6a])(NP){2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]S[5]){1|C<3>,1|F<1>,1|H<1>,1|N<2>}	90.2788	0.000	1	90.2788	0.000	1	90.4571	0.034	3	90.4571	0.034	3	90.4571	0.034	3	90.4571	0.034	3
891	58	727	5:SP2_SP2_SP3	S[5]	S[5]	C[5,6a]	3:3:	2:2:2:	3:3:2:	C[5,6a]-3:S[5]-3:	N[5]-2:S[5]-2:N-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N)	S[5](N[5]C[5,6a])(S[5]C[5,6a])(NP)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N){1|H<1>,2|C<3>}	S[5](N[5]C[5,6a])(S[5]C[5,6a])(NP){2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5]){1|C<3>,1|F<1>,1|H<1>,1|N<2>}	90.4440	0.000	1	90.5463	0.021	2	90.4571	0.034	3	90.4571	0.034	3	90.4571	0.034	3	90.4571	0.034	3
891	58	727	5:SP2_SP2_SP3	S[5]	S[5]	C[5,6a]	3:3:	2:2:2:	3:3:2:	C[5,6a]-3:S[5]-3:	N[5]-2:S[5]-2:N-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N)	S[5](N[5]C[5,6a])(S[5]C[5,6a])(NP)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5])	S[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]N){1|H<1>,2|C<3>}	S[5](N[5]C[5,6a])(S[5]C[5,6a])(NP){2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]S[5]){1|C<3>,1|N<2>,2|H<1>}	90.6486	0.000	1	90.5463	0.021	2	90.4571	0.034	3	90.4571	0.034	3	90.4571	0.034	3	90.4571	0.034	3
891	58	960	5:SP2_SP2_SP3	S[5]	S[5]	N[5]	3:2:	2:2:1:	2:2:	S[5]-3:N[5]-2:	N[5]-2:S[5]-2:O-1:	S[5]-2:S[5]-2:	S[5](S[5]N[5]O)(N[5]S[5])	S[5](N[5]S[5])(S[5]N[5])(O)	N[5](S[5]N[5])(S[5]S[5])	S[5](S[5]N[5]O)(N[5]S[5])	S[5](N[5]S[5])(S[5]N[5])(O)	N[5](S[5]N[5])(S[5]S[5]){1|O<1>}	97.4791	0.000	1	97.4791	0.000	1	97.4791	0.000	1	97.4791	0.000	1	97.4791	0.000	1	97.4791	0.000	1
891	82	818	5:SP2_SP2_SPD5	S[5]	Ga[3x5]	C[5]	5:3:	3:3:2:2:1:	2:2:3:	Ga[3x5]-5:C[5]-3:	N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:Cl-1:	S[5]-2:N[5]-2:N-3:	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N)	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl)	C[5](S[5]Ga[3x5])(N[5]N[5,5])(NCH)	S[5](Ga[3x5]N[5,5]2S[5]Cl)(C[5]N[5]N){1|N<2>,3|C<3>}	Ga[3x5](N[5,5]C[5]N[5])2(S[5]C[5])2(Cl){2|C<4>,2|N<3>}	C[5](S[5]Ga[3x5])(N[5]N[5,5])(NCH){1|Cl<1>,1|C<3>,1|N<3>,1|S<2>}	94.5499	0.128	2	94.5499	0.016	2	94.5499	0.016	2	94.5499	0.016	2	94.2321	0.258	4	94.2596	0.337	8
891	82	818	5:SP2_SP2_SPD5	S[5]	Ga[3x5]	C[5]	5:3:	3:3:3:2:2:	2:2:3:	Ga[3x5]-5:C[5]-3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	S[5]-2:N[5]-2:N-3:	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	C[5](S[5]Ga[3x5])(N[5]N[5,5])(NC[6a]H)	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5](S[5]Ga[3x5])(N[5]N[5,5])(NC[6a]H){1|C<3>,1|S<2>,2|N<3>}	94.3350	0.000	1	94.3350	0.000	1	93.9142	0.354	2	93.9142	0.354	2	94.2321	0.258	4	94.2596	0.337	8
891	82	818	5:SP2_SP2_SPD5	S[5]	Ga[3x5]	C[5]	5:3:	3:3:3:2:2:	2:2:3:	Ga[3x5]-5:C[5]-3:	N[5,6]-3:N[5,5]-3:N[5]-3:S[5]-2:S[5]-2:	S[5]-2:N[5]-2:N-3:	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N)	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2	C[5](S[5]Ga[3x5])(N[5]N[5])(NC[6a]H)	S[5](Ga[3x5]N[5,5]N[5,6]N[5]S[5])(C[5]N[5]N){1|N<2>,5|C<3>}	Ga[3x5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(N[5]N[5]C)(S[5]C[5])2{1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5](S[5]Ga[3x5])(N[5]N[5])(NC[6a]H){1|C<3>,1|S<2>,2|N<3>}	93.4933	0.000	1	93.4933	0.000	1	93.9142	0.354	2	93.9142	0.354	2	94.2321	0.258	4	94.2596	0.337	8
891	82	818	5:SP2_SP2_SPD5	S[5]	Ga[5,5]	C[5,6]	5:3:	2:2:2:2:2:	3:2:3:	Ga[5,5]-5:C[5,6]-3:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:O-2:	C[5,6]-3:S[5]-2:C[6]-3:	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6])	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6])	C[5,6](C[5,6]C[6]O[5])(S[5]Ga[5,5])(C[6]C[6]H)	S[5](Ga[5,5]O[5]2S[5]O)(C[5,6]C[5,6]C[6]){1|H<1>,4|C<3>}	Ga[5,5](O[5]C[5,6])2(S[5]C[5,6])2(OC[6]){4|C<3>}	C[5,6](C[5,6]C[6]O[5])(S[5]Ga[5,5])(C[6]C[6]H){1|C<4>,1|H<1>,1|S<2>,3|O<2>}	93.8802	0.683	2	93.8802	0.467	2	93.8802	0.467	2	93.8802	0.467	2	93.8802	0.467	2	94.2596	0.337	8
891	82	818	5:SP2_SP2_SPD5	S[5]	Ga[5,5]	C[5]	5:3:	3:3:2:1:1:	2:2:3:	Ga[5,5]-5:C[5]-3:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	S[5]-2:N[5]-2:N-3:	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	C[5](S[5]Ga[5,5])(N[5]N[5,5])(NC[6]C)	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N){3|C<3>}	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|H<1>,1|N<3>,3|C<3>}	C[5](S[5]Ga[5,5])(N[5]N[5,5])(NC[6]C){2|Cl<1>,1|C<3>,1|N<3>}	94.2192	0.000	1	94.2192	0.000	1	94.6940	0.451	2	94.6940	0.451	2	94.6940	0.451	2	94.2596	0.337	8
891	82	818	5:SP2_SP2_SPD5	S[5]	Ga[5,5]	C[5]	5:3:	3:3:2:1:1:	2:2:3:	Ga[5,5]-5:C[5]-3:	N[5,6]-3:N[5,5]-3:S[5]-2:Cl-1:Cl-1:	S[5]-2:N[5]-2:N-3:	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N)	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2	C[5](S[5]Ga[5,5])(N[5]N[5,5])(NHH)	S[5](Ga[5,5]N[5,5]N[5,6]Cl2)(C[5]N[5]N){3|C<3>}	Ga[5,5](N[5,6]C[5,6]C[6])(N[5,5]C[5]N[5])(S[5]C[5])(Cl)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](S[5]Ga[5,5])(N[5]N[5,5])(NHH){2|Cl<1>,1|C<3>,1|N<3>}	95.1687	0.000	1	95.1687	0.000	1	94.6940	0.451	2	94.6940	0.451	2	94.6940	0.451	2	94.2596	0.337	8
891	98	98	5:SP3_SP3_SP3	S[5]	As[5]	As[5]	3:3:	2:2:1:	2:2:1:	As[5]-3:As[5]-3:	S[5]-2:S[5]-2:S-1:	S[5]-2:S[5]-2:S-1:	S[5](As[5]S[5]S)2	As[5](S[5]As[5])(S[5]S[5])(S)	As[5](S[5]As[5])(S[5]S[5])(S)	S[5](As[5]S[5]S)2	As[5](S[5]As[5])(S[5]S[5])(S){1|S<1>}	As[5](S[5]As[5])(S[5]S[5])(S){1|S<1>}	109.6200	0.000	1	109.6200	0.000	1	109.6200	0.000	1	109.6200	0.000	1	109.6200	0.000	1	109.6200	0.000	1
891	98	474	5:SP3_SP3_SP3	S[5]	As[5,6]	C[5]	3:4:	2:2:2:	4:2:1:1:	As[5,6]-3:C[5]-4:	O[5,6]-2:S[5]-2:S[6]-2:	C[5,6]-4:S[5]-2:H-1:H-1:	S[5](As[5,6]O[5,6]S[6])(C[5]C[5,6]HH)	As[5,6](O[5,6]C[5,6])(S[5]C[5])(S[6]C[6])	C[5](C[5,6]O[5,6]C[6]H)(S[5]As[5,6])(H)2	S[5](As[5,6]O[5,6]S[6])(C[5]C[5,6]HH){1|H<1>,2|C<4>}	As[5,6](O[5,6]C[5,6])(S[5]C[5])(S[6]C[6]){1|C<4>,5|H<1>}	C[5](C[5,6]O[5,6]C[6]H)(S[5]As[5,6])(H)2{1|C<4>,1|H<1>,1|O<2>,1|S<2>}	94.5409	0.000	1	94.5409	0.000	1	94.5409	0.000	1	94.5409	0.000	1	94.5409	0.000	1	94.5409	0.000	1
891	98	891	5:SP3_SP3_SP3	S[5]	As[5]	S[5]	3:2:	2:2:1:	3:2:	As[5]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	As[5]-3:S[5]-2:	S[5](As[5]S[5]S)(S[5]As[5])	As[5](S[5]As[5])(S[5]S[5])(S)	S[5](As[5]S[5]S)(S[5]As[5])	S[5](As[5]S[5]S)(S[5]As[5]){1|S<1>}	As[5](S[5]As[5])(S[5]S[5])(S){1|S<1>}	S[5](As[5]S[5]S)(S[5]As[5]){1|S<1>}	103.3300	2.679	2	103.3300	7.174	2	103.3300	7.174	2	103.3300	7.174	2	103.3300	7.174	2	103.3300	7.174	2
891	246	246	5:SP3_SP3_SP3	S[5,5]	P[5,5,6]	P[5,5,6]	3:3:	2:3:2:	2:3:2:	P[5,5,6]-3:P[5,5,6]-3:	S[5,5]-2:P[5,6]-3:S[5,6]-2:	S[5,5]-2:P[5,6]-3:S[5,6]-2:	S[5,5](P[5,5,6]P[5,6]S[5,6])2	P[5,5,6](S[5,5]P[5,5,6])(P[5,6]S[5,6]I)(S[5,6]P[5,6])	P[5,5,6](S[5,5]P[5,5,6])(P[5,6]S[5,6]I)(S[5,6]P[5,6])	S[5,5](P[5,5,6]P[5,6]S[5,6])2{2|I<1>}	P[5,5,6](S[5,5]P[5,5,6])(P[5,6]S[5,6]I)(S[5,6]P[5,6]){1|I<1>}	P[5,5,6](S[5,5]P[5,5,6])(P[5,6]S[5,6]I)(S[5,6]P[5,6]){1|I<1>}	100.3420	0.229	2	100.3420	0.052	2	100.3420	0.052	2	100.3420	0.052	2	100.3420	0.052	2	100.3420	0.052	2
891	246	246	6:SP3_SP3_SP3	S[5,6]	P[5,5,6]	P[5,6]	3:3:	2:3:2:	3:2:1:	P[5,5,6]-3:P[5,6]-3:	S[5,5]-2:P[5,6]-3:S[5,6]-2:	P[5,5,6]-3:S[5,6]-2:I-1:	S[5,6](P[5,5,6]P[5,6]S[5,5])(P[5,6]P[5,5,6]I)	P[5,5,6](S[5,5]P[5,5,6])(P[5,6]S[5,6]I)(S[5,6]P[5,6])	P[5,6](P[5,5,6]S[5,5]S[5,6])(S[5,6]P[5,5,6])(I)	S[5,6](P[5,5,6]P[5,6]S[5,5])(P[5,6]P[5,5,6]I){1|I<1>,1|S<2>}	P[5,5,6](S[5,5]P[5,5,6])(P[5,6]S[5,6]I)(S[5,6]P[5,6]){1|I<1>}	P[5,6](P[5,5,6]S[5,5]S[5,6])(S[5,6]P[5,5,6])(I){1|P<3>}	107.0468	0.322	4	107.0468	0.104	4	107.0468	0.104	4	107.0468	0.104	4	107.0468	0.104	4	107.0468	0.104	4
891	246	474	5:SP3_SP3_SP3	S[5]	P[5]	C[5,5]	4:3:	4:3:2:	4:3:2:1:	C[5,5]-4:P[5]-3:	P[5]-4:C[6a]-3:S[5]-2:	C[5,5]-4:C[5]-3:S[5]-2:H-1:	S[5](C[5,5]C[5,5]C[5]H)(P[5]C[6a]P[5])	P[5](P[5]C[5,5]C[6a]S)(C[6a]C[6a]2)(S[5]C[5,5])	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]H)(S[5]P[5])(H)	S[5](C[5,5]C[5,5]C[5]H)(P[5]C[6a]P[5]){1|C<4>,1|S<1>,2|H<1>,4|C<3>}	P[5](P[5]C[5,5]C[6a]S)(C[6a]C[6a]2)(S[5]C[5,5]){1|C<4>,4|H<1>,5|C<3>}	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]H)(S[5]P[5])(H){1|S<1>,2|C<3>,3|H<1>}	104.4710	0.000	1	104.4710	0.000	1	104.4710	0.000	1	104.4710	0.000	1	104.4710	0.000	1	104.4710	0.000	1
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:1:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:Br-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br)	P[5](S[5]C[5,6a])2(Br)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(Br){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	100.3460	0.000	1	100.0136	0.097	6	100.0136	0.097	6	100.0390	0.225	15	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:1:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:Br-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br)	P[5](S[5]C[5,6a])2(Br)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Br){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(Br){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Br<1>,1|C<3>,2|H<1>}	99.9472	0.298	5	100.0136	0.097	6	100.0136	0.097	6	100.0390	0.225	15	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:1:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:Cl-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl)	P[5](S[5]C[5,6a])2(Cl)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(Cl){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	100.1320	0.000	1	99.7366	0.137	3	99.7366	0.137	3	100.0390	0.225	15	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:1:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:Cl-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl)	P[5](S[5]C[5,6a])2(Cl)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]Cl){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(Cl){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|Cl<1>,1|C<3>,2|H<1>}	99.5388	0.197	2	99.7366	0.137	3	99.7366	0.137	3	100.0390	0.225	15	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:1:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:I-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I)	P[5](S[5]C[5,6a])2(I)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(I){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	100.8850	0.000	1	100.2156	0.384	6	100.2156	0.384	6	100.0390	0.225	15	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:1:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:I-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I)	P[5](S[5]C[5,6a])2(I)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]I){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(I){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|I<1>,2|H<1>}	100.0817	0.588	5	100.2156	0.384	6	100.2156	0.384	6	100.0390	0.225	15	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:2:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:S-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]S)	P[5](S[5]C[5,6a])2(SC[6a])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]S){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(SC[6a]){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	100.0357	0.280	4	100.0357	0.079	4	100.0357	0.079	4	100.0357	0.079	4	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:3:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:N-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]N)	P[5](S[5]C[5,6a])2(NP[5]2)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]N){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(NP[5]2){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	100.8900	0.000	1	101.2495	0.258	2	101.2495	0.258	2	98.5824	4.374	6	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:3:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:N-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]N)	P[5](S[5]C[5,6a])2(NP[5]2)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]S[5]N){1|H<1>,2|C<3>}	P[5](S[5]C[5,6a])2(NP[5]2){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|N<3>,2|H<1>}	101.6090	0.000	1	101.2495	0.258	2	101.2495	0.258	2	98.5824	4.374	6	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:3:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:P[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]P[5]S[5])	P[5](S[5]C[5,6a])2(P[5]S[5]2)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]P[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	P[5](S[5]C[5,6a])2(P[5]S[5]2){4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|H<1>,1|O<2>,1|P<3>}	97.1545	0.356	2	97.2488	0.090	4	97.2488	0.090	4	98.5824	4.374	6	99.6889	1.455	25	99.6889	1.455	25
891	246	727	5:SP2_SP2_SP3	S[5]	P[5]	C[5,6a]	3:3:	2:2:3:	3:3:2:	C[5,6a]-3:P[5]-3:	S[5]-2:S[5]-2:P[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(P[5]P[5]S[5])	P[5](S[5]C[5,6a])2(P[5]S[5]2)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5])	S[5](C[5,6a]C[5,6a]C[6a])(P[5]P[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	P[5](S[5]C[5,6a])2(P[5]S[5]2){4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]P[5]){1|C<3>,1|P<3>,2|H<1>}	97.3431	0.327	2	97.2488	0.090	4	97.2488	0.090	4	98.5824	4.374	6	99.6889	1.455	25	99.6889	1.455	25
891	334	334	5:SP3_SP1_SP1	S[5]	C[5]	C[5]	2:2:	3:2:	3:2:	C[5]-2:C[5]-2:	C[5]-3:S[5]-2:	C[5]-3:S[5]-2:	S[5](C[5]C[5])2	C[5](C[5]C[5]H)(S[5]C[5])	C[5](C[5]C[5]O)(S[5]C[5])	S[5](C[5]C[5])2{1|H<1>,1|O<2>}	C[5](C[5]C[5]H)(S[5]C[5]){1|O<2>}	C[5](C[5]C[5]O)(S[5]C[5]){1|H<1>}	92.7564	0.000	1	92.7564	0.000	1	92.7564	0.000	1	92.7564	0.000	1	92.7564	0.000	1	92.7564	0.000	1
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5,5]	3:2:	3:2:	3:2:2:	C[5,5]-3:C[5]-2:	C[5]-3:S[5]-2:	N[5,5]-3:N[5]-2:S[5]-2:	S[5](C[5,5]N[5,5]N[5])(C[5]C[5])	C[5](C[5]N[5,5]C)(S[5]C[5,5])	C[5,5](N[5,5]C[5]2)(N[5]C[5])(S[5]C[5])	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]){3|C<4>}	C[5](C[5]N[5,5]C)(S[5]C[5,5]){1|C<4>,1|N<2>}	C[5,5](N[5,5]C[5]2)(N[5]C[5])(S[5]C[5]){1|C<4>,4|H<1>}	88.7689	0.000	1	88.7689	0.000	1	88.7689	0.000	1	88.7689	0.000	1	88.7689	0.000	1	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	2:2:	3:2:2:	C[5]-3:C[5]-2:	C[5]-2:S[5]-2:	C[5a]-3:C[5]-2:S[5]-2:	S[5](C[5]C[5a]C[5])(C[5]C[5])	C[5](C[5]C[5])(S[5]C[5])	C[5](C[5a]N[5a]S[5a])(C[5]C[5])(S[5]C[5])	S[5](C[5]C[5a]C[5])(C[5]C[5]){1|N<2>,1|S<2>}	C[5](C[5]C[5])(S[5]C[5]){1|C<3>}	C[5](C[5a]N[5a]S[5a])(C[5]C[5])(S[5]C[5]){2|C<3>}	91.5850	0.790	2	91.5850	0.625	2	91.5850	0.625	2	91.5850	0.625	2	93.0644	6.035	11	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	3:2:	2:2:2:	C[5]-3:C[5]-2:	C[5]-3:S[5]-2:	O[5]-2:S[5]-2:C-2:	S[5](C[5]O[5]C)(C[5]C[5])	C[5](C[5]N[6]O[5])(S[5]C[5])	C[5](O[5]C[5])(S[5]C[5])(CO)	S[5](C[5]O[5]C)(C[5]C[5]){1|N<3>}	C[5](C[5]N[6]O[5])(S[5]C[5]){1|C<3>,2|C<2>}	C[5](O[5]C[5])(S[5]C[5])(CO){1|N<3>}	90.5322	0.000	1	90.5322	0.000	1	90.5322	0.000	1	90.5322	0.000	1	93.0644	6.035	11	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	3:2:	3:2:1:	C[5]-3:C[5]-2:	C[5]-3:S[5]-2:	C[5]-3:S[5]-2:H-1:	S[5](C[5]C[5]H)(C[5]C[5])	C[5](C[5]C[5]C)(S[5]C[5])	C[5](C[5]C[5]H)(S[5]C[5])(H)	S[5](C[5]C[5]H)(C[5]C[5]){1|C<2>,1|H<1>}	C[5](C[5]C[5]C)(S[5]C[5]){2|H<1>}	C[5](C[5]C[5]H)(S[5]C[5])(H){1|C<2>}	95.3349	0.000	1	95.3349	0.000	1	93.4073	7.431	2	93.4073	7.431	2	93.0644	6.035	11	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	3:2:	3:2:1:	C[5]-3:C[5]-2:	C[5]-3:S[5]-2:	C[5]-3:S[5]-2:H-1:	S[5](C[5]C[5]H)(C[5]C[5])	C[5](C[5]C[5]H)(S[5]C[5])	C[5](C[5]C[5]H)(S[5]C[5])(H)	S[5](C[5]C[5]H)(C[5]C[5]){2|H<1>}	C[5](C[5]C[5]H)(S[5]C[5]){2|H<1>}	C[5](C[5]C[5]H)(S[5]C[5])(H){1|H<1>}	91.4797	0.000	1	91.4797	0.000	1	93.4073	7.431	2	93.4073	7.431	2	93.0644	6.035	11	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	3:2:	3:2:2:	C[5]-3:C[5]-2:	C[5]-3:S[5]-2:	C[5]-3:S[5]-2:S[5]-2:	S[5](C[5]C[5]S[5])(C[5]C[5])	C[5](C[5]C[5]S[5])(S[5]C[5])	C[5](C[5]S[5]2)(S[5]C[5])2	S[5](C[5]C[5]S[5])(C[5]C[5]){1|C<3>,2|S<2>}	C[5](C[5]C[5]S[5])(S[5]C[5]){1|S<2>,2|C<3>}	C[5](C[5]S[5]2)(S[5]C[5])2{3|C<3>}	94.1810	0.000	1	94.1810	0.000	1	94.9961	0.548	3	94.1808	8.608	5	93.0644	6.035	11	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	3:2:	3:2:2:	C[5]-3:C[5]-2:	C[5]-3:S[5]-2:	C[5]-3:S[5]-2:S[5]-2:	S[5](C[5]C[5]S[5])(C[5]C[5])	C[5](C[5]S[5]C)(S[5]C[5])	C[5](C[5]S[5]2)(S[5]C[5])2	S[5](C[5]C[5]S[5])(C[5]C[5]){1|C<3>,2|S<2>}	C[5](C[5]S[5]C)(S[5]C[5]){1|C<3>}	C[5](C[5]S[5]2)(S[5]C[5])2{3|C<3>}	95.4036	0.317	2	95.4036	0.100	2	94.9961	0.548	3	94.1808	8.608	5	93.0644	6.035	11	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	3:2:	3:2:2:	C[5]-3:C[5]-2:	C[5]-3:S[5]-2:	C[5a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[5a]N[5])(C[5]C[5])	C[5](C[5]N[5]O)(S[5]C[5])	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])	S[5](C[5]C[5a]N[5])(C[5]C[5]){1|N<2>,1|O<2>,1|S<2>}	C[5](C[5]N[5]O)(S[5]C[5]){1|C<3>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5]){1|O<2>,2|C<3>}	89.1929	0.000	1	89.1929	0.000	1	89.1929	0.000	1	94.1808	8.608	5	93.0644	6.035	11	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	3:2:	3:2:2:	C[5]-3:C[5]-2:	C[5]-3:S[5]-2:	C[5a]-3:S[5]-2:S[5]-2:	S[5](C[5]C[5a]S[5])(C[5]C[5])	C[5](C[5]S[5]H)(S[5]C[5])	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2	S[5](C[5]C[5a]S[5])(C[5]C[5]){1|C<3>,1|H<1>,1|S<2>}	C[5](C[5]S[5]H)(S[5]C[5]){1|C<3>}	C[5](C[5a]C[5a]S[5a])(S[5]C[5])2{1|C<3>,1|H<1>,1|O<1>,1|S<2>}	96.7230	0.000	1	96.7230	0.000	1	96.7230	0.000	1	94.1808	8.608	5	93.0644	6.035	11	92.7064	7.024	12
891	334	818	5:SP2_SP1_SP2	S[5]	C[5]	C[5]	3:2:	3:2:	3:3:2:	C[5]-3:C[5]-2:	C[5]-3:S[5]-2:	C[5]-3:C[5]-3:S[5]-2:	S[5](C[5]C[5]2)(C[5]C[5])	C[5](C[5]C[5]H)(S[5]C[5])	C[5](C[5]C[5]N[5])(C[5]C[5]H)(S[5]C[5])	S[5](C[5]C[5]2)(C[5]C[5]){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5]C[5]H)(S[5]C[5]){1|C<3>,1|H<1>}	C[5](C[5]C[5]N[5])(C[5]C[5]H)(S[5]C[5]){1|C<3>,1|N<3>,3|H<1>}	92.2871	0.000	1	92.2871	0.000	1	92.2871	0.000	1	92.2871	0.000	1	93.0644	6.035	11	92.7064	7.024	12
891	362	474	5:SP3_SP3_SPD6	S[5]	C[5x3,6x5,20x6]	C[5,5,6]	6:4:	6:6:6:6:6:2:	4:2:4:1:	C[5x3,6x5,20x6]-6:C[5,5,6]-4:	B[5x3,6x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5]-2:	C[3x5,6]-4:S[5]-2:C[5,6]-4:H-1:	S[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,5x5,20x6])(C[5,5,6]C[3x5,6]C[5,6]H)	C[5x3,6x5,20x6](B[5x3,6x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C[3x5,6])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(S[5]C[5,5,6])	C[5,5,6](C[3x5,6]B[5x3,6x5,20x6]C[5,5]C[5,6])(S[5]C[5x3,6x5,20x6])(C[5,6]C[5,5,6]CH)(H)	S[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,5x5,20x6])(C[5,5,6]C[3x5,6]C[5,6]H){2|C<3>,2|C<4>,5|B<6>,5|H<1>}	C[5x3,6x5,20x6](B[5x3,6x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]C[3x5,6])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]H)(C[5x3,5x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]H)(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)(S[5]C[5,5,6]){1|B<6>,1|C<3>,2|C<4>,6|H<1>}	C[5,5,6](C[3x5,6]B[5x3,6x5,20x6]C[5,5]C[5,6])(S[5]C[5x3,6x5,20x6])(C[5,6]C[5,5,6]CH)(H){1|C<3>,1|C<6>,4|H<1>,5|B<6>}	93.6349	0.935	2	93.6349	0.874	2	93.6349	0.874	2	93.6349	0.874	2	93.6349	0.874	2	93.9474	0.730	3
891	362	474	5:SP3_SP3_SPD6	S[5]	C[5x3,6x5,20x6]	C[5,5]	6:4:	6:6:6:6:6:2:	4:2:3:1:	C[5x3,6x5,20x6]-6:C[5,5]-4:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,6x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5]-2:	C[5,5]-4:S[5]-2:C[5]-3:H-1:	S[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5,5]C[5,5]C[5]H)	C[5x3,6x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)2(C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5,5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5]C[5,5])	C[5,5](C[5,5]C[5x3,6x5,20x6]C[5]S[5])(S[5]C[5x3,6x5,20x6])(C[5]C[5]H)(H)	S[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5,5]C[5,5]C[5]H){1|C<3>,1|C<4>,1|S<2>,5|B<6>,5|H<1>}	C[5x3,6x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)2(C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5,5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5]C[5,5]){1|B<6>,1|C<3>,1|C<4>,1|S<2>,6|H<1>}	C[5,5](C[5,5]C[5x3,6x5,20x6]C[5]S[5])(S[5]C[5x3,6x5,20x6])(C[5]C[5]H)(H){1|Fe<10>,3|C<4>,6|B<6>}	94.5725	0.000	1	94.5725	0.000	1	94.5725	0.000	1	94.5725	0.000	1	94.5725	0.000	1	93.9474	0.730	3
891	362	818	5:SP2_SP2_SPD6	S[5]	C[5x3,6x5,20x6]	C[5]	6:3:	6:6:6:6:6:2:	3:2:1:	C[5x3,6x5,20x6]-6:C[5]-3:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,6x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5]-2:	C[5]-3:S[5]-2:H-1:	S[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]H)	C[5x3,6x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)2(C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5]C[5])	C[5](C[5]C[5x3,6x5,20x6]C)(S[5]C[5x3,6x5,20x6])(H)	S[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]H){1|C<4>,4|H<1>,5|B<6>}	C[5x3,6x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)2(C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5]C[5]){1|B<6>,1|C<4>,6|H<1>}	C[5](C[5]C[5x3,6x5,20x6]C)(S[5]C[5x3,6x5,20x6])(H){6|B<6>}	91.9296	0.000	1	91.9296	0.000	1	91.9296	0.000	1	91.9296	0.000	1	91.9296	0.000	1	91.9296	0.000	1
891	362	955	5:SP3_SP3_SPD6	S[5]	C[5x3,6x5,20x6]	P[5]	6:4:	6:6:6:6:6:2:	2:2:4:1:	C[5x3,6x5,20x6]-6:P[5]-4:	B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:C[5x3,6x5,20x6]-6:B[5x3,5x5,20x6]-6:B[5x3,5x5,20x6]-6:S[5]-2:	S[5]-2:S[5]-2:C-4:S-1:	S[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(P[5]S[5]CS)	C[5x3,6x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)2(C[5x3,6x5,20x6]B[5x3,5x5,20x6]4S[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5]P[5])	P[5](S[5]C[5x3,6x5,20x6])2(CC3)(S)	S[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(P[5]S[5]CS){4|H<1>,5|B<6>}	C[5x3,6x5,20x6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,6x5,20x6]H)2(C[5x3,6x5,20x6]B[5x3,5x5,20x6]4S[5])(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4H)2(S[5]P[5]){1|B<6>,1|C<4>,1|S<1>,5|H<1>}	P[5](S[5]C[5x3,6x5,20x6])2(CC3)(S){6|B<6>}	98.9329	0.053	2	98.9329	0.003	2	98.9329	0.003	2	98.9329	0.003	2	98.9329	0.003	2	98.9329	0.003	2
891	402	727	5:SP2_SP2_SPD6	S[5]	Ge[4x5]	C[5,6a]	6:3:	4:4:2:2:2:2:	3:3:2:	Ge[4x5]-6:C[5,6a]-3:	P[5,5]-4:P[5,5]-4:S[5]-2:S[5]-2:S[5]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](Ge[4x5]P[5,5]2S[5]3)(C[5,6a]C[5,6a]C[6a])	Ge[4x5](P[5,5]C[5,6a]2C[6a])2(S[5]C[5,6a])4	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ge[4x5])	S[5](Ge[4x5]P[5,5]2S[5]3)(C[5,6a]C[5,6a]C[6a]){10|C<3>,1|H<1>}	Ge[4x5](P[5,5]C[5,6a]2C[6a])2(S[5]C[5,6a])4{12|C<3>}	C[5,6a](C[5,6a]P[5,5]C[6a])(C[6a]C[6a]H)(S[5]Ge[4x5]){1|P<4>,2|H<1>,3|C<3>,3|S<2>}	101.4540	1.313	4	101.4540	1.724	4	101.4540	1.724	4	101.4540	1.724	4	101.4540	1.724	4	101.4540	1.724	4
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[3x5,6]	C[5,5,6]	4:4:	4:3:2:2:	3:2:2:3:	C[3x5,6]-4:C[5,5,6]-4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[5,6]-3:S[5,5]-2:S[5,6]-2:C[6a]-3:	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a])	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	C[5,5,6](C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(S[5,6]C[5,6])(C[6a]C[6a]2)	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a]){1|O<1>,2|C<4>,4|C<3>}	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5,5,6](C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(S[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	81.1253	0.000	1	81.1253	0.000	1	81.1253	0.000	1	81.1253	0.000	1	80.0067	2.502	2	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[3x5,6]	C[5,5,6]	4:4:	4:3:2:3:	4:3:2:3:	C[3x5,6]-4:C[5,5,6]-4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:N[5]-3:	C[5,5,6]-4:C[5,6]-3:S[5,5]-2:C[6a]-3:	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]N[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a])	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(N[5]C[6a]C[5])	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(C[6a]C[6a]2)	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]N[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a]){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(N[5]C[6a]C[5]){1|C<4>,1|N<3>,2|H<1>,3|O<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(C[6a]C[6a]2){1|C<4>,1|O<1>,2|N<3>,3|C<3>,3|H<1>}	78.8882	0.000	1	78.8882	0.000	1	78.8882	0.000	1	78.8882	0.000	1	80.0067	2.502	2	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[3x5,6]	4:4:	3:2:2:3:	4:3:2:2:	C[3x5,6]-4:C[5,5,6]-4:	C[5,6]-3:S[5,5]-2:S[5,6]-2:C[6a]-3:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a])	C[5,5,6](C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(S[5,6]C[5,6])(C[6a]C[6a]2)	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a]){1|O<1>,2|C<4>,4|C<3>}	C[5,5,6](C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(S[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,3|C<3>,4|H<1>}	81.2347	0.000	1	81.1975	0.003	2	81.1975	0.003	2	81.1975	0.003	2	79.8520	0.503	11	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[3x5,6]	4:4:	3:2:2:3:	4:3:2:2:	C[3x5,6]-4:C[5,5,6]-4:	C[5,6]-3:S[5,5]-2:S[5,6]-2:C[6a]-3:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a])	C[5,5,6](C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(S[5,6]C[5,6])(C[6a]C[6a]2)	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a]){1|O<1>,2|C<4>,4|C<3>}	C[5,5,6](C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(S[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,3|H<1>,4|C<3>}	81.1602	0.000	1	81.1975	0.003	2	81.1975	0.003	2	81.1975	0.003	2	79.8520	0.503	11	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[3x5,6]	4:4:	3:4:2:3:	3:4:2:2:	C[3x5,6]-4:C[5,5,6]-4:	C[5,6]-3:C[5,6]-4:S[5,5]-2:C[6a]-3:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a])	C[5,5,6](C[5,6]N[5,5,6]O)(C[5,6]C[5,6]CH)(S[5,5]C[3x5,6])(C[6a]C[6a]2)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5])	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a]){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C[5,5,6](C[5,6]N[5,5,6]O)(C[5,6]C[5,6]CH)(S[5,5]C[3x5,6])(C[6a]C[6a]2){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	79.0713	0.000	1	79.0713	0.000	1	79.2828	0.055	3	79.2828	0.055	3	79.8520	0.503	11	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[3x5,6]	4:4:	3:4:2:3:	3:4:2:2:	C[3x5,6]-4:C[5,5,6]-4:	C[5,6]-3:C[5,6]-4:S[5,5]-2:C[6a]-3:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a])	C[5,5,6](C[5,6]N[5,5,6]O)(C[5,6]C[5,6]HH)(S[5,5]C[3x5,6])(C[6a]C[6a]2)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5])	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a]){1|C<2>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5,5,6](C[5,6]N[5,5,6]O)(C[5,6]C[5,6]HH)(S[5,5]C[3x5,6])(C[6a]C[6a]2){1|C<2>,1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5]){1|C<3>,1|O<1>,6|H<1>}	79.3886	0.207	2	79.3886	0.043	2	79.2828	0.055	3	79.2828	0.055	3	79.8520	0.503	11	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[3x5,6]	4:4:	4:3:2:3:	3:4:2:2:	C[3x5,6]-4:C[5,5,6]-4:	C[5,6]-4:C[5,6]-3:S[5,5]-2:C[6a]-3:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a])	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(C[6a]C[6a]2)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(S[5]C[5])	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a]){1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(C[6a]C[6a]2){1|C<4>,1|N<3>,1|S<2>,3|H<1>,4|C<3>}	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	79.6242	0.000	1	79.6242	0.000	1	79.6242	0.000	1	79.6242	0.000	1	79.8520	0.503	11	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[3x5,6]	4:4:	4:3:2:3:	4:3:2:2:	C[3x5,6]-4:C[5,5,6]-4:	C[5,5,6]-4:C[5,6]-3:S[5,5]-2:C[6a]-3:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a])	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(C[6a]C[6a]2)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a]){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>,3|H<1>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|C<4>,1|N<3>,2|C<3>,2|O<1>,4|H<1>}	79.5438	0.210	2	79.7009	0.039	5	79.7009	0.039	5	79.7009	0.039	5	79.8520	0.503	11	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[3x5,6]	4:4:	4:3:2:3:	4:3:2:2:	C[3x5,6]-4:C[5,5,6]-4:	C[5,5,6]-4:C[5,6]-3:S[5,5]-2:C[6a]-3:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a])	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(C[6a]C[6a]2)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a]){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>,3|H<1>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|N<3>,2|C<3>,2|O<1>,5|H<1>}	79.8057	0.121	3	79.7009	0.039	5	79.7009	0.039	5	79.7009	0.039	5	79.8520	0.503	11	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[5,5,6]	4:4:	3:4:2:1:	3:4:2:1:	C[5,5,6]-4:C[5,5,6]-4:	C[5,6,6a]-3:C[5,6,6]-4:S[5,5]-2:H-1:	C[5,6,6a]-3:C[5,6,6]-4:S[5,5]-2:H-1:	S[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6])(H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6])(H)	S[5,5](C[5,5,6]C[5,6,6a]C[5,6,6]H)2{2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6])(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6,6]C[5,6,6]C[6]H)(S[5,5]C[5,5,6])(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	80.3192	0.000	1	80.3192	0.000	1	80.3192	0.000	1	80.3192	0.000	1	79.9736	0.104	10	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[5,5,6]	4:4:	3:4:2:3:	4:2:3:4:	C[5,5,6]-4:C[5,5,6]-4:	C[6a]-3:C[5,6]-4:S[5,5]-2:N[5,6]-3:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	C[5,5,6](C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3)	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|O<1>,3|C<3>,3|H<1>}	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,5,6](C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3){2|C<3>,2|H<1>}	79.6655	0.357	3	79.6655	0.128	3	79.8418	0.088	7	79.8418	0.088	7	79.9736	0.104	10	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[5,5,6]	4:4:	3:4:2:3:	4:2:3:4:	C[5,5,6]-4:C[5,5,6]-4:	C[6a]-3:C[5,6]-4:S[5,5]-2:N[5,6]-3:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	C[5,5,6](C[5,6]C[5,6]C[6a]H)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3)	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[5,5,6](C[5,6]C[5,6]C[6a]H)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3){1|N<3>,2|H<1>,3|C<3>}	79.9741	0.190	4	79.9741	0.036	4	79.8418	0.088	7	79.8418	0.088	7	79.9736	0.104	10	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[5,5,6]	4:4:	4:2:3:3:	3:4:2:4:	C[5,5,6]-4:C[5,5,6]-4:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C[6a]-3:	N[5,6]-3:C[5,6]-4:S[5,5]-2:C-4:	S[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])	C[5,5,6](C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(C[6a]C[6a]2)	C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,6]C[5,6]HH)(S[5,5]C[5,5,6])(CH3)	S[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a]){1|O<1>,3|H<1>,4|C<3>}	C[5,5,6](C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,6]C[5,6]HH)(S[5,5]C[5,5,6])(CH3){1|H<1>,1|O<1>,4|C<3>}	80.2950	0.000	1	80.2950	0.000	1	80.2950	0.000	1	80.2950	0.000	1	79.9736	0.104	10	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,5]	C[5,5,6]	C[5,5,6]	4:4:	4:3:2:3:	4:2:3:4:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6]-4:C[6a]-3:S[5,5]-2:N[5,6]-3:	C[5,6]-4:S[5,5]-2:C[5,6]-3:C-4:	S[5,5](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6a]C[6a]N[6a])(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	C[5,5,6](C[5,6]C[5,5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3)	S[5,5](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6a]C[6a]N[6a])(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|N<3>,2|H<1>,2|O<1>,5|C<3>}	C[5,5,6](C[5,6]C[5,5,6]CH)(S[5,5]C[5,5,6])(C[5,6]N[5,6]O)(CH3){1|H<1>,3|C<3>}	80.2285	0.000	1	80.2285	0.000	1	80.2285	0.000	1	80.2285	0.000	1	79.9736	0.104	10	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,6]	C[5,5,6,6]	C[5,6,6]	4:4:	3:4:2:3:	4:2:3:1:	C[5,5,6,6]-4:C[5,6,6]-4:	N[5,6,6]-3:C[5,5]-4:S[5,6]-2:C[6]-3:	C[5,5,6,6]-4:S[5,6]-2:C[6]-3:H-1:	S[5,6](C[5,5,6,6]N[5,6,6]C[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(S[5,6]C[5,5,6,6])(C[6]C[6]H)(H)	S[5,6](C[5,5,6,6]N[5,6,6]C[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6]H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(S[5,6]C[5,5,6,6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	89.4462	0.000	1	89.4462	0.000	1	89.4462	0.000	1	89.4462	0.000	1	89.4462	0.000	1	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5,6]	C[5,5,6]	C[5,6]	4:4:	4:3:2:1:	4:2:4:4:	C[5,5,6]-4:C[5,6]-4:	C[5,5,6]-4:C[5,5]-3:S[5,6]-2:H-1:	C[5,5,6]-4:S[5,6]-2:C-4:C-4:	S[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CC)	C[5,5,6](C[5,5,6]N[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(S[5,6]C[5,6])(H)	C[5,6](C[5,5,6]N[5,5,6]C[5,5]H)(S[5,6]C[5,5,6])(CH3)2	S[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]CC){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5,5,6](C[5,5,6]N[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(S[5,6]C[5,6])(H){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C[5,6](C[5,5,6]N[5,5,6]C[5,5]H)(S[5,6]C[5,5,6])(CH3)2{1|H<1>,1|O<1>,2|C<4>}	92.1215	0.000	1	92.1215	0.000	1	92.1215	0.000	1	92.1215	0.000	1	92.1215	0.000	1	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[3x5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[3x5,6]-4:C[5]-4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5])	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5]){1|C<3>,1|O<1>,6|H<1>}	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2{1|C<3>,1|C<4>,1|S<2>}	90.5494	0.028	2	91.2340	1.406	3	91.3633	1.004	4	91.3633	1.004	4	91.5514	0.543	12	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[3x5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[3x5,6]-4:C[5]-4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5])	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){2|C<3>,2|C<4>,3|H<1>}	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2{1|C<3>,1|C<4>,1|S<2>}	92.6031	0.000	1	91.2340	1.406	3	91.3633	1.004	4	91.3633	1.004	4	91.5514	0.543	12	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[3x5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[3x5,6]-4:C[5]-4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(S[5]C[5])	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2{1|C<3>,1|C<4>,1|S<2>}	91.7512	0.000	1	91.7512	0.000	1	91.3633	1.004	4	91.3633	1.004	4	91.5514	0.543	12	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[3x5,6]	C[5]	4:4:	4:3:2:2:	4:2:1:1:	C[3x5,6]-4:C[5]-4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	C[5](C[5]N[5,5,6]CH)(S[5]C[3x5,6])(H)2	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH){2|C<3>,2|H<1>,3|C<4>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|C<4>,1|N<3>,2|C<3>,2|O<1>,4|H<1>}	C[5](C[5]N[5,5,6]CH)(S[5]C[3x5,6])(H)2{1|C<3>,1|C<4>,1|S<2>}	91.0695	0.209	2	91.0695	0.044	2	91.4099	0.485	5	91.6454	0.392	8	91.5514	0.543	12	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[3x5,6]	C[5]	4:4:	4:3:2:2:	4:2:1:1:	C[3x5,6]-4:C[5]-4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH){2|C<3>,2|C<4>,3|H<1>}	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|N<3>,2|C<3>,2|O<1>,5|H<1>}	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2{1|C<3>,1|C<4>,1|S<2>}	91.6369	0.869	3	91.6369	0.754	3	91.4099	0.485	5	91.6454	0.392	8	91.5514	0.543	12	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[3x5,6]	C[5]	4:4:	4:3:2:2:	4:2:1:1:	C[3x5,6]-4:C[5]-4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	C[5](C[5]N[5,5,6]CH)(S[5]C[3x5,6])(H)2	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|H<1>,1|S<2>,2|C<4>,3|C<3>}	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5]N[5,5,6]CH)(S[5]C[3x5,6])(H)2{1|C<3>,1|C<4>,1|S<2>}	92.2411	0.000	1	92.2411	0.000	1	92.0380	0.032	3	91.6454	0.392	8	91.5514	0.543	12	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[3x5,6]	C[5]	4:4:	4:3:2:2:	4:2:1:1:	C[3x5,6]-4:C[5]-4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	C[5](C[5]N[5,5,6]C[6a]H)(S[5]C[3x5,6])(H)2	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[5](C[5]N[5,5,6]C[6a]H)(S[5]C[3x5,6])(H)2{1|C<4>,1|S<2>,3|C<3>}	91.9733	0.000	1	91.9733	0.000	1	92.0380	0.032	3	91.6454	0.392	8	91.5514	0.543	12	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[3x5,6]	C[5]	4:4:	4:3:2:2:	4:2:1:1:	C[3x5,6]-4:C[5]-4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,3|C<3>,4|H<1>}	C[5](C[5]N[5,5,6]HH)(S[5]C[3x5,6])(H)2{1|C<3>,1|C<4>,1|S<2>}	91.8995	0.000	1	91.8995	0.000	1	92.0380	0.032	3	91.6454	0.392	8	91.5514	0.543	12	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5,6]	C[5]	4:4:	4:4:2:1:	2:2:1:1:	C[5,5,6]-4:C[5]-4:	C[5,5,6]-4:C[5,5,6]-4:S[5]-2:H-1:	S[5]-2:S[5]-2:H-1:H-1:	S[5](C[5,5,6]C[5,5,6]2H)(C[5]S[5]HH)	C[5,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,5,6]C[5,5,6]S[5]H)(S[5]C[5])(H)	C[5](S[5]C[5,5,6])2(H)2	S[5](C[5,5,6]C[5,5,6]2H)(C[5]S[5]HH){1|O<2>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[5,5,6]C[5,5,6]S[5]H)(S[5]C[5])(H){1|C<3>,1|C<4>,4|H<1>}	C[5](S[5]C[5,5,6])2(H)2{2|C<4>,2|H<1>}	97.0075	0.459	2	97.0075	0.211	2	97.0075	0.211	2	97.0075	0.211	2	97.1195	1.874	4	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5,6]	C[5]	4:4:	4:4:2:2:	2:4:1:1:	C[5,5,6]-4:C[5]-4:	C[5,5,6,6]-4:C[4,5,6]-4:S[5]-2:S[5]-2:	S[5]-2:C[5]-4:H-1:H-1:	S[5](C[5,5,6]C[5,5,6,6]C[4,5,6]S[5])(C[5]C[5]HH)	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(S[5]C[5])2	C[5](S[5]C[5,5,6])(C[5]S[5]HH)(H)2	S[5](C[5,5,6]C[5,5,6,6]C[4,5,6]S[5])(C[5]C[5]HH){4|C<4>,4|H<1>}	C[5,5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(S[5]C[5])2{1|C<3>,3|C<4>,8|H<1>}	C[5](S[5]C[5,5,6])(C[5]S[5]HH)(H)2{2|C<4>}	97.2314	2.316	2	97.2314	5.362	2	97.2314	5.362	2	97.2314	5.362	2	97.1195	1.874	4	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	3:3:3:2:	2:3:1:1:	C[5,5]-4:C[5]-4:	C[5,6a]-3:N[5]-3:C[5]-3:S[5]-2:	S[5]-2:C[5]-3:H-1:H-1:	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(C[5]N[5]O)(S[5]C[5])	C[5](S[5]C[5,5])(C[5]N[5]O)(H)2	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH){1|N<3>,2|O<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(C[5]N[5]O)(S[5]C[5]){1|O<1>,4|C<3>,4|H<1>}	C[5](S[5]C[5,5])(C[5]N[5]O)(H)2{3|C<3>}	92.5096	0.000	1	92.5096	0.000	1	92.5096	0.000	1	92.5096	0.000	1	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	3:3:3:2:	4:2:1:1:	C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5]-3:N[5]-3:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)(S[5]C[5])	C[5](C[5]C[5a]N[5]H)(S[5]C[5,5])(H)2	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)(S[5]C[5]){1|C<4>,3|C<3>,4|H<1>}	C[5](C[5]C[5a]N[5]H)(S[5]C[5,5])(H)2{1|H<1>,1|N<2>,1|N<3>,2|C<3>}	92.3105	0.000	1	92.3105	0.000	1	92.3105	0.000	1	92.3105	0.000	1	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	3:3:4:2:	2:2:1:1:	C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,6a]-3:C[5,5]-4:S[5]-2:	S[5]-2:S[5]-2:H-1:H-1:	S[5](C[5,5]C[5,6a]2C[5,5])(C[5]S[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]C[5,6a]2S[5])(S[5]C[5])	C[5](S[5]C[5,5])2(H)2	S[5](C[5,5]C[5,6a]2C[5,5])(C[5]S[5]HH){6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5,5]C[5,6a]2S[5])(S[5]C[5]){4|H<1>,8|C<3>}	C[5](S[5]C[5,5])2(H)2{4|C<3>}	97.5536	0.247	2	97.5536	0.061	2	97.5536	0.061	2	97.5536	0.061	2	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	3:3:4:2:	3:2:3:3:	C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,6a]-3:C[5]-4:S[5]-2:	N[5]-3:S[5]-2:C-3:C-3:	S[5](C[5,5]C[5,6a]2C[5])(C[5]N[5]CC)	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]N[5]H)(S[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2	S[5](C[5,5]C[5,6a]2C[5])(C[5]N[5]CC){1|H<1>,6|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[5]C[6a]N[5]H)(S[5]C[5]){2|H<1>,9|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2{1|H<1>,5|C<3>}	93.8879	0.000	1	93.8879	0.000	1	93.8879	0.000	1	93.8879	0.000	1	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:	N[5,5]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(S[5]C[5])(H)	C[5](C[5]N[5,5]CH)(S[5]C[5,5])(H)2	S[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(S[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	C[5](C[5]N[5,5]CH)(S[5]C[5,5])(H)2{1|C<3>,1|C<4>,1|H<1>}	93.2339	0.000	1	93.2339	0.000	1	93.2339	0.000	1	93.2339	0.000	1	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,5]-4:C[5]-4:	C[5,5a]-3:C[5]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,5]C[5,5a]C[5]S[5])(C[5]C[5]HH)	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,5])(H)2	S[5](C[5,5]C[5,5a]C[5]S[5])(C[5]C[5]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5,5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(S[5]C[5])2{2|C<3>,2|C<4>,5|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,5])(H)2{1|C<3>,1|C<4>}	98.5546	0.255	4	98.5546	0.065	4	98.5546	0.065	4	98.5546	0.065	4	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]O)(S[5]C[5])(H)	C[5](C[5]C[5,5]HO)(S[5]C[5,5])(H)2	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5,5](C[5,5]C[5]2H)(C[5]N[5]O)(S[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5,5]HO)(S[5]C[5,5])(H)2{2|C<3>,2|H<1>}	92.2037	0.000	1	92.2037	0.000	1	92.3526	0.197	4	91.5040	1.102	8	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)	C[5,5](C[5,5]C[6a]C[5]2)(C[5]N[5]O)(S[5]C[5])(H)	C[5](C[5]C[5,5]HO)(S[5]C[5,5])(H)2	S[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[5,5](C[5,5]C[6a]C[5]2)(C[5]N[5]O)(S[5]C[5])(H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5](C[5]C[5,5]HO)(S[5]C[5,5])(H)2{1|H<1>,3|C<3>}	92.4022	0.530	3	92.4022	0.281	3	92.3526	0.197	4	91.5040	1.102	8	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:	C[5]-4:N[5,5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)	C[5,5](C[5]C[5,5,6]C[6a]H)(N[5,5]C[3x5]C[5])(S[5]C[5])(H)	C[5](C[5]N[5,5]HH)(S[5]C[5,5])(H)2	S[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH){1|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5]C[5,5,6]C[6a]H)(N[5,5]C[3x5]C[5])(S[5]C[5])(H){2|C<4>,4|C<3>,4|H<1>}	C[5](C[5]N[5,5]HH)(S[5]C[5,5])(H)2{1|H<1>,2|C<4>}	91.2141	0.333	2	91.2141	0.111	2	91.2141	0.111	2	91.5040	1.102	8	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5,5]-4:C[5]-4:	N[3x5]-4:C[5,6a]-3:S[5]-2:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5,5]C[5,6a]N[3x5]H)(C[5]C[5,5]HH)	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(S[5]C[5])(H)	C[5](C[5,5]N[3x5]C[5]H)(S[5]C[5,5])(H)2	S[5](C[5,5]C[5,6a]N[3x5]H)(C[5]C[5,5]HH){1|B<4>,2|H<1>,3|C<3>}	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(S[5]C[5])(H){2|O<2>,3|C<3>,4|H<1>}	C[5](C[5,5]N[3x5]C[5]H)(S[5]C[5,5])(H)2{1|B<4>,1|C<3>,1|O<1>,1|O<2>,2|H<1>}	90.0967	0.029	2	90.0967	0.001	2	90.0967	0.001	2	91.5040	1.102	8	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	4:3:3:2:	2:3:4:3:	C[5,5]-4:C[5]-4:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	S[5]-2:C[5]-3:C-4:C-3:	S[5](C[5,5]C[5]2N[5])(C[5]C[5]CC)	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5])	C[5](S[5]C[5,5])(C[5]N[5]C)(CH3)(CCC)	S[5](C[5,5]C[5]2N[5])(C[5]C[5]CC){1|O<2>,2|C<4>,4|C<3>}	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<4>,1|O<1>,4|C<3>}	C[5](S[5]C[5,5])(C[5]N[5]C)(CH3)(CCC){1|C<3>,2|C<4>}	95.7790	0.000	1	95.7790	0.000	1	95.7790	0.000	1	95.7790	0.000	1	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	4:4:2:2:	4:2:1:1:	C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,5]C[5]2S[5])(C[5]C[5]HH)	C[5,5](C[5]C[5]HH)2(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,5])(H)2	S[5](C[5,5]C[5]2S[5])(C[5]C[5]HH){2|C<4>,6|H<1>}	C[5,5](C[5]C[5]HH)2(S[5]C[5])2{2|C<4>,6|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,5])(H)2{2|C<4>}	96.5375	3.357	2	96.5375	11.272	2	96.5375	11.272	2	96.5375	11.272	2	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,5]	C[5]	4:4:	4:4:3:2:	2:3:1:1:	C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:N[5]-3:S[5]-2:	S[5]-2:C[5]-3:H-1:H-1:	S[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)	C[5,5](C[5]C[5]HH)2(N[5]C[5]N)(S[5]C[5])	C[5](S[5]C[5,5])(C[5]N[5]O)(H)2	S[5](C[5,5]C[5]2N[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,5](C[5]C[5]HH)2(N[5]C[5]N)(S[5]C[5]){1|O<1>,6|H<1>}	C[5](S[5]C[5,5])(C[5]N[5]O)(H)2{1|N<3>,2|C<4>}	93.8511	0.000	1	93.8511	0.000	1	93.8511	0.000	1	93.8511	0.000	1	94.3638	9.340	22	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6,6]	C[5,6,6]	4:4:	4:4:2:2:	4:4:2:2:	C[5,6,6]-4:C[5,6,6]-4:	C[3x6]-4:C[3x6]-4:S[5]-2:S[5]-2:	C[3x6]-4:C[3x6]-4:S[5]-2:S[5]-2:	S[5](C[5,6,6]C[3x6]2S[5])2	C[5,6,6](C[3x6]C[6,6]2H)2(S[5]C[5,6,6])(S[5]S[5])	C[5,6,6](C[3x6]C[6,6]2H)2(S[5]C[5,6,6])(S[5]S[5])	S[5](C[5,6,6]C[3x6]2S[5])2{4|H<1>,8|C<4>}	C[5,6,6](C[3x6]C[6,6]2H)2(S[5]C[5,6,6])(S[5]S[5]){4|C<4>,8|H<1>}	C[5,6,6](C[3x6]C[6,6]2H)2(S[5]C[5,6,6])(S[5]S[5]){4|C<4>,8|H<1>}	104.5350	0.000	1	104.5350	0.000	1	104.5350	0.000	1	104.5350	0.000	1	104.5350	0.000	1	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6,6]	C[5]	4:4:	3:4:2:2:	2:4:1:1:	C[5,6,6]-4:C[5]-4:	C[5,6,6]-3:C[3x6]-4:S[5]-2:S[5]-2:	S[5]-2:C[5]-4:H-1:H-1:	S[5](C[5,6,6]C[5,6,6]C[3x6]S[5])(C[5]C[5]HH)	C[5,6,6](C[5,6,6]C[5,5,3x6]N[5])(C[3x6]C[6,6]2H)(S[5]C[5])2	C[5](S[5]C[5,6,6])(C[5]S[5]HH)(H)2	S[5](C[5,6,6]C[5,6,6]C[3x6]S[5])(C[5]C[5]HH){1|N<2>,3|C<4>,3|H<1>}	C[5,6,6](C[5,6,6]C[5,5,3x6]N[5])(C[3x6]C[6,6]2H)(S[5]C[5])2{2|C<3>,2|C<4>,8|H<1>}	C[5](S[5]C[5,6,6])(C[5]S[5]HH)(H)2{1|C<3>,1|C<4>}	96.0008	2.060	2	96.0008	4.242	2	96.0008	4.242	2	96.0008	4.242	2	97.5664	3.075	6	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6,6]	C[5]	4:4:	4:4:2:2:	2:4:1:1:	C[5,6,6]-4:C[5]-4:	C[3x6]-4:C[6,6]-4:S[5]-2:S[5]-2:	S[5]-2:C[5]-4:H-1:H-1:	S[5](C[5,6,6]C[3x6]C[6,6]S[5])(C[5]C[5]HH)	C[5,6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]HH)(S[5]C[5])2	C[5](S[5]C[5,6,6])(C[5]S[5]HH)(H)2	S[5](C[5,6,6]C[3x6]C[6,6]S[5])(C[5]C[5]HH){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5,6,6](C[3x6]C[6,6]2O)(C[6,6]C[3x6]HH)(S[5]C[5])2{1|C<3>,1|C<4>,8|H<1>}	C[5](S[5]C[5,6,6])(C[5]S[5]HH)(H)2{2|C<4>}	98.3492	1.123	4	98.3492	1.261	4	98.3492	1.261	4	98.3492	1.261	4	97.5664	3.075	6	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5,6]	4:4:	4:4:2:1:	4:4:2:1:	C[5,6]-4:C[5,6]-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	S[5](C[5,6]C[5,6]C[6]H)2	C[5,6](C[5,6]C[5,6]O[6]H)(C[6]O[6]HH)(S[5]C[5,6])(H)	C[5,6](C[5,6]C[5,6]O[6]H)(C[6]O[6]HH)(S[5]C[5,6])(H)	S[5](C[5,6]C[5,6]C[6]H)2{4|O<2>,6|H<1>}	C[5,6](C[5,6]C[5,6]O[6]H)(C[6]O[6]HH)(S[5]C[5,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5,6]O[6]H)(C[6]O[6]HH)(S[5]C[5,6])(H){1|O<2>,2|C<4>,2|H<1>}	94.8920	0.000	1	94.8920	0.000	1	94.8920	0.000	1	94.8920	0.000	1	94.8920	0.000	1	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:	N[5,6]-3:C[6]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(S[5]C[5])(H)	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(S[5]C[5])(H){1|O<1>,2|C<4>,4|H<1>}	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2{1|H<1>,2|C<3>}	89.6296	2.749	2	89.6296	7.556	2	89.6296	7.556	2	89.6296	7.556	2	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:3:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5a]-3:N[5,6]-3:S[5]-2:S[6]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]N[5,6]C[5a]S[6])(C[5]C[5]HH)	C[5,6](C[5a]C[5a,6a]C[5a])(N[5,6]C[5]C[6])(S[5]C[5])(S[6]C[6])	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]N[5,6]C[5a]S[6])(C[5]C[5]HH){1|C<4>,2|H<1>,3|C<3>}	C[5,6](C[5a]C[5a,6a]C[5a])(N[5,6]C[5]C[6])(S[5]C[5])(S[6]C[6]){1|N<3>,1|O<1>,2|C<3>,2|C<4>,6|H<1>}	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2{1|S<2>,2|C<3>}	92.0688	0.979	2	92.0688	0.959	2	92.0688	0.959	2	94.8829	11.030	6	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:3:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-3:C[6]-3:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH)	C[5,6](C[6]C[4,6]O)(C[6]C[6]H)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C[5,6](C[6]C[4,6]O)(C[6]C[6]H)(S[5]C[5])2{2|C<4>,6|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{2|C<3>}	96.2899	3.185	4	96.2899	10.146	4	96.2899	10.146	4	94.8829	11.030	6	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:1:	3:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6,6]-3:C[6]-4:S[5]-2:H-1:	C[5,6]-3:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[6]C[6]HH)(S[5]C[5])(H)	C[5](C[5,6]C[5,6,6]C[5,6])(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH){2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[6]C[6]HH)(S[5]C[5])(H){3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[5,6])(S[5]C[5,6])(H)2{2|H<1>,4|C<4>}	94.3467	0.000	1	94.3467	0.000	1	94.9148	0.645	2	94.9148	0.645	2	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:1:	3:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6,6]-3:C[6]-4:S[5]-2:H-1:	C[5,6]-3:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH)	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[6]C[6]HH)(S[5]C[5])(H)	C[5](C[5,6]C[5,6,6]C[6])(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]HH){2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[5,6]C[6,6])(C[6]C[6]HH)(S[5]C[5])(H){3|C<4>,5|H<1>}	C[5](C[5,6]C[5,6,6]C[6])(S[5]C[5,6])(H)2{1|C<3>,2|H<1>,3|C<4>}	95.4829	0.000	1	95.4829	0.000	1	94.9148	0.645	2	94.9148	0.645	2	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6,6]-3:C[6]-4:S[5]-2:H-1:	C[5,6,6]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6,6]HH)	C[5,6](C[5,6,6]C[5,6,6]C[6])(C[6]C[6,6]HH)(S[5]C[5])(H)	C[5](C[5,6,6]C[5,6,6]C[6,6]C[6])(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6,6]HH){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6,6]C[5,6,6]C[6])(C[6]C[6,6]HH)(S[5]C[5])(H){1|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6,6]C[5,6,6]C[6,6]C[6])(S[5]C[5,6])(H)2{1|C<3>,4|C<4>,4|H<1>}	93.0482	0.000	1	93.0482	0.000	1	93.0482	0.000	1	91.6170	4.496	5	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:	N[5,6]-3:C[6]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5])(H)	C[5](C[5]N[5,6]CH)(S[5]C[5,6])(H)2	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5](C[5]N[5,6]CH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>,1|H<1>}	91.3653	2.765	3	91.3653	7.644	3	91.3653	7.644	3	91.6170	4.496	5	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:	S[5,6]-3:C[6]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]S[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](S[5,6]C[5]C[6])(C[6]S[6]HH)(S[5]C[5])(H)	C[5](C[5]S[5,6]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]S[5,6]C[6]H)(C[5]C[5]HH){1|C<4>,1|S<2>,4|H<1>}	C[5,6](S[5,6]C[5]C[6])(C[6]S[6]HH)(S[5]C[5])(H){1|C<4>,6|H<1>}	C[5](C[5]S[5,6]HH)(S[5]C[5,6])(H)2{1|H<1>,2|C<4>}	90.9410	0.000	1	90.9410	0.000	1	90.9410	0.000	1	91.6170	4.496	5	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6]-3:C[6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6]C[6]S[5])(C[5]C[5]HH)	C[5,6](C[5,6]C[5,6]N[5])(C[6]C[6]HH)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6]C[6]S[5])(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5,6](C[5,6]C[5,6]N[5])(C[6]C[6]HH)(S[5]C[5])2{3|C<3>,6|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	96.4904	2.669	2	96.4904	7.123	2	96.4904	7.123	2	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5a,6]-3:C[6,6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2{1|C<4>,3|C<3>,9|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	98.3083	0.423	2	97.9089	1.130	6	97.9089	1.130	6	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5a,6]-3:C[6,6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2{2|C<4>,3|C<3>,8|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	97.8330	1.519	2	97.9089	1.130	6	97.9089	1.130	6	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5a,6]-3:C[6,6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5a,6]C[6,6]S[5])(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(S[5]C[5])2{3|C<3>,3|C<4>,7|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	97.5854	1.620	2	97.9089	1.130	6	97.9089	1.130	6	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5a,6]-3:C[6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[3,6]HH)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH){1|C<3>,1|C<5>,1|N<3>,4|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[3,6]HH)(S[5]C[5])2{1|H<2>,2|C<3>,2|C<4>,6|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	97.2114	1.969	2	97.2114	3.875	2	97.0055	2.232	6	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5a,6]-3:C[6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5]C[5])2{2|C<4>,3|C<3>,5|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	97.3320	1.557	2	96.9025	2.386	4	97.0055	2.232	6	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5a,6]-3:C[6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5a,6]C[6]S[5])(C[5]C[5]HH){1|N<3>,2|C<3>,4|H<1>}	C[5,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5]C[5])2{1|C<4>,4|C<3>,4|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	96.4731	2.000	2	96.9025	2.386	4	97.0055	2.232	6	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6,6]-3:C[6]-4:O[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6,6]C[6]O[5])(C[5]C[5]HH)	C[5,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[5]C[5])(S[5]C[5])	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6,6]C[6]O[5])(C[5]C[5]HH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[5]C[5])(S[5]C[5]){1|C<3>,2|C<4>,8|H<1>}	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	92.0344	0.000	1	91.3983	0.538	3	91.3983	0.538	3	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6,6]-3:C[6]-4:O[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6,6]C[6]O[5])(C[5]C[5]HH)	C[5,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[5]C[5])(S[5]C[5])	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6,6]C[6]O[5])(C[5]C[5]HH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[5]C[5])(S[5]C[5]){1|N<3>,2|C<4>,8|H<1>}	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	91.5644	0.000	1	91.3983	0.538	3	91.3983	0.538	3	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6,6]-3:C[6]-4:O[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6,6]C[6]O[5])(C[5]C[5]HH)	C[5,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[5]C[5])(S[5]C[5])	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6,6]C[6]O[5])(C[5]C[5]HH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O[5]C[5])(S[5]C[5]){3|C<4>,8|H<1>}	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	90.5962	0.000	1	91.3983	0.538	3	91.3983	0.538	3	96.2742	7.229	17	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	3:4:4:2:	2:3:1:1:	C[5,6]-4:C[5]-4:	N[5]-3:C[6]-4:C[6]-4:S[5]-2:	S[5]-2:C[5]-3:H-1:H-1:	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH)	C[5,6](N[5]C[6a]C[5])(C[6]C[6]HH)2(S[5]C[5])	C[5](S[5]C[5,6])(C[5]N[5]O)(H)2	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](N[5]C[6a]C[5])(C[6]C[6]HH)2(S[5]C[5]){1|C<4>,1|O<1>,2|N<2>,6|H<1>}	C[5](S[5]C[5,6])(C[5]N[5]O)(H)2{1|C<3>,2|C<4>}	93.6150	0.000	1	93.6150	0.000	1	93.6150	0.000	1	93.6150	0.000	1	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6]-4:N[5,6]-3:S[5]-2:H-1:	C[5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]HH)	C[5,6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C)(S[5]C[5])(H)	C[5](C[5,6]N[5,6]C[6]H)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]HH){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[5,6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C)(S[5]C[5])(H){1|C<3>,1|C<4>,1|S<2>,5|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(S[5]C[5,6])(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<4>}	90.7510	0.129	2	90.7510	0.017	2	90.7510	0.017	2	90.9305	0.105	3	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6]-4:N[5,6]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)	C[5,6](C[5,6]C[5,6]O[5]H)(N[5,6]C[5]C[6])(S[5]C[5])(H)	C[5](C[5]N[5,6]CH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6]N[5,6]H)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[5,6]O[5]H)(N[5,6]C[5]C[6])(S[5]C[5])(H){1|B<3>,1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5](C[5]N[5,6]CH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>,1|H<1>}	91.2897	0.000	1	91.2897	0.000	1	91.2897	0.000	1	90.9305	0.105	3	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:3:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-3:O[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)(C[6]C[6]C)(O[5]C[5])(S[5]C[5])	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2O[5])(C[5]C[5]HH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)(C[6]C[6]C)(O[5]C[5])(S[5]C[5]){2|C<4>,6|H<1>}	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	92.4205	0.119	2	92.4709	0.015	3	92.4709	0.015	3	94.9198	11.558	5	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:3:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-3:O[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)(C[6]C[6]C)(O[5]C[5])(S[5]C[5])	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2O[5])(C[5]C[5]HH){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)(C[6]C[6]C)(O[5]C[5])(S[5]C[5]){2|C<4>,7|H<1>}	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	92.5715	0.000	1	92.4709	0.015	3	92.4709	0.015	3	94.9198	11.558	5	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:3:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-3:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]CN)(C[6]C[6]C)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5,6](C[6]C[6]CN)(C[6]C[6]C)(S[5]C[5])2{1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{1|C<3>,1|C<4>}	98.5932	1.105	2	98.5932	1.222	2	98.5932	1.222	2	94.9198	11.558	5	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(S[5]C[5])(H)	C[5](C[5]C[5,6]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(S[5]C[5])(H){1|C<3>,1|O<2>,7|H<1>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6])(H)2{2|C<4>,2|H<1>}	92.3567	0.000	1	93.2317	0.608	3	93.2317	0.608	3	93.2317	0.608	3	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:1:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(S[5]C[5])(H)	C[5](C[5]C[5,6]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(S[5]C[5])(H){1|C<3>,1|S<2>,7|H<1>}	C[5](C[5]C[5,6]HH)(S[5]C[5,6])(H)2{2|C<4>,2|H<1>}	93.6692	0.260	2	93.2317	0.608	3	93.2317	0.608	3	93.2317	0.608	3	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:2:	2:3:1:1:	C[5,6]-4:C[5]-4:	C[6,6]-4:C[6]-4:N[5]-2:S[5]-2:	S[5]-2:C[5]-3:H-1:H-1:	S[5](C[5,6]C[6,6]C[6]N[5])(C[5]C[5]HH)	C[5,6](C[6,6]C[6,6]O[6]O)(C[6]C[6]HH)(N[5]C[5])(S[5]C[5])	C[5](S[5]C[5,6])(C[5]N[5]H)(H)2	S[5](C[5,6]C[6,6]C[6]N[5])(C[5]C[5]HH){2|C<4>,2|O<2>,3|H<1>}	C[5,6](C[6,6]C[6,6]O[6]O)(C[6]C[6]HH)(N[5]C[5])(S[5]C[5]){2|C<4>,2|O<2>,5|H<1>}	C[5](S[5]C[5,6])(C[5]N[5]H)(H)2{2|C<4>}	91.7004	0.000	1	91.7004	0.000	1	91.7004	0.000	1	91.7004	0.000	1	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5,6]C[6]S[5])(C[5]C[5]HH)	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5,6]C[6]S[5])(C[5]C[5]HH){1|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(S[5]C[5])2{1|O<1>,1|O<2>,2|C<4>,7|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{2|C<4>}	96.8980	2.462	2	96.8980	6.059	2	96.8980	6.059	2	95.6838	7.530	11	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:O[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]CC)(C[6]C[6]HH)(O[5]C[5])(S[5]C[5])	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2O[5])(C[5]C[5]HH){4|C<4>,4|H<1>}	C[5,6](C[6]C[6]CC)(C[6]C[6]HH)(O[5]C[5])(S[5]C[5]){2|C<4>,7|H<1>}	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2{2|C<4>}	92.2325	0.095	2	92.2325	0.009	2	92.1566	0.022	3	95.6838	7.530	11	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:O[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2O[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)2(O[5]C[5])(S[5]C[5])	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2O[5])(C[5]C[5]HH){2|C<4>,6|H<1>}	C[5,6](C[6]C[6]HH)2(O[5]C[5])(S[5]C[5]){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[5](C[5]O[5]HH)(S[5]C[5,6])(H)2{2|C<4>}	92.0047	0.000	1	92.0047	0.000	1	92.1566	0.022	3	95.6838	7.530	11	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH)	C[5,6](C[6]C[6,6]CH)(C[6]C[6]HH)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH){3|C<4>,5|H<1>}	C[5,6](C[6]C[6,6]CH)(C[6]C[6]HH)(S[5]C[5])2{2|C<4>,7|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{2|C<4>}	97.4254	0.799	2	97.4254	0.638	2	97.0427	3.569	6	95.6838	7.530	11	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH)	C[5,6](C[6]C[6,6]HH)(C[6]C[6]HH)(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH){2|C<4>,6|H<1>}	C[5,6](C[6]C[6,6]HH)(C[6]C[6]HH)(S[5]C[5])2{2|C<4>,7|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{2|C<4>}	97.3468	2.116	2	97.3468	4.477	2	97.0427	3.569	6	95.6838	7.530	11	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:2:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:S[5]-2:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)2(S[5]C[5])2	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2	S[5](C[5,6]C[6]2S[5])(C[5]C[5]HH){2|C<4>,6|H<1>}	C[5,6](C[6]C[6]HH)2(S[5]C[5])2{1|C<4>,1|N<3>,1|O<2>,6|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5,6])(H)2{2|C<4>}	96.3560	3.363	2	96.3560	11.307	2	97.0427	3.569	6	95.6838	7.530	11	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:3:2:	2:3:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	S[5]-2:C[5]-3:H-1:H-1:	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5])	C[5](S[5]C[5,6])(C[5]N[5]O)(H)2	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5]){1|C<4>,1|O<1>,6|H<1>}	C[5](S[5]C[5,6])(C[5]N[5]O)(H)2{3|C<4>}	91.8583	1.579	2	91.8583	2.492	2	93.0506	2.011	5	93.0506	2.011	5	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:3:2:	2:3:1:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	S[5]-2:C[5]-3:H-1:H-1:	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)2(N[5]C[5]N)(S[5]C[5])	C[5](S[5]C[5,6])(C[5]N[5]O)(H)2	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]C[5]N)(S[5]C[5]){1|C<4>,1|O<1>,6|H<1>}	C[5](S[5]C[5,6])(C[5]N[5]O)(H)2{1|N<3>,2|C<4>}	93.8455	0.638	3	93.8455	0.407	3	93.0506	2.011	5	93.0506	2.011	5	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:3:2:	2:3:4:1:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	S[5]-2:C[5]-3:C-4:H-1:	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)	C[5,6](C[6]C[6]HH)2(N[5]C[5]N)(S[5]C[5])	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(H)	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CH){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]C[5]N)(S[5]C[5]){1|O<1>,2|C<4>,5|H<1>}	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(H){1|N<3>,2|C<4>}	94.2698	0.000	1	94.2698	0.000	1	94.2698	0.000	1	94.2698	0.000	1	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:3:2:	2:3:4:2:	C[5,6]-4:C[5]-4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	S[5]-2:C[5]-3:C-4:O-2:	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CO)	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5])	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(OH)	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CO){1|O<1>,3|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5]){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C[5](S[5]C[5,6])(C[5]N[5]O)(CH3)(OH){3|C<4>}	94.9211	0.048	2	94.9211	0.002	2	94.9211	0.002	2	94.9211	0.002	2	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5,6]	C[5]	4:4:	4:4:4:2:	4:2:1:1:	C[5,6]-4:C[5]-4:	C[5]-4:C[6]-4:C[6]-4:S[5]-2:	C[5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5,6]C[5]C[6]2)(C[5]C[5,6]HH)	C[5,6](C[5]C[5,6]HH)(C[6]N[6,6]HH)(C[6]C[6]HH)(S[5]C[5])	C[5](C[5,6]C[5]C[6]2)(S[5]C[5,6])(H)2	S[5](C[5,6]C[5]C[6]2)(C[5]C[5,6]HH){1|N<4>,3|C<4>,6|H<1>}	C[5,6](C[5]C[5,6]HH)(C[6]N[6,6]HH)(C[6]C[6]HH)(S[5]C[5]){4|C<4>,5|H<1>}	C[5](C[5,6]C[5]C[6]2)(S[5]C[5,6])(H)2{1|N<4>,3|C<4>,6|H<1>}	93.7317	0.000	1	93.7317	0.000	1	93.7317	0.000	1	93.7317	0.000	1	94.4793	8.612	65	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	2:2:3:1:	4:2:1:1:	C[5]-4:C[5]-4:	O[5]-2:S[5]-2:C-3:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]O[5]CH)	C[5](O[5]C[5])(S[5]C[5])(COO)(H)	C[5](C[5]O[5]HO)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]O[5]CH){1|H<1>,1|O<2>}	C[5](O[5]C[5])(S[5]C[5])(COO)(H){1|O<2>,3|H<1>}	C[5](C[5]O[5]HO)(S[5]C[5])(H)2{1|C<3>,1|H<1>}	87.1281	0.000	1	87.1281	0.000	1	87.1281	0.000	1	87.1281	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,6a]-3:S[5]-2:H-1:H-1:	C[5,6a]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(H)2	S[5](C[5]C[5,6a]HH)2{2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	95.6366	0.211	3	95.6366	0.045	3	95.7130	0.053	4	94.5857	4.559	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,6a]-3:S[5]-2:H-1:H-1:	C[5,6a]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,6a]HH)2	C[5](C[5,6a]C[5,6a]N[6a])(S[5]C[5])(H)2	C[5](C[5,6a]C[5,6a]N[6a])(S[5]C[5])(H)2	S[5](C[5]C[5,6a]HH)2{2|N<2>}	C[5](C[5,6a]C[5,6a]N[6a])(S[5]C[5])(H)2{1|C<3>,1|N<2>,2|H<1>}	C[5](C[5,6a]C[5,6a]N[6a])(S[5]C[5])(H)2{1|C<3>,1|N<2>,2|H<1>}	95.9424	0.000	1	95.9424	0.000	1	95.7130	0.053	4	94.5857	4.559	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5]-3:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)2	C[5](C[5]C[6a]C[5])(S[5]C[5])(H)2	C[5](C[5]C[5]C)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)2{2|C<3>}	C[5](C[5]C[6a]C[5])(S[5]C[5])(H)2{2|H<1>,3|C<3>}	C[5](C[5]C[5]C)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	94.2524	0.000	1	94.2524	0.000	1	94.2524	0.000	1	94.5857	4.559	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5]HH)2	C[5](N[5,5]N[5,5]C[5])(S[5]C[5])(H)2	C[5](N[5,5]N[5,5]C[5])(S[5]C[5])(H)2	S[5](C[5]N[5,5]HH)2{2|C<4>}	C[5](N[5,5]N[5,5]C[5])(S[5]C[5])(H)2{1|C<4>,1|S<2>,4|H<1>}	C[5](N[5,5]N[5,5]C[5])(S[5]C[5])(H)2{1|C<4>,1|S<2>,4|H<1>}	90.4094	0.000	1	90.4094	0.000	1	90.4094	0.000	1	94.5857	4.559	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	3:2:2:1:	C[5]-4:C[5]-4:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-2:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(CC)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<2>,1|C<3>,1|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CC)(H){1|O<1>,2|H<1>}	91.3317	0.000	1	91.3317	0.000	1	91.3317	0.000	1	91.3317	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,6,6]-3:S[5]-2:H-1:H-1:	C[5,3x6]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH)	C[5](C[5,6,6]C[5,3x6]C[6,6])(S[5]C[5])(H)2	C[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(S[5]C[5])(H)2	S[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]HH){3|C<3>}	C[5](C[5,6,6]C[5,3x6]C[6,6])(S[5]C[5])(H)2{1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(S[5]C[5])(H)2{2|H<1>,5|C<3>}	91.8839	0.000	1	91.8839	0.000	1	91.8839	0.000	1	87.7222	4.279	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[3x5]C[5,5])(S[5]C[5])(H)2	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](N[5,5]C[3x5]C[5,5])(S[5]C[5])(H)2{1|C<3>,3|C<4>,3|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	86.8556	0.000	1	86.8556	0.000	1	86.8899	0.153	5	87.7222	4.279	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{2|C<4>,4|H<1>}	86.9999	0.000	1	86.9999	0.000	1	86.8899	0.153	5	87.7222	4.279	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]C[5,6])(S[5]C[5])(H)2	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](N[5,5]C[5,5]C[5,6])(S[5]C[5])(H)2{1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	86.5262	0.000	1	86.5262	0.000	1	86.8899	0.153	5	87.7222	4.279	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	C[5](C[5,5]N[5,5]O[5]H)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|C<4>,1|H<1>,1|O<2>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5](C[5,5]N[5,5]O[5]H)(S[5]C[5])(H)2{2|C<4>,2|H<1>}	87.0340	0.651	2	87.0340	0.423	2	86.8899	0.153	5	87.7222	4.279	6	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:S[5]-2:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]S[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(S[5]C[5])2(H)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[6a]S[5]H)(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(S[5]C[5])2(H){1|O<2>,2|C<3>,5|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>,1|H<1>}	96.4460	2.087	2	96.4460	4.354	2	96.4460	4.354	2	96.0641	5.266	4	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5a]-3:S[5]-2:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[5a]S[5]H)(C[5]C[5]HH)	C[5](N[5a]C[5a,6a]C[5a])(S[5]C[5])2(H)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	S[5](C[5]N[5a]S[5]H)(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](N[5a]C[5a,6a]C[5a])(S[5]C[5])2(H){1|N<2>,2|C<3>,5|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|H<1>,1|N<3>}	95.6823	3.296	2	95.6823	10.861	2	95.6823	10.861	2	96.0641	5.266	4	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:2:1:	4:2:3:1:	C[5]-4:C[5]-4:	C[6a]-3:S[5]-2:S[5]-2:H-1:	C[5]-4:S[5]-2:C-3:H-1:	S[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)	C[5](C[6a]C[6a]2)(S[5]C[5])2(H)	C[5](C[5]S[5]CH)(S[5]C[5])(COO)(H)	S[5](C[5]C[6a]S[5]H)(C[5]C[5]CH){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5])2(H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5](C[5]S[5]CH)(S[5]C[5])(COO)(H){1|C<3>,1|H<1>}	96.8792	0.040	2	96.8792	0.002	2	96.8792	0.002	2	96.8792	0.002	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:2:4:	3:2:4:4:	C[5]-4:C[5]-4:	C[5a]-3:N[5]-2:S[5]-2:C-4:	C[5]-3:S[5]-2:C-4:C-4:	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])(CCCH)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|N<2>,1|O<1>,1|S<2>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])(CCCH){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2{1|C<3>,1|C<4>}	95.2150	0.000	1	95.2150	0.000	1	95.2150	0.000	1	95.2150	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:2:4:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-3:S[5]-2:S[5]-2:C-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]S[5]C)(C[5]C[5]HH)	C[5](C[5]C[5,6,6]C[5])(S[5]C[5])2(CCCH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[5]S[5]C)(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]C[5,6,6]C[5])(S[5]C[5])2(CCCH){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>,1|C<4>}	98.3318	0.367	2	98.3318	0.134	2	98.3318	0.134	2	98.3318	0.134	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:3:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,6a]-3:S[5]-2:C-3:H-1:	C[5,6a]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(H)2	S[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(COO)(H){2|C<3>,3|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(H)2{2|H<1>,3|C<3>}	95.2868	0.000	1	95.2868	0.000	1	95.2868	0.000	1	95.2868	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CCCH)(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<4>}	92.6163	0.325	2	92.6163	0.106	2	92.7831	0.073	4	92.7831	0.073	4	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCl3)(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,1|O<1>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCl3)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	92.9498	0.047	2	92.9498	0.002	2	92.7831	0.073	4	92.7831	0.073	4	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:S[5]-2:C-4:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H)	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){1|C<4>,2|C<3>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5])(H)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	94.2947	0.357	3	94.3069	0.086	4	94.3069	0.086	4	93.6068	2.515	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:S[5]-2:C-4:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H)	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){3|C<3>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,5]N[5,5]C[5]C)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	94.3436	0.000	1	94.3069	0.086	4	94.3069	0.086	4	93.6068	2.515	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CHHS)(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CHHS)(H){1|C<3>,3|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<4>}	90.8064	0.000	1	90.8064	0.000	1	90.8064	0.000	1	93.6068	2.515	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:4:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CC)	C[5](N[5]C[5]N)(S[5]C[5])(CH3)2	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]N[5]CC){1|N<3>,1|O<1>}	C[5](N[5]C[5]N)(S[5]C[5])(CH3)2{1|O<1>,2|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<3>,2|C<4>}	93.0441	0.000	1	93.0441	0.000	1	93.0441	0.000	1	93.0441	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:4:	4:2:4:4:	C[5]-4:C[5]-4:	N[5,6]-3:S[5]-2:C-4:C-4:	C[5,6]-4:S[5]-2:C-4:C-4:	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2	C[5](C[5,6]N[5,6]N[6]H)(S[5]C[5])(CH3)2	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC){1|C<3>,1|H<1>,1|N<3>}	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5](C[5,6]N[5,6]N[6]H)(S[5]C[5])(CH3)2{2|C<3>,3|C<4>}	94.9059	0.000	1	94.9059	0.000	1	94.9479	0.004	2	94.7482	0.121	3	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:4:	4:2:4:4:	C[5]-4:C[5]-4:	N[5,6]-3:S[5]-2:C-4:C-4:	C[5,6]-4:S[5]-2:C-4:C-4:	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2	C[5](C[5,6]N[5,6]O[6]H)(S[5]C[5])(CH3)2	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC){1|C<3>,1|H<1>,1|O<2>}	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5,6]N[5,6]O[6]H)(S[5]C[5])(CH3)2{2|C<3>,2|C<4>}	94.9898	0.000	1	94.9898	0.000	1	94.9479	0.004	2	94.7482	0.121	3	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:2:4:4:	4:2:4:4:	C[5]-4:C[5]-4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:S[5]-2:C-4:C-4:	S[5](C[5]C[5]CC)(C[5]N[5]CC)	C[5](N[5]C[5]C)(S[5]C[5])(CH3)2	C[5](C[5]N[5]HS)(S[5]C[5])(CH3)2	S[5](C[5]C[5]CC)(C[5]N[5]CC){1|C<3>,1|H<1>,1|S<2>}	C[5](N[5]C[5]C)(S[5]C[5])(CH3)2{1|H<1>,1|S<2>,2|C<4>}	C[5](C[5]N[5]HS)(S[5]C[5])(CH3)2{1|C<3>,2|C<4>}	94.3490	0.000	1	94.3490	0.000	1	94.3490	0.000	1	94.7482	0.121	3	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:C[5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(S[5]C[5])(H){1|O<2>,2|C<3>,4|H<1>}	C[5](C[5]C[5]H)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	94.8731	0.303	2	94.8731	0.092	2	94.8731	0.092	2	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	93.0647	0.000	1	92.7851	1.633	8	92.6652	1.719	10	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	91.2936	0.000	1	92.7851	1.633	8	92.6652	1.719	10	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	93.4903	0.567	5	92.7851	1.633	8	92.6652	1.719	10	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	90.4709	0.000	1	92.7851	1.633	8	92.6652	1.719	10	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|N<2>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H){1|C<3>,1|O<2>,2|O<1>,3|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|N<2>}	93.5024	0.000	1	92.1857	3.467	2	92.6652	1.719	10	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|N<3>}	90.8691	0.000	1	92.1857	3.467	2	92.6652	1.719	10	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5,5a]-3:C[6a]-3:S[5]-2:H-1:	C[5,5a]-3:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)	C[5](N[5,5a]C[5,5a]2)(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5])(H)2	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH){4|C<3>}	C[5](N[5,5a]C[5,5a]2)(C[6a]C[6a]2)(S[5]C[5])(H){1|C<4>,4|C<3>,4|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(S[5]C[5])(H)2{2|H<1>,3|C<3>}	96.3404	0.000	1	96.3404	0.000	1	95.3090	0.499	9	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5,5a]-3:C[6a]-3:S[5]-2:H-1:	C[5,5a]-3:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH){1|N<2>,3|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|F<1>,1|N<2>,2|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2{1|H<1>,3|C<3>}	95.7584	0.901	2	95.1801	0.400	8	95.3090	0.499	9	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5,5a]-3:C[6a]-3:S[5]-2:H-1:	C[5,5a]-3:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH){1|N<2>,3|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H){1|F<1>,1|N<2>,3|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2{1|H<1>,3|C<3>}	94.5223	0.112	2	95.1801	0.400	8	95.3090	0.499	9	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5,5a]-3:C[6a]-3:S[5]-2:H-1:	C[5,5a]-3:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH){1|N<2>,3|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H){1|N<2>,2|F<1>,2|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2{1|H<1>,3|C<3>}	95.2511	0.000	1	95.1801	0.400	8	95.3090	0.499	9	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5,5a]-3:C[6a]-3:S[5]-2:H-1:	C[5,5a]-3:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH){1|N<2>,3|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H){1|N<2>,4|C<3>,4|H<1>}	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2{1|H<1>,3|C<3>}	94.7009	0.000	1	95.1801	0.400	8	95.3090	0.499	9	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5,5a]-3:C[6a]-3:S[5]-2:H-1:	C[5,5a]-3:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH){1|N<2>,3|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(S[5]C[5])(H){2|Cl<1>,1|N<2>,2|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(H)2{1|H<1>,3|C<3>}	95.4637	0.209	2	95.1801	0.400	8	95.3090	0.499	9	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	90.4143	0.000	1	92.1439	5.983	2	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	93.8734	0.000	1	92.1439	5.983	2	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|N<2>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	92.3618	0.234	2	92.7705	1.494	10	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|N<2>,1|O<1>,1|S<2>,2|C<3>,4|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	93.3790	1.163	6	92.7705	1.494	10	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,4|C<3>,4|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	91.3538	0.243	2	92.7705	1.494	10	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	90.2218	1.351	3	91.7659	2.287	13	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|N<2>,1|O<1>,3|C<3>,3|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	89.2355	0.000	1	91.7659	2.287	13	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,4|C<3>,4|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	92.3086	0.615	7	91.7659	2.287	13	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<2>,2|O<1>,3|C<3>,3|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	93.0946	0.000	1	91.7659	2.287	13	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){2|Cl<1>,1|N<2>,1|O<1>,2|H<1>,3|C<3>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	93.8004	0.000	1	91.7659	2.287	13	92.1980	2.191	25	93.0245	3.207	46	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6]N[5]H)(C[5]C[5]HH)	C[5](C[6]C[6]N[6])(N[5]C[5]H)(S[5]C[5])(H)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[6]N[5]H)(C[5]C[5]HH){1|C<3>,1|N<3>,3|H<1>}	C[5](C[6]C[6]N[6])(N[5]C[5]H)(S[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	92.3939	0.000	1	92.3939	0.000	1	92.3939	0.000	1	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|Br<1>,3|C<3>,4|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	90.0241	0.000	1	89.6614	0.319	10	90.1417	1.557	12	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|N<3>,3|C<3>,4|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	90.2653	0.000	1	89.6614	0.319	10	90.1417	1.557	12	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<2>,3|C<3>,4|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	89.1895	0.731	3	89.6614	0.319	10	90.1417	1.557	12	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){2|Cl<1>,3|C<3>,3|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	89.3410	0.000	1	89.6614	0.319	10	90.1417	1.557	12	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){3|C<3>,5|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<3>}	89.8537	0.359	4	89.6614	0.319	10	90.1417	1.557	12	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H){2|Cl<1>,3|C<3>,3|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	92.0868	0.000	1	92.0868	0.000	1	90.1417	1.557	12	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H){2|C<3>,6|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	93.0000	0.000	1	93.0000	0.000	1	90.1417	1.557	12	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:S[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]S[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(S[5]C[5]O)(S[5]C[5])(H)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[6a]S[5]H)(C[5]C[5]HH){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(S[5]C[5]O)(S[5]C[5])(H){2|C<3>,6|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|O<1>}	97.3263	0.000	1	97.3263	0.000	1	97.3263	0.000	1	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,2|C<4>,4|C<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|C<3>,2|H<1>,3|C<4>}	94.8925	0.000	1	91.3171	6.516	8	91.4292	5.814	9	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){2|C<3>,3|C<4>,6|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	91.2338	2.160	6	91.3171	6.516	8	91.4292	5.814	9	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){2|C<4>,4|C<3>,5|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{2|C<3>,2|C<4>,2|H<1>}	88.2422	0.000	1	91.3171	6.516	8	91.4292	5.814	9	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,4|C<3>}	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|H<1>,1|O<2>,3|C<3>}	92.3258	0.000	1	92.3258	0.000	1	91.4292	5.814	9	91.0558	5.274	23	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:1:	4:2:4:4:	C[5]-4:C[5]-4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:C-4:C-4:	S[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(S[5]C[5])(H)	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2	S[5](C[5]C[6a]N[5]H)(C[5]C[5]CC){1|N<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(S[5]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<3>,2|H<1>}	93.9110	0.000	1	93.9110	0.000	1	93.9110	0.000	1	93.9110	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:3:	3:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:C[5]-3:S[5]-2:C-3:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]N)(S[5]C[5])(COO)	C[5](C[5]C[5]H)(S[5]C[5])(H)2	S[5](C[5]C[6a]C[5]C)(C[5]C[5]HH){1|H<1>,1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]N)(S[5]C[5])(COO){2|C<3>,5|H<1>}	C[5](C[5]C[5]H)(S[5]C[5])(H)2{1|N<3>,2|C<3>}	95.6986	0.000	1	95.6986	0.000	1	95.6986	0.000	1	95.6986	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:2:4:	3:2:4:4:	C[5]-4:C[5]-4:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C[5]-3:S[5]-2:C-4:C-4:	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]H)(S[5]C[5])(CCCH)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|H<1>,1|N<2>,1|O<1>,1|S<2>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5]H)(S[5]C[5])(CCCH){1|O<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2{1|C<3>,1|C<4>,1|H<1>}	95.3258	0.000	1	95.3258	0.000	1	95.3258	0.000	1	95.3258	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:3:4:2:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]2C[5])(C[5]C[5]HH)	C[5](C[6a]C[6a]2)2(C[5]C[5]CH)(S[5]C[5])	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]2C[5])(C[5]C[5]HH){1|C<4>,2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]CH)(S[5]C[5]){1|C<4>,4|C<3>,7|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{1|H<1>,3|C<3>}	89.9984	0.000	1	89.9984	0.000	1	89.9984	0.000	1	89.9984	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(S[5]C[5])(H)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(S[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{1|C<2>,1|H<1>,2|C<3>}	93.6875	0.000	1	93.6875	0.000	1	94.1415	0.512	3	94.1461	0.730	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(H)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{2|C<3>,2|H<1>}	93.7704	0.000	1	93.7704	0.000	1	94.1415	0.512	3	94.1461	0.730	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(H)	C[5](C[5]C[5]HO)(S[5]C[5])(H)2	S[5](C[5]C[6a]C[5]H)(C[5]C[5]HH){1|O<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(H){1|O<2>,2|C<3>,5|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5])(H)2{2|C<3>,2|H<1>}	94.9665	0.000	1	94.9665	0.000	1	94.1415	0.512	3	94.1461	0.730	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5,6]-3:C[5]-4:S[5]-2:H-1:	C[5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[5,6]C[5]H)(C[5]C[5,6]HH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]N[5]H)(S[5]C[5])(H)	C[5](C[5,6]C[5,6]N[5,6]H)(S[5]C[5])(H)2	S[5](C[5]N[5,6]C[5]H)(C[5]C[5,6]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]N[5]H)(S[5]C[5])(H){1|C<3>,1|O<1>,1|S<2>,2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]N[5,6]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>}	93.0825	0.444	2	93.0825	0.198	2	93.0825	0.198	2	94.1461	0.730	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[6a]C[5]H)(C[5]C[5]HH)	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(H)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	S[5](C[5]N[6a]C[5]H)(C[5]C[5]HH){1|C<4>,1|H<1>,2|C<3>,2|F<1>}	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{1|H<1>,1|N<3>,2|F<1>}	94.9887	0.000	2	94.9887	0.000	2	94.8598	0.050	3	94.1461	0.730	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[6a]C[5]H)(C[5]C[5]HH)	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(H)	C[5](C[5]C[5]HO)(S[5]C[5])(H)2	S[5](C[5]N[6a]C[5]H)(C[5]C[5]HH){1|H<1>,1|O<2>,2|C<3>,2|F<1>}	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5])(H)2{1|H<1>,1|N<3>,2|F<1>}	94.6021	0.000	1	94.6021	0.000	1	94.8598	0.050	3	94.1461	0.730	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H)	C[5](C[5]C[5]CH)(S[5]C[5])(CCHH)(H)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]CH){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	C[5](C[5]C[5]CH)(S[5]C[5])(CCHH)(H){1|C<3>,3|H<1>}	95.3666	0.000	1	95.3666	0.000	1	95.3666	0.000	1	95.1665	0.052	3	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:4:1:	C[5]-4:C[5]-4:	N[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:C-4:H-1:	S[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)	C[5](N[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H)	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H)	S[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>}	C[5](N[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	95.2154	0.000	1	95.2154	0.000	1	95.0665	0.044	2	95.1665	0.052	3	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:1:	4:2:4:1:	C[5]-4:C[5]-4:	N[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:C-4:H-1:	S[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)	C[5](N[6a]C[6a]2)(C[5]C[5]HO)(S[5]C[5])(H)	C[5](C[5]C[5]CO)(S[5]C[5])(CHHO)(H)	S[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|C<2>,1|H<1>,2|C<3>,2|O<2>}	C[5](N[6a]C[6a]2)(C[5]C[5]HO)(S[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(S[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	94.9176	0.000	1	94.9176	0.000	1	95.0665	0.044	2	95.1665	0.052	3	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:4:	4:2:1:1:	C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:S[5]-2:C-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CF3)	C[5](C[5]C[5]HO)(S[5]C[5])(H)2	S[5](C[5]C[6a]C[5]C)(C[5]C[5]HH){1|O<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CF3){1|O<2>,2|C<3>,5|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5])(H)2{1|C<4>,1|H<1>,2|C<3>}	95.6358	0.000	1	95.6358	0.000	1	95.6358	0.000	1	95.5074	0.033	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	3:4:2:4:	4:2:1:1:	C[5]-4:C[5]-4:	N[6a]-3:C[5]-4:S[5]-2:C-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]N[6a]C[5]C)(C[5]C[5]HH)	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(CHHO)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	S[5](C[5]N[6a]C[5]C)(C[5]C[5]HH){2|C<3>,2|F<1>,2|H<1>}	C[5](N[6a]C[6a]2)(C[5]C[5]FF)(S[5]C[5])(CHHO){1|C<3>,1|N<2>,1|O<1>,5|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|C<4>,1|N<3>,2|F<1>}	95.3789	0.000	1	95.3789	0.000	1	95.3789	0.000	1	95.5074	0.033	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	2:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	O[5]-2:S[5]-2:C-4:H-1:	S[5](C[5]C[5]HH)(C[5]O[5]CH)	C[5](C[5]N[6]O[5]H)(S[5]C[5])(H)2	C[5](O[5]C[5])(S[5]C[5])(CHHO)(H)	S[5](C[5]C[5]HH)(C[5]O[5]CH){1|H<1>,1|N<3>}	C[5](C[5]N[6]O[5]H)(S[5]C[5])(H)2{1|C<4>,1|H<1>,2|C<3>}	C[5](O[5]C[5])(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	87.6568	1.282	25	87.6568	1.643	25	88.0557	2.412	38	88.8207	8.202	42	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	2:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	O[5]-2:S[5]-2:C-4:H-1:	S[5](C[5]C[5]HH)(C[5]O[5]CH)	C[5](C[5]N[6a]O[5]H)(S[5]C[5])(H)2	C[5](O[5]C[5])(S[5]C[5])(CHHO)(H)	S[5](C[5]C[5]HH)(C[5]O[5]CH){1|H<1>,1|N<3>}	C[5](C[5]N[6a]O[5]H)(S[5]C[5])(H)2{1|C<4>,1|H<1>,2|C<3>}	C[5](O[5]C[5])(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	88.8227	1.784	13	88.8227	3.182	13	88.0557	2.412	38	88.8207	8.202	42	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	2:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-4:H-1:	S[5](C[5]C[5]HH)(C[5]S[5]CH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CN[5]HH)(H)	S[5](C[5]C[5]HH)(C[5]S[5]CH){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<4>,1|H<1>}	C[5](S[5]C[5])2(CN[5]HH)(H){4|H<1>}	96.0887	2.121	4	96.0887	4.499	4	96.0887	4.499	4	88.8207	8.202	42	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]C[5,5]N[5,5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]C[5,5]N[5,5]H)(S[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,3|C<4>,3|H<1>}	94.1963	0.141	3	94.1963	0.020	3	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]C[5,6]N[5,5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]C[5,6]N[5,5]H)(S[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	89.5474	5.466	2	91.5758	10.940	5	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]C[5,6]N[5,5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]C[5,6]N[5,5]H)(S[5]C[5])(H)2{1|N<3>,2|H<1>,3|C<4>}	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	92.9281	0.292	3	91.5758	10.940	5	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]C[5,6]N[5,5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]C[5,6]N[5,5]H)(S[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,2|C<4>,4|H<1>}	91.6744	1.162	2	91.6744	1.350	2	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|C<4>,2|C<3>,2|H<1>}	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{3|H<1>,4|C<3>}	93.2361	0.000	1	91.8389	5.229	30	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	91.7881	2.399	27	91.8389	5.229	30	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|N<3>,2|C<4>,3|H<1>}	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	91.9911	0.000	1	91.8389	5.229	30	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{2|C<4>,4|H<1>}	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{3|C<4>,4|H<1>}	91.6612	0.000	1	91.8389	5.229	30	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|C<3>,2|C<4>,3|H<1>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,3|C<4>,3|H<1>}	92.2770	0.000	1	92.5837	0.188	2	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|N<3>,2|C<4>,3|H<1>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,2|C<4>,4|H<1>}	92.8904	0.000	1	92.5837	0.188	2	92.0036	5.220	42	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5,6]-4:S[5]-2:H-1:H-1:	N[5,6]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)	C[5](C[5,6]N[5,6]C[6]H)(S[5]C[5])(H)2	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(H)2	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH){1|H<1>,2|C<3>}	C[5](C[5,6]N[5,6]C[6]H)(S[5]C[5])(H)2{1|C<3>,1|N<3>,1|O<1>,2|H<1>}	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	93.0837	0.632	5	93.0837	0.399	5	93.0837	0.399	5	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]HH)	C[5](C[5]C[5]N[5]H)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]N[5]HH){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	89.7723	1.290	2	89.7723	1.665	2	89.7858	2.650	5	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]HH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]N[5]HH){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	92.2354	0.000	1	89.7948	4.468	3	89.7858	2.650	5	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]HH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]N[5]HH){1|H<1>,2|C<3>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<3>,3|H<1>}	88.5746	0.037	2	89.7948	4.468	3	89.7858	2.650	5	91.8942	5.020	52	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:3:3:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-3:S[5]-2:C-3:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]CC)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO)	S[5](C[5]C[5]HH)(C[5]S[5]CC){1|O<1>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|O<1>,2|C<3>}	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(CNO){4|H<1>}	95.7401	2.729	3	95.7401	7.446	3	96.2425	4.208	5	96.2425	4.208	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:3:3:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-3:S[5]-2:C-3:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]CC)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO)	S[5](C[5]C[5]HH)(C[5]S[5]CC){1|O<1>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|O<1>,2|C<3>}	C[5](S[5]C[5]O)(S[5]C[5])(CCO)(COO){4|H<1>}	96.9960	0.221	2	96.9960	0.049	2	96.2425	4.208	5	96.2425	4.208	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:4:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:S[5]-2:C-4:H-1:	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CH3)(H)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){1|H<1>,2|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CH3)(H){1|C<3>,1|N<3>,1|S<1>,3|H<1>}	94.2000	0.000	1	94.2000	0.000	1	94.2000	0.000	1	92.4038	0.655	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:4:1:	C[5]-4:C[5]-4:	C[5,6]-4:S[5]-2:H-1:H-1:	N[5,6]-3:S[5]-2:C-4:H-1:	S[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)	C[5](C[5,6]N[5,6]C[6]H)(S[5]C[5])(H)2	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CC3)(H)	S[5](C[5]C[5,6]HH)(C[5]N[5,6]CH){1|H<1>,2|C<3>}	C[5](C[5,6]N[5,6]C[6]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CC3)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	92.5686	0.000	1	92.5686	0.000	1	92.5686	0.000	1	92.4038	0.655	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-4:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|H<1>,2|C<3>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H){1|C<3>,3|H<1>}	92.0957	0.412	5	92.0957	0.170	5	92.0770	0.138	6	92.4038	0.655	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-4:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|H<1>,2|C<3>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H){1|C<3>,3|H<1>}	91.9835	0.000	1	91.9835	0.000	1	92.0770	0.138	6	92.4038	0.655	8	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:3:2:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-3:S[5]-2:H-1:	S[5](C[5]C[6a]N[5]H)(C[5]C[5,5]HH)	C[5](C[5,5]C[5,5]C[5]N[5])(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5])(H)	S[5](C[5]C[6a]N[5]H)(C[5]C[5,5]HH){1|C<4>,4|C<3>}	C[5](C[5,5]C[5,5]C[5]N[5])(S[5]C[5])(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	88.8170	0.000	1	88.8170	0.000	1	88.8170	0.000	1	88.8170	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:4:2:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:C-4:S[5]-2:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H){4|H<1>}	93.7720	0.000	1	93.7720	0.000	1	93.0534	1.033	2	93.0534	1.033	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	3:4:2:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:C-4:S[5]-2:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|H<1>,1|S<4>}	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H){4|H<1>}	92.3348	0.000	1	92.3348	0.000	1	93.0534	1.033	2	93.0534	1.033	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[3x5,6]-4:S[5]-2:H-1:H-1:	C[5,5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(H)2	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(S[5]C[5])(H)2	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH){1|Br<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(H)2{1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Br)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	94.5775	0.000	1	94.5775	0.000	1	94.5957	0.001	2	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[3x5,6]-4:S[5]-2:H-1:H-1:	C[5,5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(H)2	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(S[5]C[5])(H)2	S[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]HH){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(H)2{1|Cl<1>,1|C<3>,2|C<4>,3|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6]Cl)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	94.6138	0.000	1	94.6138	0.000	1	94.5957	0.001	2	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)2	C[5](C[5,5]C[5,5]C[5]H)(S[5]C[5])(H)2	C[5](C[5,5]C[5,5]N[5]C)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5,5]C[5,5]C[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5](C[5,5]C[5,5]N[5]C)(S[5]C[5])(H)2{2|C<4>,4|H<1>}	90.1811	0.000	1	90.1811	0.000	1	93.2479	7.352	3	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)2	C[5](C[5,5]C[5,5]O[5]C)(S[5]C[5])(H)2	C[5](C[5,5]C[5,5]O[5]C)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)2{2|C<4>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]C)(S[5]C[5])(H)2{1|C<4>,1|O<2>,1|S<3>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]C)(S[5]C[5])(H)2{1|C<4>,1|O<2>,1|S<3>,2|H<1>}	94.7812	0.772	2	94.7812	0.597	2	93.2479	7.352	3	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]HH)(C[5]C[5]HH)	C[5](C[5,5]C[3,5]C[5]2)(S[5]C[5])(H)2	C[5](C[5]C[5,5]HH)(S[5]C[5])(H)2	S[5](C[5]C[5,5]HH)(C[5]C[5]HH){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5]C[3,5]C[5]2)(S[5]C[5])(H)2{1|O<1>,3|C<4>,5|H<1>}	C[5](C[5]C[5,5]HH)(S[5]C[5])(H)2{1|C<3>,1|C<4>,2|H<1>}	94.1369	0.000	1	94.1369	0.000	1	94.1369	0.000	1	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,6]-4:S[5]-2:H-1:H-1:	C[5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,6]HH)2	C[5](C[5,6]C[5,6]C[6a]O[6])(S[5]C[5])(H)2	C[5](C[5,6]C[5a,6]C[5,6]H)(S[5]C[5])(H)2	S[5](C[5]C[5,6]HH)2{1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,6]C[5,6]C[6a]O[6])(S[5]C[5])(H)2{1|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6]C[5a,6]C[5,6]H)(S[5]C[5])(H)2{1|O<2>,2|H<1>,3|C<3>}	94.0076	0.000	1	94.0076	0.000	1	94.0525	0.004	2	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,6]-4:S[5]-2:H-1:H-1:	C[5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,6]HH)2	C[5](C[5,6]C[5,6]O[6]H)(S[5]C[5])(H)2	C[5](C[5,6]C[5,6]O[6]H)(S[5]C[5])(H)2	S[5](C[5]C[5,6]HH)2{2|H<1>,2|O<2>}	C[5](C[5,6]C[5,6]O[6]H)(S[5]C[5])(H)2{1|C<3>,1|O<2>,3|H<1>}	C[5](C[5,6]C[5,6]O[6]H)(S[5]C[5])(H)2{1|C<3>,1|O<2>,3|H<1>}	94.0974	0.000	1	94.0974	0.000	1	94.0525	0.004	2	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)2	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]CN)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)2{1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CN)(S[5]C[5])(H)2{4|H<1>}	97.6247	0.000	1	97.6247	0.000	1	94.3390	2.712	9	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)2	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{4|H<1>}	93.8787	1.764	4	93.8787	3.111	4	94.3390	2.712	9	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)2	C[5](C[5]C[5]HN)(S[5]C[5])(H)2	C[5](C[5]C[5]HN)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)2{2|H<1>,2|N<3>}	C[5](C[5]C[5]HN)(S[5]C[5])(H)2{1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(S[5]C[5])(H)2{1|N<3>,3|H<1>}	93.9685	0.055	2	93.9685	0.003	2	94.3390	2.712	9	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)2	C[5](C[5]C[5a]C[5]H)(S[5]C[5])(H)2	C[5](C[5]C[6a]C[5]O)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)2{1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5a]C[5]H)(S[5]C[5])(H)2{1|O<2>,2|H<1>,3|C<3>}	C[5](C[5]C[6a]C[5]O)(S[5]C[5])(H)2{3|C<3>,3|H<1>}	93.9872	0.442	2	93.9872	0.195	2	94.3390	2.712	9	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:1:1:	C[5]-4:C[5]-4:	N[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]HH)	C[5](N[5]C[5]HH)(S[5]C[5])(H)2	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[5]HH)(C[5]N[5]HH){1|C<3>,3|H<1>}	C[5](N[5]C[5]HH)(S[5]C[5])(H)2{1|C<3>,3|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{4|H<1>}	88.6316	0.000	1	88.6316	0.000	1	88.6316	0.000	1	93.8255	4.008	18	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:3:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-4:S[5]-2:C-3:H-1:	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]NiH)(S[5]C[5])(COO)(H)	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|Ni<6>,1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|Ni<6>,1|C<3>,2|H<1>}	C[5](N[5]C[5]NiH)(S[5]C[5])(COO)(H){1|C<3>,3|H<1>}	92.2512	0.000	1	92.2512	0.000	1	92.2512	0.000	1	92.2512	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	C[5,5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>}	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>}	88.9447	0.000	1	89.3996	0.414	2	89.3996	0.414	2	92.4412	8.180	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:H-1:H-1:	C[5,5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>}	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>}	89.8544	0.000	1	89.3996	0.414	2	89.3996	0.414	2	92.4412	8.180	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HN)(S[5]C[5])(H)2	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H)	S[5](C[5]C[5]CH)(C[5]C[5]HH){1|H<1>,1|N<3>,2|F<1>}	C[5](C[5]C[5]HN)(S[5]C[5])(H)2{1|C<4>,1|H<1>,2|F<1>}	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	94.6915	0.000	1	94.6915	0.000	1	94.4690	0.734	3	92.4412	8.180	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HO)(S[5]C[5])(H)2	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H)	S[5](C[5]C[5]CH)(C[5]C[5]HH){1|H<1>,1|O<2>,2|F<1>}	C[5](C[5]C[5]HO)(S[5]C[5])(H)2{1|C<4>,1|H<1>,2|F<1>}	C[5](C[5]C[5]FF)(S[5]C[5])(CHHO)(H){1|O<2>,3|H<1>}	93.5232	0.000	1	93.5232	0.000	1	94.4690	0.734	3	92.4412	8.180	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:1:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HO)(S[5]C[5])(H)2	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H)	S[5](C[5]C[5]CH)(C[5]C[5]HH){1|N<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5])(H)2{1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H){1|O<2>,3|H<1>}	95.1924	0.000	1	95.1924	0.000	1	94.4690	0.734	3	92.4412	8.180	5	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:O[5]-2:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]O[5]H)(C[5]C[5]HH)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(S[5]C[5])(H)	C[5](C[5]O[5]O)(S[5]C[5])(H)2	S[5](C[5]C[5]O[5]H)(C[5]C[5]HH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]O[5]H)(O[5]C[5])(S[5]C[5])(H){1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C[5](C[5]O[5]O)(S[5]C[5])(H)2{1|C<4>,1|H<1>}	89.9828	0.000	1	89.9828	0.000	1	89.9828	0.000	1	89.9828	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:2:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:O-2:H-1:	C[5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HO)	C[5](C[5]C[5]HO)(S[5]C[5])(OC)(H)	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H)	S[5](C[5]C[5]CH)(C[5]C[5]HO){2|H<1>,2|O<2>}	C[5](C[5]C[5]HO)(S[5]C[5])(OC)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(S[5]C[5])(CHHO)(H){2|H<1>,2|O<2>}	94.8267	0.000	1	94.8267	0.000	1	94.8267	0.000	1	94.8267	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:2:3:	4:2:1:1:	C[5]-4:C[5]-4:	C[6]-4:S[5]-2:S[5]-2:C-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6]S[5]C)(C[5]C[5]HH)	C[5](C[6]C[6]2H)(S[5]C[5])2(COO)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[6]S[5]C)(C[5]C[5]HH){2|C<4>,3|H<1>}	C[5](C[6]C[6]2H)(S[5]C[5])2(COO){1|C<3>,2|C<4>,7|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>,1|C<4>}	97.0076	1.246	2	97.0076	1.553	2	97.0076	1.553	2	97.0076	1.553	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:2:4:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:S[5]-2:C-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]S[5]C)(C[5]C[5]HH)	C[5](C[5]S[5]2C)(S[5]C[5])2(CH3)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[5]S[5]C)(C[5]C[5]HH){1|C<4>,2|H<1>,2|S<2>}	C[5](C[5]S[5]2C)(S[5]C[5])2(CH3){2|C<4>,4|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{2|C<4>}	97.6677	0.932	4	97.6677	0.868	4	97.6677	0.868	4	97.6677	0.868	4	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:3:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:C-3:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]CH)(C[5]C[5]HH)	C[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5])(COO)(H)	C[5](C[5]C[5,5]HO)(S[5]C[5])(H)2	S[5](C[5]C[5,5]CH)(C[5]C[5]HH){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(S[5]C[5])(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5](C[5]C[5,5]HO)(S[5]C[5])(H)2{1|H<1>,3|C<3>}	93.3743	0.000	1	93.3743	0.000	1	93.3743	0.000	1	93.3743	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:3:1:	4:2:3:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:C-3:H-1:	C[5,5]-4:S[5]-2:C-3:H-1:	S[5](C[5]C[5,5]CH)2	C[5](C[5,5]C[5,6a]C[5,5]O)(S[5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(S[5]C[5])(COO)(H)	S[5](C[5]C[5,5]CH)2{2|C<3>,2|O<2>}	C[5](C[5,5]C[5,6a]C[5,5]O)(S[5]C[5])(COO)(H){1|H<1>,1|O<2>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]O)(S[5]C[5])(COO)(H){1|H<1>,1|O<2>,4|C<3>}	91.6948	0.000	1	91.6948	0.000	1	91.6948	0.000	1	91.6948	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[3x5,6]-4:S[5]-2:C-4:H-1:	C[5,5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]HH)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(CHHN)(H)	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5])(H)2	S[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(S[5]C[5])(CHHN)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(S[5]C[5])(H)2{1|C<3>,1|O<2>,2|C<4>,3|H<1>}	94.7310	0.000	1	94.7310	0.000	1	94.7310	0.000	1	91.2737	6.346	9	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,5]-4:S[5]-2:C-4:H-1:	C[5,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2	S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>}	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>}	89.9117	1.820	6	89.9117	3.313	6	89.9117	3.313	6	91.2737	6.346	9	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,6]-4:S[5]-2:C-4:H-1:	C[5,6]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)	C[5](C[5,6]C[5,6]C[6]Cr)(S[5]C[5])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]Cr)(S[5]C[5])(H)2	S[5](C[5]C[5,6]CH)(C[5]C[5,6]HH){1|Cr<9>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]Cr)(S[5]C[5])(CH3)(H){2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]Cr)(S[5]C[5])(H)2{2|H<1>,3|C<4>}	93.6997	0.000	1	93.6997	0.000	1	93.6997	0.000	1	91.2737	6.346	9	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:4:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HH)(S[5]C[5])(CN[5]2H)(H)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH){4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(CN[5]2H)(H){4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	93.5625	0.000	1	93.5625	0.000	1	93.5625	0.000	1	91.2737	6.346	9	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[4,5,5]-4:S[5]-2:C-4:H-1:	C[4,5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[4,5,5]CH)(C[5]C[4,5]CH)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(S[5]C[5])(CH3)(H)	C[5](C[4,5]C[4,5,5]C[4,5]H)(S[5]C[5])(CH3)(H)	S[5](C[5]C[4,5,5]CH)(C[5]C[4,5]CH){1|C<3>,1|H<1>,2|C<4>}	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(S[5]C[5])(CH3)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[4,5]C[4,5,5]C[4,5]H)(S[5]C[5])(CH3)(H){1|C<3>,2|H<1>,3|C<4>}	91.9476	0.000	1	91.9476	0.000	1	91.9476	0.000	1	92.0199	0.010	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:	C[4,5]-4:S[5]-2:C-4:H-1:	C[4,5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[4,5]CH)2	C[5](C[4,5]C[4,5]2C)(S[5]C[5])(CH3)(H)	C[5](C[4,5]C[4,5]2H)(S[5]C[5])(CH3)(H)	S[5](C[5]C[4,5]CH)2{1|C<3>,1|H<1>,2|C<4>}	C[5](C[4,5]C[4,5]2C)(S[5]C[5])(CH3)(H){1|C<3>,2|C<4>,3|H<1>}	C[5](C[4,5]C[4,5]2H)(S[5]C[5])(CH3)(H){1|C<3>,2|H<1>,3|C<4>}	92.0923	0.000	1	92.0923	0.000	1	92.0923	0.000	1	92.0199	0.010	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:2:4:4:	4:2:4:1:	C[5]-4:C[5]-4:	C[5]-4:S[5]-2:C-4:C-4:	N[5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[5]CC)(C[5]N[5]CH)	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2	C[5](N[5]C[5]ReC)(S[5]C[5])(CCCS)(H)	S[5](C[5]C[5]CC)(C[5]N[5]CH){1|Re<5>,1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2{1|Re<5>,1|H<1>,2|C<4>}	C[5](N[5]C[5]ReC)(S[5]C[5])(CCCS)(H){2|C<4>,2|H<1>}	95.4761	0.000	1	95.4761	0.000	1	95.4761	0.000	1	95.4761	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:3:2:1:	3:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:N[5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:H-1:	S[5](C[5]C[5]N[5]H)(C[5]C[5]HH)	C[5](C[5]C[5,5]O[5]H)(N[5]C[5]2)(S[5]C[5])(H)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	S[5](C[5]C[5]N[5]H)(C[5]C[5]HH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]O[5]H)(N[5]C[5]2)(S[5]C[5])(H){1|O<1>,1|O<2>,4|C<4>,4|H<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,2|C<4>}	91.0803	0.000	1	91.0803	0.000	1	91.0803	0.000	1	91.0803	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[3,5]-4:C[5a]-3:S[5]-2:H-1:	C[3,5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[3,5]C[5a]H)(C[5]C[3,5]HH)	C[5](C[3,5]C[3,5]C[3]C)(C[5a]C[5a]O[5a])(S[5]C[5])(H)	C[5](C[3,5]C[3,5]C[3]H)(S[5]C[5])(H)2	S[5](C[5]C[3,5]C[5a]H)(C[5]C[3,5]HH){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]C)(C[5a]C[5a]O[5a])(S[5]C[5])(H){1|N<3>,2|C<3>,5|H<1>}	C[5](C[3,5]C[3,5]C[3]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	94.0927	0.000	1	94.0927	0.000	1	94.0927	0.000	1	93.4346	2.352	7	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5,6]-4:C[6a]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH)	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5]C[5,6]HO)(S[5]C[5])(H)2	S[5](C[5]C[5,6]C[6a]H)(C[5]C[5]HH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(S[5]C[5])(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,7|H<1>}	C[5](C[5]C[5,6]HO)(S[5]C[5])(H)2{1|C<4>,1|H<1>,2|C<3>}	93.8628	1.816	4	93.8628	3.299	4	93.8628	3.299	4	93.4346	2.352	7	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]N[5]H)(C[5]C[5]HH)	C[5](C[5]N[5]S[5]H)(N[5]C[5]H)(S[5]C[5])(H)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[5]N[5]H)(C[5]C[5]HH){1|N<3>,1|S<2>,4|H<1>}	C[5](C[5]N[5]S[5]H)(N[5]C[5]H)(S[5]C[5])(H){2|C<4>,5|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,2|H<1>}	92.5938	0.000	1	92.5938	0.000	1	92.5938	0.000	1	93.4346	2.352	7	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:3:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[6]-4:N[5]-3:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[6]N[5]H)(C[5]C[5]HH)	C[5](C[6]C[6,6]O[6]H)(N[5]C[5]C)(S[5]C[5])(H)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	S[5](C[5]C[6]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5](C[6]C[6,6]O[6]H)(N[5]C[5]C)(S[5]C[5])(H){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	91.9044	0.000	1	91.9044	0.000	1	91.9044	0.000	1	93.4346	2.352	7	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:3:2:2:	4:2:4:1:	C[5]-4:C[5]-4:	C[4,5]-4:C[6a]-3:S[5]-2:O-2:	C[4,5]-4:S[5]-2:C-4:H-1:	S[5](C[5]C[4,5]C[6a]O)(C[5]C[4,5]CH)	C[5](C[4,5]C[4,5]C[4]C)(C[6a]C[6a]2)(S[5]C[5])(OH)	C[5](C[4,5]C[4,5]C[6a]O[4])(S[5]C[5])(CH3)(H)	S[5](C[5]C[4,5]C[6a]O)(C[5]C[4,5]CH){1|C<4>,1|O<2>,4|C<3>}	C[5](C[4,5]C[4,5]C[4]C)(C[6a]C[6a]2)(S[5]C[5])(OH){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[5](C[4,5]C[4,5]C[6a]O[4])(S[5]C[5])(CH3)(H){1|C<4>,1|O<2>,4|C<3>}	93.1049	0.000	1	93.1049	0.000	1	93.1049	0.000	1	93.1049	0.000	1	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:3:3:2:	3:2:3:3:	C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:C-3:	S[5](C[5]C[6a]2C[5])(C[5]N[5]CC)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)2(S[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2	S[5](C[5]C[6a]2C[5])(C[5]N[5]CC){1|H<1>,6|C<3>}	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)2(S[5]C[5]){4|H<1>,9|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2{1|H<1>,5|C<3>}	89.4142	0.484	2	89.4142	0.234	2	89.4142	0.234	2	89.4142	0.234	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:C-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HH)(CC[6a]2F)(S[5]C[5])(H)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH){4|H<1>}	C[5](C[5]C[5]HH)(CC[6a]2F)(S[5]C[5])(H){4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	94.3904	0.000	1	94.3904	0.000	1	94.3323	0.007	2	94.3323	0.007	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	5:SP3_SP3_SP3	S[5]	C[5]	C[5]	4:4:	4:4:2:1:	4:2:1:1:	C[5]-4:C[5]-4:	C[5]-4:C-4:S[5]-2:H-1:	C[5]-4:S[5]-2:H-1:H-1:	S[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HH)(CC[6a]2O)(S[5]C[5])(H)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	S[5](C[5]C[5]CH)(C[5]C[5]HH){4|H<1>}	C[5](C[5]C[5]HH)(CC[6a]2O)(S[5]C[5])(H){4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	94.2741	0.000	1	94.2741	0.000	1	94.3323	0.007	2	94.3323	0.007	2	92.2633	8.804	292	92.1721	18.026	428
891	474	474	6:SP3_SP3_SP3	S[5,6]	C[5,5,6,6]	C[5,6,6]	4:4:	3:4:2:3:	4:2:3:1:	C[5,5,6,6]-4:C[5,6,6]-4:	N[5,6,6]-3:C[5,5]-4:S[5,6]-2:C[6]-3:	C[5,5,6,6]-4:S[5,6]-2:C[6]-3:H-1:	S[5,6](C[5,5,6,6]N[5,6,6]C[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O)	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(S[5,6]C[5,5,6,6])(C[6]C[6]H)(H)	S[5,6](C[5,5,6,6]N[5,6,6]C[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6]H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[5,6,6](C[5,5,6,6]C[5,6,6]C[5,5]O)(S[5,6]C[5,5,6,6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	89.4208	0.000	1	89.4208	0.000	1	89.4208	0.000	1	89.4208	0.000	1	89.4208	0.000	1	90.7613	2.897	23
891	474	474	6:SP3_SP3_SP3	S[5,6]	C[5,5,6]	C[5,6]	4:4:	3:2:2:3:	4:2:3:3:	C[5,5,6]-4:C[5,6]-4:	C[5,6]-3:S[5,5]-2:S[5,6]-2:C[6a]-3:	C[3x5,6]-4:S[5,6]-2:C[6a]-3:C-3:	S[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[3x5,6]C[6a]C)	C[5,5,6](C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(S[5,6]C[5,6])(C[6a]C[6a]2)	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O)	S[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[3x5,6]C[6a]C){1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C[5,5,6](C[5,6]N[5,5,6]O)(S[5,5]C[3x5,6])(S[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(CN[5]O){2|C<4>,2|H<1>,4|C<3>}	94.4053	0.392	3	94.4053	0.154	3	94.4053	0.154	3	94.4053	0.154	3	90.7439	2.750	20	90.7613	2.897	23
891	474	474	6:SP3_SP3_SP3	S[5,6]	C[5,5,6]	C[5,6]	4:4:	3:4:2:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:	N[5,5]-3:C[5,6]-4:S[5,6]-2:H-1:	C[5,5,6]-4:S[5,6]-2:H-1:H-1:	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)	C[5,5,6](N[5,5]C[5,5,6]C[6a])(C[5,6]S[5,6]HH)(S[5,6]C[5,6])(H)	C[5,6](C[5,5,6]N[5,5]S[5,6]H)(S[5,6]C[5,5,6])(H)2	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH){1|C<3>,1|S<2>,3|H<1>}	C[5,5,6](N[5,5]C[5,5,6]C[6a])(C[5,6]S[5,6]HH)(S[5,6]C[5,6])(H){2|C<3>,3|H<1>}	C[5,6](C[5,5,6]N[5,5]S[5,6]H)(S[5,6]C[5,5,6])(H)2{1|C<3>,1|C<4>,1|H<1>}	90.1958	0.368	16	90.1958	0.135	16	90.1958	0.135	16	90.1958	0.135	16	90.7439	2.750	20	90.7613	2.897	23
891	474	474	6:SP3_SP3_SP3	S[5,6]	C[5,5,6]	C[5,6]	4:4:	4:2:2:1:	4:2:1:1:	C[5,5,6]-4:C[5,6]-4:	C[5,6]-4:O[5,5]-2:S[5,6]-2:H-1:	C[5,5,6]-4:S[5,6]-2:H-1:H-1:	S[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(S[5,6]C[5,6])(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(S[5,6]C[5,5,6])(H)2	S[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH){1|C<4>,1|O<2>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(S[5,6]C[5,6])(H){1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(S[5,6]C[5,5,6])(H)2{1|C<4>,1|O<2>,2|H<1>}	88.5308	0.000	1	88.5308	0.000	1	88.5308	0.000	1	88.5308	0.000	1	90.7439	2.750	20	90.7613	2.897	23
891	474	474	6:SP3_SP3_SP3	S[5,6]	C[5,6,6]	C[5,5,6]	4:4:	4:2:4:2:	4:2:3:1:	C[5,6,6]-4:C[5,5,6]-4:	C[5,5,6]-4:S[5,6]-2:C[6]-4:O[6]-2:	C[5,5]-4:S[5,6]-2:C[5,6]-3:H-1:	S[5,6](C[5,6,6]C[5,5,6]C[6]O[6])(C[5,5,6]C[5,5]C[5,6]H)	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(S[5,6]C[5,5,6])(C[6]O[6]CH)(O[6]C[6])	C[5,5,6](C[5,5]C[5,5,6]HH)(S[5,6]C[5,6,6])(C[5,6]C[5,6]H)(H)	S[5,6](C[5,6,6]C[5,5,6]C[6]O[6])(C[5,5,6]C[5,5]C[5,6]H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,6,6](C[5,5,6]C[5,5]C[5,6]H)(S[5,6]C[5,5,6])(C[6]O[6]CH)(O[6]C[6]){1|C<4>,2|C<3>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(S[5,6]C[5,6,6])(C[5,6]C[5,6]H)(H){1|C<4>,1|O<2>,2|H<1>}	89.5760	0.000	1	89.5760	0.000	1	89.5760	0.000	1	89.5760	0.000	1	89.5760	0.000	1	90.7613	2.897	23
891	474	474	6:SP3_SP3_SP3	S[5,6]	C[5,6]	C[5,5,6]	4:4:	4:2:3:1:	4:3:2:1:	C[5,5,6]-4:C[5,6]-4:	C[3x5,6]-4:S[5,6]-2:C[6a]-3:H-1:	C[5,5,6]-4:C[5,5]-3:S[5,6]-2:H-1:	S[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[3x5,6]C[6a]H)	C[5,6](C[3x5,6]C[3x5,6]C[5,5]C[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(H)	C[5,5,6](C[5,5,6]C[3x5,6]C[5,6a]O)(C[5,5]C[3x5,6]O)(S[5,6]C[5,6])(H)	S[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[3x5,6]C[6a]H){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,6](C[3x5,6]C[3x5,6]C[5,5]C[5])(S[5,6]C[5,5,6])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,5|H<1>}	C[5,5,6](C[5,5,6]C[3x5,6]C[5,6a]O)(C[5,5]C[3x5,6]O)(S[5,6]C[5,6])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	93.6355	0.000	1	93.6355	0.000	1	93.6355	0.000	1	93.6355	0.000	1	93.6355	0.000	1	90.7613	2.897	23
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	3:2:3:1:	4:4:4:2:	C[4,5]-4:C[5]-4:	C[6a]-3:S[5]-2:N[5]-3:H-1:	C[5]-4:C[4]-4:C[4]-4:S[5]-2:	S[5](C[4,5]C[4]2C[5])(C[5]C[6a]N[5]H)	C[5](C[6a]C[6a]2)(S[5]C[4,5])(N[5]C[5]C)(H)	C[4,5](C[5]C[6a]N[5]H)(C[4]C[4]CC)2(S[5]C[5])	S[5](C[4,5]C[4]2C[5])(C[5]C[6a]N[5]H){1|H<1>,3|C<3>,6|C<4>}	C[5](C[6a]C[6a]2)(S[5]C[4,5])(N[5]C[5]C)(H){2|C<4>,3|C<3>,3|H<1>}	C[4,5](C[5]C[6a]N[5]H)(C[4]C[4]CC)2(S[5]C[5]){2|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	93.5954	0.000	1	93.5954	0.000	1	93.5954	0.000	1	93.5954	0.000	1	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:1:1:	4:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:Cl-1:H-1:	C[4,5]-4:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]ClH)	C[5](C[5]C[4,5]CH)(S[5]C[4,5])(Cl)(H)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]Cl2)(S[5]C[5])(H)	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]ClH){2|Cl<1>,2|C<3>,2|H<1>}	C[5](C[5]C[4,5]CH)(S[5]C[4,5])(Cl)(H){1|C<3>,1|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]Cl2)(S[5]C[5])(H){1|Cl<1>,1|C<3>,1|O<1>,2|H<1>}	91.0847	0.000	1	91.0847	0.000	1	91.0847	0.000	1	92.6364	1.187	4	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:1:1:	4:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[4,5]-4:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)	C[5](C[5]C[4,5]CH)(S[5]C[4,5])(H)2	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]Cl2)(S[5]C[5])(H)	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH){2|Cl<1>,2|C<3>,2|H<1>}	C[5](C[5]C[4,5]CH)(S[5]C[4,5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]Cl2)(S[5]C[5])(H){1|C<3>,1|O<1>,3|H<1>}	92.8028	0.000	1	92.8028	0.000	1	93.1536	0.176	3	92.6364	1.187	4	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:1:1:	4:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[4,5]-4:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH)	C[5](C[5]C[4,5]CH)(S[5]C[4,5])(H)2	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(S[5]C[5])(H)	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HH){2|C<3>,4|H<1>}	C[5](C[5]C[4,5]CH)(S[5]C[4,5])(H)2{1|C<3>,1|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]HH)(S[5]C[5])(H){1|C<3>,1|O<1>,3|H<1>}	93.3290	0.408	2	93.3290	0.167	2	93.1536	0.176	3	92.6364	1.187	4	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:1:1:	4:4:4:2:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[4]-4:C[4]-4:C[5]-4:S[5]-2:	S[5](C[4,5]C[4]2C[5])(C[5]C[5]HH)	C[5](C[5]C[5]CH)(S[5]C[4,5])(H)2	C[4,5](C[4]C[4]CC)2(C[5]C[5]CH)(S[5]C[5])	S[5](C[4,5]C[4]2C[5])(C[5]C[5]HH){2|C<3>,2|H<1>,5|C<4>}	C[5](C[5]C[5]CH)(S[5]C[4,5])(H)2{1|C<3>,1|H<1>,2|C<4>}	C[4,5](C[4]C[4]CC)2(C[5]C[5]CH)(S[5]C[5]){1|C<4>,1|O<1>,3|H<1>}	90.7839	0.000	1	90.7839	0.000	1	90.7839	0.000	1	90.7839	0.000	1	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:2:1:	4:3:2:2:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:O-2:H-1:	C[4,5]-4:C[6a]-3:O[4]-2:S[5]-2:	S[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HO)	C[5](C[5]C[4,5]CC)(S[5]C[4,5])(OC)(H)	C[4,5](C[4,5]C[5]O[4]C)(C[6a]C[6a]2)(O[4]O[4])(S[5]C[5])	S[5](C[4,5]C[4,5]C[6a]O[4])(C[5]C[5]HO){1|O<2>,2|C<3>,3|C<4>}	C[5](C[5]C[4,5]CC)(S[5]C[4,5])(OC)(H){1|C<3>,1|C<4>,2|O<2>}	C[4,5](C[4,5]C[5]O[4]C)(C[6a]C[6a]2)(O[4]O[4])(S[5]C[5]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	90.1077	0.000	1	90.1077	0.000	1	90.1077	0.000	1	90.1077	0.000	1	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:2:1:	4:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:O-2:H-1:	C[4,5]-4:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HO)	C[5](C[5]C[4,5]CH)(S[5]C[4,5])(OC)(H)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]Cl2)(S[5]C[5])(H)	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]HO){2|Cl<1>,2|C<3>,2|H<1>}	C[5](C[5]C[4,5]CH)(S[5]C[4,5])(OC)(H){1|C<3>,1|C<4>,2|H<1>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]Cl2)(S[5]C[5])(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	92.6210	1.097	5	92.6210	1.202	5	92.6210	1.202	5	92.6210	1.202	5	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:4:4:	3:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:C-4:C-4:	N[4,5]-3:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3)	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]Br2)(S[5]C[5])(H)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){2|Br<1>,1|H<1>,2|C<3>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3){1|C<3>,1|C<4>,1|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]Br2)(S[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	94.9586	0.000	1	94.9586	0.000	1	94.0975	2.418	5	94.0975	2.418	5	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:4:4:	3:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:C-4:C-4:	N[4,5]-3:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]Br2)(S[5]C[5])(H)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){2|Br<1>,1|H<1>,2|C<3>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]Br2)(S[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	94.6292	0.000	1	94.6292	0.000	1	94.0975	2.418	5	94.0975	2.418	5	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:4:4:	3:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:C-4:C-4:	N[4,5]-3:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]BrH)(S[5]C[5])(H)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){1|Br<1>,2|C<3>,2|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]BrH)(S[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	94.8464	0.000	1	94.8464	0.000	1	94.0975	2.418	5	94.0975	2.418	5	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:4:4:	3:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:C-4:C-4:	N[4,5]-3:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]CH)(S[5]C[5])(H)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]CH)(S[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	91.3247	0.000	1	91.3247	0.000	1	94.0975	2.418	5	94.0975	2.418	5	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:4:4:	3:4:2:1:	C[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:C-4:C-4:	N[4,5]-3:C[4]-4:S[5]-2:H-1:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC)	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]HN)(S[5]C[5])(H)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]CC){1|N<4>,2|C<3>,2|H<1>}	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CH3)2{1|C<3>,1|C<4>,1|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]HN)(S[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	94.7287	0.000	1	94.7287	0.000	1	94.0975	2.418	5	94.0975	2.418	5	93.0467	2.897	18	93.0467	2.897	18
891	474	478	5:SP3_SP3_SP3	S[5]	C[5]	C[4,5]	4:4:	4:2:4:4:	4:3:3:2:	C[4,5]-4:C[5]-4:	C[5,5]-4:S[5]-2:C-4:C-4:	C[4,5,5]-4:C[6a]-3:C[4]-3:S[5]-2:	S[5](C[4,5]C[4,5,5]C[6a]C[4])(C[5]C[5,5]CC)	C[5](C[5,5]C[4,5,5]C[5]H)(S[5]C[4,5])(CH3)2	C[4,5](C[4,5,5]C[5,5]C[4]C[5])(C[6a]C[6a]2)(C[4]C[4]H)(S[5]C[5])	S[5](C[4,5]C[4,5,5]C[6a]C[4])(C[5]C[5,5]CC){2|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5]C[4,5,5]C[5]H)(S[5]C[4,5])(CH3)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[4,5](C[4,5,5]C[5,5]C[4]C[5])(C[6a]C[6a]2)(C[4]C[4]H)(S[5]C[5]){1|O<2>,2|C<3>,3|C<4>,6|H<1>}	96.2157	0.000	1	96.2157	0.000	1	96.2157	0.000	1	96.2157	0.000	1	93.0467	2.897	18	93.0467	2.897	18
891	474	538	5:SP3_SP3_SPD5	S[5]	C[5]	Ge[5,5]	5:4:	2:3:1:1:	2:2:2:2:4:	Ge[5,5]-5:C[5]-4:	S[5]-2:C[5]-3:H-1:H-1:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:C-4:	S[5](Ge[5,5]O[5]2S[5]C)(C[5]C[5]HH)	C[5](S[5]Ge[5,5])(C[5]O[5]N)(H)2	Ge[5,5](O[5]C[5])2(S[5]C[5])2(CH3)	S[5](Ge[5,5]O[5]2S[5]C)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>}	C[5](S[5]Ge[5,5])(C[5]O[5]N)(H)2{1|C<4>,1|O<2>,1|S<2>}	Ge[5,5](O[5]C[5])2(S[5]C[5])2(CH3){2|N<3>,4|H<1>}	98.3591	1.482	2	98.3591	2.195	2	98.3591	2.195	2	98.3591	2.195	2	98.3591	2.195	2	98.3591	2.195	2
891	474	542	5:SP3_SP2_SP3	S[5]	C[5,6]	N[5]	4:3:	3:4:2:2:	3:2:2:	C[5,6]-4:N[5]-3:	C[5,6]-3:C[6]-4:S[5]-2:O-2:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5,6]C[5,6]C[6]O)(N[5]C[6a]N[5])	C[5,6](C[5,6]C[6,6a]N[5])(C[6]C[6a]O[6]O)(S[5]N[5])(OC)	N[5](C[6a]C[6a]2)(N[5]C[5,6])(S[5]C[5,6])	S[5](C[5,6]C[5,6]C[6]O)(N[5]C[6a]N[5]){2|O<2>,4|C<3>}	C[5,6](C[5,6]C[6,6a]N[5])(C[6]C[6a]O[6]O)(S[5]N[5])(OC){5|C<3>}	N[5](C[6a]C[6a]2)(N[5]C[5,6])(S[5]C[5,6]){1|Cl<1>,1|C<4>,1|H<1>,1|O<2>,3|C<3>}	91.6159	0.000	1	91.6159	0.000	1	91.6159	0.000	1	91.6159	0.000	1	91.6159	0.000	1	91.6818	0.027	3
891	474	542	5:SP3_SP2_SP3	S[5]	C[5]	N[5]	4:3:	4:2:1:1:	3:2:4:	C[5]-4:N[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:C-4:	S[5](C[5]C[5]HH)(N[5]C[5]C)	C[5](C[5]C[5]HN)(S[5]N[5])(H)2	N[5](C[5]C[5]O)(S[5]C[5])(CCCH)	S[5](C[5]C[5]HH)(N[5]C[5]C){1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]HN)(S[5]N[5])(H)2{1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(S[5]C[5])(CCCH){1|N<3>,3|H<1>}	91.7148	0.219	2	91.7148	0.048	2	91.7148	0.048	2	91.7148	0.048	2	91.7148	0.048	2	91.6818	0.027	3
891	474	727	5:SP2_SP2_SP3	S[5]	C[3x5]	C[5,6a]	4:3:	4:4:2:3:	3:2:2:	C[3x5]-4:C[5,6a]-3:	C[3x5]-4:C[5,5]-4:S[5]-2:C[5]-3:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[3x5]C[3x5]C[5,5]C[5])(C[5,6a]C[5,6a]N[6a])	C[3x5](C[3x5]C[5,5]C[5]S[5])(C[5,5]C[5,6a]N[5]N)(S[5]C[5,6a])(C[5]N[5]O)	C[5,6a](C[5,6a]C[5,5]C[6a])(N[6a]C[6a])(S[5]C[3x5])	S[5](C[3x5]C[3x5]C[5,5]C[5])(C[5,6a]C[5,6a]N[6a]){1|C<4>,1|O<1>,1|S<2>,3|C<3>,3|N<3>}	C[3x5](C[3x5]C[5,5]C[5]S[5])(C[5,5]C[5,6a]N[5]N)(S[5]C[5,6a])(C[5]N[5]O){1|N<2>,1|N<3>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(N[6a]C[6a])(S[5]C[3x5]){2|C<3>,2|N<3>,3|C<4>}	92.4269	0.057	2	92.4269	0.003	2	92.4269	0.003	2	92.4269	0.003	2	92.4269	0.003	2	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,5a]	3:4:	3:3:2:2:	3:2:2:	C[5,5a]-3:C[5,5]-4:	C[5]-3:C[5]-3:S[5]-2:S[5]-2:	C[5,5a]-3:S[5]-2:S[5a]-2:	S[5](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5]2S[5])	C[5,5](C[5]C[5,6a]O)2(S[5]C[5,5a])2	C[5,5a](C[5,5a]S[5a]S[5])(S[5]C[5,5])(S[5a]C[5a])	S[5](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5]2S[5]){1|S<2>,2|O<1>,3|C<3>}	C[5,5](C[5]C[5,6a]O)2(S[5]C[5,5a])2{2|C<3>,2|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5]C[5,5])(S[5a]C[5a]){1|O<1>,2|C<3>}	92.2154	0.703	2	92.2154	0.494	2	92.2154	0.494	2	92.2154	0.494	2	91.5817	0.351	7	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,5a]	3:4:	4:3:2:4:	3:3:2:	C[5,5a]-3:C[5,5]-4:	C[5,5]-4:C[5]-3:S[5]-2:C[5]-4:	N[5,5a]-3:C[5a]-3:S[5]-2:	S[5](C[5,5a]N[5,5a]C[5a])(C[5,5]C[5,5]C[5]2)	C[5,5](C[5,5]C[5]2N[5])(C[5]N[5,5a]O)(S[5]C[5,5a])(C[5]C[5]CH)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5])	S[5](C[5,5a]N[5,5a]C[5a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[5,5](C[5,5]C[5]2N[5])(C[5]N[5,5a]O)(S[5]C[5,5a])(C[5]C[5]CH){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5]){1|O<1>,2|C<3>,2|C<4>}	91.4612	0.000	1	91.4612	0.000	1	91.4612	0.000	1	91.4612	0.000	1	91.5817	0.351	7	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,5a]	3:4:	4:4:3:2:	3:2:2:	C[5,5a]-3:C[5,5]-4:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,5a]-3:N[5a]-2:S[5]-2:	S[5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5,5]C[5]2)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,5a]O)(S[5]C[5,5a])	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5,5])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,5a]O)(S[5]C[5,5a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5,5]){1|O<1>,2|C<3>,2|C<4>}	91.4557	0.281	3	91.4557	0.079	3	91.2951	0.156	4	91.2951	0.156	4	91.5817	0.351	7	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,5a]	3:4:	4:4:3:2:	3:2:2:	C[5,5a]-3:C[5,5]-4:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,5a]-3:N[5a]-2:S[5]-2:	S[5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5,5]C[5]2)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,5a]O)(S[5]C[5,5a])	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a])(S[5]C[5,5])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,5a]O)(S[5]C[5,5a]){1|C<4>,1|N<3>,1|O<1>,2|H<1>,2|N<2>,4|C<3>}	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a])(S[5]C[5,5]){1|H<1>,1|O<1>,2|C<4>}	90.8131	0.000	1	90.8131	0.000	1	91.2951	0.156	4	91.2951	0.156	4	91.5817	0.351	7	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	2:2:2:2:	3:3:2:	C[5,6a]-3:C[5,5]-4:	S[5]-2:S[5]-2:S[5]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]S[5]3)	C[5,5](S[5]C[5,6a])4	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]S[5]3){1|H<1>,4|C<3>}	C[5,5](S[5]C[5,6a])4{4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|H<1>,2|S<2>}	94.9076	0.349	2	94.9076	0.122	2	94.9076	0.122	2	94.9076	0.122	2	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	3:2:4:1:	3:3:2:	C[5,6a]-3:C[5,5]-4:	N[5,5]-3:S[5]-2:C[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]H)	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(C[5]C[5]CH)(H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]H){2|C<4>,2|H<1>,3|C<3>}	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(C[5]C[5]CH)(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	91.6213	0.588	2	91.6213	0.345	2	91.6213	0.345	2	91.6213	0.345	2	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	3:2:4:3:	3:3:2:	C[5,6a]-3:C[5,5]-4:	N[5]-3:S[5]-2:C[5]-4:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5]){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C){1|N<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,5]){2|C<3>,2|C<4>,2|H<1>}	92.4847	0.000	1	92.4847	0.000	1	92.4847	0.000	1	92.4847	0.000	1	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	3:3:2:2:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5]-3:C[5]-3:S[5]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])	C[5,5](C[5]C[5,6a]O)2(S[5]C[5,6a])2	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5]){1|H<1>,2|O<1>,4|C<3>}	C[5,5](C[5]C[5,6a]O)2(S[5]C[5,6a])2{4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){2|H<1>,3|C<3>}	96.4206	0.612	2	96.4206	0.374	2	96.4206	0.374	2	96.4206	0.374	2	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	4:2:3:1:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5,5]-4:S[5]-2:C[5]-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|O<2>,3|C<3>,3|H<1>}	92.4794	0.170	4	92.5042	0.025	5	92.5042	0.025	5	92.5042	0.025	5	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	4:2:3:1:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5,5]-4:S[5]-2:C[5]-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]C)(H){1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|O<2>,3|C<3>,3|H<1>}	92.6033	0.000	1	92.5042	0.025	5	92.5042	0.025	5	92.5042	0.025	5	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	4:2:4:1:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5,5]-4:S[5]-2:C[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)	C[5,5](C[5,5]C[5,6a]C[5]N)(S[5]C[5,6a])(C[5]N[5]HH)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H){1|C<4>,2|C<3>,2|N<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(S[5]C[5,6a])(C[5]N[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	92.6829	0.000	1	92.6829	0.000	1	92.0841	0.717	2	92.0841	0.717	2	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	4:2:4:1:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5,5]-4:S[5]-2:C[5]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]CO)(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]O)(S[5]C[5,6a])(C[5]N[5]CO)(H){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	91.4852	0.000	1	91.4852	0.000	1	92.0841	0.717	2	92.0841	0.717	2	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	4:3:2:2:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5]-4:C[5]-3:S[5]-2:O[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)(S[5]C[5,6a])(O[5]N[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5]){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5,6a]O)(S[5]C[5,6a])(O[5]N[5]){5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	92.2695	0.496	3	92.2695	0.246	3	92.2695	0.246	3	92.2695	0.246	3	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	4:3:2:4:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[5]-3:S[5]-2:C[5]-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(S[5]C[5,6a])(C[5]C[5]CH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(S[5]C[5,6a])(C[5]C[5]CH){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	92.6890	0.298	5	92.6890	0.089	5	92.6890	0.089	5	92.6890	0.089	5	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	4:3:3:2:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[5]-3:C[5]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2)	C[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(C[5]C[5,6a]O)(S[5]C[5,6a])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|O<1>,6|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(C[5]C[5,6a]O)(S[5]C[5,6a]){1|H<1>,1|N<3>,1|O<1>,1|O<2>,7|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	92.8180	0.094	2	92.8180	0.009	2	92.8180	0.009	2	92.8180	0.009	2	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	3:4:	4:4:3:2:	3:3:2:	C[5,6a]-3:C[5,5]-4:	C[5,6]-4:C[5]-4:C[5]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]2)	C[5,5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]CH)(C[5]C[5,6a]O)(S[5]C[5,6a])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]2){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C[5,5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]CH)(C[5]C[5,6a]O)(S[5]C[5,6a]){2|C<4>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	93.2110	0.000	1	93.2110	0.000	1	93.2110	0.000	1	93.2110	0.000	1	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	3:2:2:3:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,6a]-3:S[5]-2:S[5]-2:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6a])2(C[5]C[5]O)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|O<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6a])2(C[5]C[5]O){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5,5]){2|H<1>,3|C<3>}	94.6662	0.000	1	94.6662	0.000	1	94.6662	0.000	1	94.6662	0.000	1	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	3:3:2:3:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,6a]-3:N[5]-3:S[5]-2:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]N[5]O){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,5]){3|C<3>,3|H<1>}	90.9952	0.036	2	90.9952	0.001	2	90.9952	0.001	2	90.9952	0.001	2	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	3:3:2:4:	3:3:2:	C[5,5]-4:C[5,6a]-3:	N[5,5]-3:C[6a]-3:S[5]-2:C[5]-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a]){2|C<4>,2|H<1>,5|C<3>}	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH){5|C<3>,5|H<1>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){2|C<3>,2|C<4>,2|H<1>}	89.4295	2.019	4	89.4295	4.077	4	89.4295	4.077	4	89.4295	4.077	4	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	3:4:2:1:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,6a]-3:C[5,5]-4:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]S[5]H)(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,6a]C[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|S<2>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]S[5]H)(S[5]C[5,6a])(H){1|Br<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|Br<1>,1|S<2>,2|C<3>,3|H<1>}	93.5389	0.000	1	93.5389	0.000	1	93.5389	0.000	1	93.5389	0.000	1	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	4:3:2:1:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,5]C[5]C)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,3|C<3>,3|C<4>}	C[5,5](C[5,5]C[5,5]C[5]C)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	89.7886	0.052	2	89.7886	0.003	2	90.4003	0.355	7	89.9118	1.341	12	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	4:3:2:1:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){2|C<4>,2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	89.7214	0.000	1	89.7214	0.000	1	90.4003	0.355	7	89.9118	1.341	12	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	4:3:2:1:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,2|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	90.8759	0.058	4	90.8759	0.003	4	90.4003	0.355	7	89.9118	1.341	12	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	4:3:2:1:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,6]-4:C[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a]){1|C<4>,2|H<1>,4|C<3>}	C[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|C<4>,1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<4>,2|C<3>,3|H<1>}	91.7992	0.000	1	91.7992	0.000	1	91.7992	0.000	1	89.9118	1.341	12	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	4:3:2:1:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,6]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|O<2>,3|H<1>,5|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,2|C<4>,3|H<1>}	88.5850	0.342	4	88.5850	0.117	4	88.5850	0.117	4	89.9118	1.341	12	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6a]	4:3:	4:3:3:2:	3:3:2:	C[5,5]-4:C[5,6a]-3:	C[5,5]-4:C[6a]-3:N[5]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5,6a])	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	S[5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a]){2|H<1>,3|C<4>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5,6a]){1|C<4>,2|H<1>,7|C<3>}	C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	91.4781	0.000	1	91.4781	0.000	1	91.4781	0.000	1	91.4781	0.000	1	91.7936	4.028	46	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,5a]	3:4:	4:4:2:1:	3:2:2:	C[5,5a]-3:C[5,6]-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	N[5,5a]-3:N[5a]-2:S[5]-2:	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6]C[5,6]C[6]H)	C[5,6](C[5,6]N[5,5a]C[6a]O[6])(C[6]C[6a]C[6]H)(S[5]C[5,5a])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6]C[5,6]C[6]H){1|H<1>,1|O<2>,5|C<3>}	C[5,6](C[5,6]N[5,5a]C[6a]O[6])(C[6]C[6a]C[6]H)(S[5]C[5,5a])(H){1|C<2>,1|N<2>,6|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	89.6720	0.263	2	89.6720	0.069	2	89.6720	0.069	2	89.6720	0.069	2	89.6720	0.069	2	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	2:2:3:3:	3:3:2:	C[5,6a]-3:C[5,6]-4:	O[5]-2:S[5]-2:C[6]-3:C[6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2O[5])	C[5,6](O[5]C[5,6a])(S[5]C[5,6a])(C[6]C[6]H)(C[6]C[6]O)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2O[5]){1|O<1>,2|H<1>,4|C<3>}	C[5,6](O[5]C[5,6a])(S[5]C[5,6a])(C[6]C[6]H)(C[6]C[6]O){2|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5,6]){2|C<4>,3|C<3>}	89.6821	0.338	2	89.6821	0.114	2	89.6821	0.114	2	89.6821	0.114	2	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	3:2:2:3:	3:3:2:	C[5,6a]-3:C[5,6]-4:	N[5]-3:O[6]-2:S[5]-2:C[6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C){4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	90.2664	0.562	2	90.2664	0.315	2	90.2664	0.315	2	90.2664	0.315	2	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	3:2:4:4:	3:3:2:	C[5,6a]-3:C[5,6]-4:	N[5]-3:S[5]-2:C[6]-4:C[6]-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])	C[5,6](N[5]C[5,6a]H)(S[5]C[5,6a])(C[6]C[6]HH)2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5]){2|C<3>,2|C<4>,6|H<1>}	C[5,6](N[5]C[5,6a]H)(S[5]C[5,6a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,2|C<4>,3|H<1>}	91.9423	0.912	2	91.9423	0.832	2	91.9423	0.832	2	91.9423	0.832	2	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	3:4:2:4:	3:3:2:	C[5,6a]-3:C[5,6]-4:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CCCH)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CCCH){1|C<4>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){2|C<3>,2|C<4>,2|H<1>}	92.1833	0.063	2	92.1833	0.004	2	91.8778	0.266	6	91.8778	0.266	6	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	3:4:2:4:	3:3:2:	C[5,6a]-3:C[5,6]-4:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CH3)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CH3){1|C<4>,5|C<3>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	91.7250	0.590	4	91.7250	0.348	4	91.8778	0.266	6	91.8778	0.266	6	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	4:2:3:1:	3:3:2:	C[5,6a]-3:C[5,6]-4:	C[5,6]-4:S[5]-2:C[6]-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)	C[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a])(C[6]C[6]O)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]Br)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H){1|Br<1>,1|O<1>,2|C<3>,3|C<4>}	C[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a])(C[6]C[6]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]Br)(S[5]C[5,6]){2|C<3>,2|C<4>,3|H<1>}	90.7900	0.000	1	90.7900	0.000	1	89.7492	2.167	2	89.7492	2.167	2	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	4:2:3:1:	3:3:2:	C[5,6a]-3:C[5,6]-4:	C[5,6]-4:S[5]-2:C[6]-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)	C[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a])(C[6]C[6]O)(H)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]C)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H){1|O<1>,2|C<3>,4|C<4>}	C[5,6](C[5,6]C[5,6a]C[6]C)(S[5]C[5,6a])(C[6]C[6]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]C)(S[5]C[5,6]){2|C<3>,2|C<4>,3|H<1>}	88.7083	0.000	1	88.7083	0.000	1	89.7492	2.167	2	89.7492	2.167	2	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	4:2:3:3:	3:3:2:	C[5,6a]-3:C[5,6]-4:	C[5]-4:S[5]-2:C[6]-3:N[6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]N[6])	C[5,6](C[5]C[5,6a]HH)(S[5]C[5,6a])(C[6]N[6]O)(N[6]C[6]H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]N[6]){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[5,6](C[5]C[5,6a]HH)(S[5]C[5,6a])(C[6]N[6]O)(N[6]C[6]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,6]){1|N<3>,2|C<3>,4|H<1>}	91.5385	0.000	1	91.5385	0.000	1	91.5385	0.000	1	91.5385	0.000	1	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	4:2:4:1:	3:3:2:	C[5,6a]-3:C[5,6]-4:	P[5,6]-4:S[5]-2:C[6]-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]P[5,6]C[6]H)	C[5,6](P[5,6]C[5,6a]C[6]S)(S[5]C[5,6a])(C[6]C[6]HH)(H)	C[5,6a](C[5,6a]P[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]P[5,6]C[6]H){1|C<4>,1|S<1>,3|C<3>,3|H<1>}	C[5,6](P[5,6]C[5,6a]C[6]S)(S[5]C[5,6a])(C[6]C[6]HH)(H){1|C<4>,2|H<1>,3|C<3>}	C[5,6a](C[5,6a]P[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|S<1>,2|C<4>,3|H<1>}	98.1806	0.000	1	98.1806	0.000	1	98.1806	0.000	1	98.1806	0.000	1	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5,6a]	3:4:	4:3:2:4:	3:3:2:	C[5,6a]-3:C[5,6]-4:	C[6]-4:C[5]-3:S[5]-2:C[6]-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)	C[5,6](C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(S[5]C[5,6a])(C[6]C[6]CH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,6])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2){1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C[5,6](C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(S[5]C[5,6a])(C[6]C[6]CH){4|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	92.9647	0.000	1	92.9647	0.000	1	92.9647	0.000	1	92.9647	0.000	1	91.6018	4.274	17	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	2:2:1:1:	3:2:2:	C[5,5a]-3:C[5]-4:	S[5]-2:S[5]-2:H-1:H-1:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH)	C[5](S[5]C[5,5a])2(H)2	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH){2|C<3>}	C[5](S[5]C[5,5a])2(H)2{1|C<3>,1|S<2>}	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5]){2|C<3>,2|H<1>}	92.7520	0.000	1	92.7520	0.000	1	91.6018	0.992	3	91.6018	0.992	3	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	2:2:1:1:	3:2:2:	C[5,5a]-3:C[5]-4:	S[5]-2:S[5]-2:H-1:H-1:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH)	C[5](S[5]C[5,5a])2(H)2	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]HH){1|C<3>,1|S<2>}	C[5](S[5]C[5,5a])2(H)2{2|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,2|H<1>}	91.0267	0.014	2	91.0267	0.000	2	91.6018	0.992	3	91.6018	0.992	3	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	2:2:1:1:	3:3:2:	C[5,5a]-3:C[5]-4:	S[5]-2:S[5]-2:H-1:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]HH)	C[5](S[5]C[5,5a])2(H)2	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5])	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]HH){1|Br<1>,1|C<3>,1|S<2>}	C[5](S[5]C[5,5a])2(H)2{2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]Br)(S[5]C[5]){1|Br<1>,2|H<1>}	92.7152	0.418	2	92.7152	0.175	2	92.7152	0.175	2	93.1443	0.640	3	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	2:2:1:1:	3:3:2:	C[5,5a]-3:C[5]-4:	S[5]-2:S[5]-2:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:S[5]-2:	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]HH)	C[5](S[5]C[5,5a])2(H)2	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5])	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]HH){1|S<2>,2|C<3>}	C[5](S[5]C[5,5a])2(H)2{1|C<3>,1|S<2>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5]){2|C<3>,3|H<1>}	94.0026	0.000	1	94.0026	0.000	1	94.0026	0.000	1	93.1443	0.640	3	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	3:2:4:1:	3:3:2:	C[5,5a]-3:C[5]-4:	C[5]-3:S[5]-2:C-4:H-1:	N[5,5a]-3:C[5a]-3:S[5]-2:	S[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)	C[5](C[5]N[5,5a]O)(S[5]C[5,5a])(CH3)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5])	S[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5]N[5,5a]O)(S[5]C[5,5a])(CH3)(H){2|C<3>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	91.2734	0.000	1	91.2734	0.000	1	91.2734	0.000	1	91.2734	0.000	1	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	4:2:1:1:	3:2:2:	C[5,5a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]HH)	C[5](C[5]C[5,5a]HH)(S[5]C[5,5a])(H)2	C[5,5a](C[5,5a]S[5a]C[5])(S[5a]C[5a])(S[5]C[5])	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]HH){1|C<3>,1|S<2>,2|H<1>}	C[5](C[5]C[5,5a]HH)(S[5]C[5,5a])(H)2{2|S<2>}	C[5,5a](C[5,5a]S[5a]C[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,4|H<1>}	90.5999	0.000	1	90.5999	0.000	1	90.5999	0.000	1	90.6228	0.501	4	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	4:2:1:1:	3:2:2:	C[5,5a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,5a]-3:N[5a]-2:S[5]-2:	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(H)2	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5])	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(H)2{1|C<3>,1|N<2>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5]){2|C<3>,4|H<1>}	91.1196	0.260	2	91.1196	0.067	2	90.6305	0.751	3	90.6228	0.501	4	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	4:2:1:1:	3:2:2:	C[5,5a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,5a]-3:N[5a]-2:S[5]-2:	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(H)2	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(S[5]C[5])	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(H)2{1|C<3>,1|N<2>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(S[5]C[5]){2|C<3>,4|H<1>}	89.6522	0.000	1	89.6522	0.000	1	90.6305	0.751	3	90.6228	0.501	4	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5a]	3:4:	4:2:3:1:	3:3:2:	C[5,5a]-3:C[5]-4:	C[5]-4:S[5]-2:N-3:H-1:	C[5,5a]-3:N[5a]-3:S[5]-2:	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)	C[5](C[5]C[5,5a]C[6a]H)(S[5]C[5,5a])(NCN)(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(S[5]C[5])	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,5a]C[6a]H)(S[5]C[5,5a])(NCN)(H){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(S[5]C[5]){1|N<3>,2|H<1>,3|C<3>}	88.0946	0.000	1	88.0946	0.000	1	88.0946	0.000	1	88.0946	0.000	1	91.3415	2.485	12	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	2:2:4:1:	3:3:2:	C[5,6a]-3:C[5]-4:	S[5]-2:S[5]-2:C-4:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)	C[5](S[5]C[5,6a])2(CC[5a]CH)(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH){1|H<1>,2|C<3>}	C[5](S[5]C[5,6a])2(CC[5a]CH)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	94.0785	0.292	2	94.0785	0.085	2	94.0785	0.085	2	94.0785	0.085	2	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	2:2:4:4:	3:3:2:	C[5,6a]-3:C[5]-4:	S[5]-2:S[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CCHH)2	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|I<1>,2|C<3>}	C[5](S[5]C[5,6a])2(CCHH)2{2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5]){1|C<3>,1|I<1>,1|S<2>,2|C<4>}	96.8154	1.111	4	96.8154	1.235	4	95.1735	1.058	26	95.1735	1.058	26	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	2:2:4:4:	3:3:2:	C[5,6a]-3:C[5]-4:	S[5]-2:S[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CH3)2	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|C<4>,2|C<3>}	C[5](S[5]C[5,6a])2(CH3)2{2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5]){1|C<3>,1|I<1>,1|S<2>,2|C<4>}	95.4721	0.335	5	95.2107	0.185	9	95.1735	1.058	26	95.1735	1.058	26	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	2:2:4:4:	3:3:2:	C[5,6a]-3:C[5]-4:	S[5]-2:S[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CH3)2	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){3|C<3>}	C[5](S[5]C[5,6a])2(CH3)2{2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]C)(S[5]C[5]){1|S<2>,2|C<3>,2|C<4>}	94.8841	0.297	4	95.2107	0.185	9	95.1735	1.058	26	95.1735	1.058	26	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	2:2:4:4:	3:3:2:	C[5,6a]-3:C[5]-4:	S[5]-2:S[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CH3)2	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|I<1>,2|C<3>}	C[5](S[5]C[5,6a])2(CH3)2{2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]I)(S[5]C[5]){1|C<3>,1|S<2>,3|C<4>}	95.1398	0.782	6	95.1398	0.612	6	95.1735	1.058	26	95.1735	1.058	26	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	2:2:4:4:	3:3:2:	C[5,6a]-3:C[5]-4:	S[5]-2:S[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)	C[5](S[5]C[5,6a])2(CHHO)(CH3)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC){1|H<1>,2|C<3>}	C[5](S[5]C[5,6a])2(CHHO)(CH3){2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	94.2162	0.403	7	94.2162	0.162	7	95.1735	1.058	26	95.1735	1.058	26	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:2:3:1:	3:3:2:	C[5,6a]-3:C[5]-4:	N[5]-3:S[5]-2:C-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(CCH)(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH){1|H<1>,1|S<4>,2|C<3>}	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(CCH)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|S<4>,2|C<3>,3|H<1>}	90.9856	0.000	1	90.9856	0.000	1	90.9856	0.000	1	90.9856	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:2:3:3:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5]-3:S[5]-2:C-3:C-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(COO)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(COO)2{2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	90.5277	0.000	1	90.5277	0.000	1	90.5277	0.000	1	90.5277	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:2:4:4:	3:3:2:	C[5,6a]-3:C[5]-4:	N[5]-3:S[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(CH3)2	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){1|B<3>,1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(CH3)2{2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,1|C<3>,2|C<4>,2|H<1>}	90.0331	0.000	1	90.0331	0.000	1	90.8846	1.450	2	90.8846	1.450	2	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:2:4:4:	3:3:2:	C[5,6a]-3:C[5]-4:	N[5]-3:S[5]-2:C-4:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3){2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,2|C<4>,3|H<1>}	91.7360	0.000	1	91.7360	0.000	1	90.8846	1.450	2	90.8846	1.450	2	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:3:2:1:	3:3:2:	C[5,6a]-3:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)	C[5](N[5]C[5,6a]B)(C[6a]C[6a]2)(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H){1|B<3>,1|H<1>,4|C<3>}	C[5](N[5]C[5,6a]B)(C[6a]C[6a]2)(S[5]C[5,6a])(H){1|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,2|C<3>,3|H<1>}	89.0988	3.896	2	89.0988	15.176	2	89.0988	15.176	2	89.0988	15.176	2	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:3:2:2:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5a]-3:C[5a]-3:N[5]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a])(S[5]C[5,6a])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5]){1|H<1>,2|C<3>,2|N<2>,2|S<2>}	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a])(S[5]C[5,6a]){6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|H<1>,3|C<3>}	89.8243	0.000	1	89.8243	0.000	1	89.8243	0.000	1	89.8243	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:3:2:3:	3:3:2:	C[5,6a]-3:C[5]-4:	N[5]-3:C[6a]-3:S[5]-2:C-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C){1|H<1>,5|C<3>}	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|H<1>,4|C<3>}	91.3792	0.000	1	91.3792	0.000	1	91.3792	0.000	1	91.3792	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:3:2:4:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH){4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	91.8598	0.000	1	91.8598	0.000	1	91.8598	0.000	1	91.8598	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	3:3:3:2:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5a]-3:C[5a]-3:N[5]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a]H)(S[5]C[5,6a])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5]){2|C<3>,2|H<1>,2|N<2>,2|S<2>}	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a]H)(S[5]C[5,6a]){6|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){3|C<3>,3|H<1>}	90.5161	0.000	1	90.5161	0.000	1	90.5161	0.000	1	90.5161	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:2:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(H)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(N[6a]C[6a])(S[5]C[5])	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(H)2{1|C<3>,1|N<2>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|N<2>,1|N<3>,4|H<1>}	91.8358	0.000	1	91.8358	0.000	1	92.4960	0.872	2	92.1475	0.475	7	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:2:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5])	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(H)2{1|C<3>,1|N<2>}	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5]){3|C<3>,4|H<1>}	93.1562	0.000	1	93.1562	0.000	1	92.4960	0.872	2	92.1475	0.475	7	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:2:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)	C[5](C[5]N[5,6a]HH)(S[5]C[5,6a])(H)2	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5])	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]N[5,6a]HH)(S[5]C[5,6a])(H)2{1|C<3>,1|N<2>}	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|N<3>,1|O<1>,4|H<1>}	92.9519	0.000	1	92.9519	0.000	1	92.0080	0.410	5	92.1475	0.475	7	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:2:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)	C[5](C[5]N[5,6a]HH)(S[5]C[5,6a])(H)2	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]N[6a])(S[5]C[5])	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5]N[5,6a]HH)(S[5]C[5,6a])(H)2{1|C<3>,1|N<2>}	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]N[6a])(S[5]C[5]){1|C<3>,1|O<1>,4|H<1>}	92.0939	0.332	2	92.0939	0.110	2	92.0080	0.410	5	92.1475	0.475	7	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:2:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)	C[5](C[5]N[5,6a]HH)(S[5]C[5,6a])(H)2	C[5,6a](N[5,6a]N[6a]C[5])(N[6a]C[6a])(S[5]C[5])	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5]N[5,6a]HH)(S[5]C[5,6a])(H)2{2|N<2>}	C[5,6a](N[5,6a]N[6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|O<1>,4|H<1>}	91.4502	0.023	2	91.4502	0.001	2	92.0080	0.410	5	92.1475	0.475	7	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5,6]-4:S[5]-2:H-1:H-1:	C[5,6,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]HH)	C[5](C[5,6]C[5,6,6a]C[6]H)(S[5]C[5,6a])(H)2	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]C)(S[5]C[5])	S[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]HH){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5,6]C[5,6,6a]C[6]H)(S[5]C[5,6a])(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5,6a](C[5,6,6a]C[6,6a]C[5,6])(C[6a]C[6a]C)(S[5]C[5]){1|C<4>,2|C<3>,4|H<1>}	91.5212	0.000	1	91.5212	0.000	1	91.5212	0.000	1	91.7794	2.236	13	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(H)2	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N[6a])(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){1|N<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(H)2{2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[6a]C[6a]N[6a])(S[5]C[5]){4|C<3>,4|H<1>}	96.3703	0.000	1	96.3703	0.000	1	93.6302	15.016	2	91.7794	2.236	13	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(H)2	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(H)2{2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,6|H<1>}	90.8901	0.000	1	90.8901	0.000	1	93.6302	15.016	2	91.7794	2.236	13	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)	C[5](C[5]N[5,6a]CH)(S[5]C[5,6a])(H)2	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH){2|H<1>,3|C<3>}	C[5](C[5]N[5,6a]CH)(S[5]C[5,6a])(H)2{2|C<3>}	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,4|H<1>}	91.1081	0.681	2	91.3105	0.575	6	91.4351	0.413	10	91.7794	2.236	13	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)	C[5](C[5]N[5,6a]CH)(S[5]C[5,6a])(H)2	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH){2|H<1>,3|C<3>}	C[5](C[5]N[5,6a]CH)(S[5]C[5,6a])(H)2{2|C<3>}	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,3|C<3>,3|H<1>}	91.4117	0.873	4	91.3105	0.575	6	91.4351	0.413	10	91.7794	2.236	13	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:1:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)	C[5](C[5]N[5,6a]HH)(S[5]C[5,6a])(H)2	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH){2|C<3>,3|H<1>}	C[5](C[5]N[5,6a]HH)(S[5]C[5,6a])(H)2{2|C<3>}	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,4|H<1>}	91.6220	0.450	4	91.6220	0.202	4	91.4351	0.413	10	91.7794	2.236	13	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:2:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5,5]-4:S[5]-2:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]S[5]H)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(S[5]C[5,6a])2(H)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]S[5]H){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]C[5])(S[5]C[5,6a])2(H){1|C<4>,2|N<3>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	96.0647	0.092	2	96.0647	0.008	2	96.0647	0.008	2	96.0647	0.008	2	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:3:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:C-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)	C[5](C[5]C[5,6a]CO)(S[5]C[5,6a])(CC[6a]O)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH){1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5,6a]CO)(S[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<2>,3|C<3>,3|H<1>}	91.7544	0.000	1	91.7544	0.000	1	91.7652	0.000	2	91.7652	0.000	2	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:3:1:	3:3:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:C-3:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC[6a]O)(H)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,5|H<1>}	91.7759	0.000	1	91.7759	0.000	1	91.7652	0.000	2	91.7652	0.000	2	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:3:3:	3:2:2:	C[5,6a]-3:C[5]-4:	C[5]-4:S[5]-2:C-3:C-3:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]CC)	C[5](C[5]C[5,6a]HO)(S[5]C[5,6a])(COO)2	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5])	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]CC){1|H<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]HO)(S[5]C[5,6a])(COO)2{1|C<3>,1|N<2>}	C[5,6a](C[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5]){1|O<2>,2|H<1>,4|C<3>}	91.4338	0.577	2	91.4338	0.333	2	91.4338	0.333	2	91.4338	0.333	2	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:2:4:3:	3:3:2:	C[5,6a]-3:C[5]-4:	P[5]-4:S[5]-2:C-4:N-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CN)	C[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a])(CH3)(NCH)	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CN){1|H<1>,4|C<3>}	C[5](P[5]C[5,6a]C[6a]2)(S[5]C[5,6a])(CH3)(NCH){6|C<3>}	C[5,6a](C[5,6a]C[6a]P[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	99.8914	0.000	1	99.8914	0.000	1	99.8914	0.000	1	99.8914	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:3:2:1:	3:2:2:	C[5,6a]-3:C[5]-4:	C[5]-4:C[6a]-3:S[5]-2:H-1:	N[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[6a]C[5]H)	C[5](C[5]N[5,6a]CH)(C[6a]C[6a]2)(S[5]C[5,6a])(H)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5])	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[6a]C[5]H){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]N[5,6a]CH)(C[6a]C[6a]2)(S[5]C[5,6a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	93.1883	0.000	1	93.1883	0.000	1	93.1883	0.000	1	93.1883	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	727	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6a]	3:4:	4:3:2:1:	3:3:2:	C[5,6a]-3:C[5]-4:	Si[5]-4:C[6a]-3:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]Si[5]H)	C[5](Si[5]C[5,6a]CC)(C[6a]C[6a]2)(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(S[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]Si[5]H){1|H<1>,2|C<4>,4|C<3>}	C[5](Si[5]C[5,6a]CC)(C[6a]C[6a]2)(S[5]C[5,6a])(H){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]Si[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|C<4>,3|H<1>}	99.4672	0.000	1	99.4672	0.000	1	99.4672	0.000	1	99.4672	0.000	1	93.3875	6.039	67	92.4057	5.288	153
891	474	778	5:SP3_SP3_SPD5	S[5]	C[5,5,6]	C[3x3,4,4x5,14x6]	5:4:	4:2:4:1:	6:6:6:6:2:	C[3x3,4,4x5,14x6]-5:C[5,5,6]-4:	C[3x5,6]-4:S[5]-2:C[5,6]-4:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,6x5,21x6]-6:B[4x3,4,5x5,21x6]-6:S[5]-2:	S[5](C[3x3,4,4x5,14x6]B[4x3,4,5x5,21x6]B[4x3,4,6x5,21x6]B[5x3,4x5,17x6]2)(C[5,5,6]C[3x5,6]C[5,6]H)	C[5,5,6](C[3x5,6]B[4x3,4,6x5,21x6]C[5,5]C[5,6])(S[5]C[3x3,4,4x5,14x6])(C[5,6]C[5,5,6]CH)(H)	C[3x3,4,4x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[5x3,4x5,17x6]B[4x3,4,6x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[4x3,4,6x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]C[3x5,6])(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(S[5]C[5,5,6])	S[5](C[3x3,4,4x5,14x6]B[4x3,4,5x5,21x6]B[4x3,4,6x5,21x6]B[5x3,4x5,17x6]2)(C[5,5,6]C[3x5,6]C[5,6]H){1|C<5>,2|C<3>,2|C<4>,4|H<1>,5|B<6>}	C[5,5,6](C[3x5,6]B[4x3,4,6x5,21x6]C[5,5]C[5,6])(S[5]C[3x3,4,4x5,14x6])(C[5,6]C[5,5,6]CH)(H){1|C<3>,1|C<5>,4|H<1>,5|B<6>}	C[3x3,4,4x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[5x3,4x5,17x6]B[4x3,4,6x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[4x3,4,6x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]C[3x5,6])(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(S[5]C[5,5,6]){1|B<6>,1|C<3>,1|S<2>,2|C<4>,6|H<1>}	93.3262	0.243	3	93.3262	0.059	3	93.3262	0.059	3	93.3262	0.059	3	93.3262	0.059	3	93.3262	0.059	3
891	474	818	5:SP2_SP2_SP3	S[5,6]	C[5,5,6]	C[5,6]	4:3:	4:4:2:1:	4:2:1:	C[5,5,6]-4:C[5,6]-3:	C[5,5]-4:C[5,6]-4:S[5,6]-2:H-1:	C[5,5,6]-4:S[5,6]-2:O-1:	S[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(S[5,6]C[5,6])(H)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(S[5,6]C[5,5,6])(O)	S[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O){1|N<3>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(S[5,6]C[5,6])(H){1|C<3>,1|H<1>,1|O<1>}	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(S[5,6]C[5,5,6])(O){1|C<3>,1|C<4>,3|H<1>}	90.1859	0.116	2	90.1859	0.014	2	90.1859	0.014	2	90.1859	0.014	2	90.1859	0.014	2	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,3x6]	C[5]	4:3:	3:3:3:2:	3:2:3:	C[5,3x6]-4:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:S[5]-2:	C[5]-3:S[5]-2:C-3:	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[5]C)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5])(S[5]C[5])	C[5](C[5]C[5,6,6]C)(S[5]C[5,3x6])(COO)	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[5]C){6|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5])(S[5]C[5]){1|C<4>,3|H<1>,6|C<3>}	C[5](C[5]C[5,6,6]C)(S[5]C[5,3x6])(COO){3|C<3>}	91.9433	0.000	1	91.9433	0.000	1	91.9433	0.000	1	92.4089	0.088	17	92.4089	0.088	17	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,3x6]	C[5]	4:3:	3:3:3:2:	3:2:3:	C[5,3x6]-4:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:S[5]-2:	C[5]-3:S[5]-2:C[6a]-3:	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5])(S[5]C[5])	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2)	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5]){1|H<1>,7|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[6,6]C[5])(S[5]C[5]){1|C<4>,3|H<1>,6|C<3>}	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2){2|H<1>,5|C<3>}	92.5493	0.300	8	92.5493	0.090	8	92.4380	0.079	16	92.4089	0.088	17	92.4089	0.088	17	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,3x6]	C[5]	4:3:	3:3:3:2:	3:2:3:	C[5,3x6]-4:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:S[5]-2:	C[5]-3:S[5]-2:C[6a]-3:	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5])	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2)	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,6|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5]){1|C<4>,3|H<1>,5|C<3>}	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2){1|N<2>,2|H<1>,4|C<3>}	92.2194	0.112	2	92.3267	0.051	8	92.4380	0.079	16	92.4089	0.088	17	92.4089	0.088	17	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,3x6]	C[5]	4:3:	3:3:3:2:	3:2:3:	C[5,3x6]-4:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:S[5]-2:	C[5]-3:S[5]-2:C[6a]-3:	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5])	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2)	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5]){1|H<1>,1|N<3>,6|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5]){1|B<4>,1|C<4>,3|H<1>,5|C<3>}	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	92.2126	0.000	1	92.3267	0.051	8	92.4380	0.079	16	92.4089	0.088	17	92.4089	0.088	17	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,3x6]	C[5]	4:3:	3:3:3:2:	3:2:3:	C[5,3x6]-4:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:S[5]-2:	C[5]-3:S[5]-2:C[6a]-3:	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5])	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2)	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5]){1|H<1>,1|N<3>,6|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5]){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	92.6676	0.124	2	92.3267	0.051	8	92.4380	0.079	16	92.4089	0.088	17	92.4089	0.088	17	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,3x6]	C[5]	4:3:	3:3:3:2:	3:2:3:	C[5,3x6]-4:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:S[5]-2:	C[5]-3:S[5]-2:C[6a]-3:	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5])	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2)	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5]){1|H<1>,1|N<3>,6|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5]){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	92.2319	0.113	2	92.3267	0.051	8	92.4380	0.079	16	92.4089	0.088	17	92.4089	0.088	17	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,3x6]	C[5]	4:3:	3:3:3:2:	3:2:3:	C[5,3x6]-4:C[5]-3:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-3:S[5]-2:	C[5]-3:S[5]-2:C[6a]-3:	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5])	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5])	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2)	S[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[6a]C[5]){1|H<1>,1|N<3>,6|C<3>}	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]N[6,6]C[5])(S[5]C[5]){1|C<4>,4|H<1>,5|C<3>}	C[5](C[5]C[5,6,6]H)(S[5]C[5,3x6])(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	92.1633	0.000	1	92.3267	0.051	8	92.4380	0.079	16	92.4089	0.088	17	92.4089	0.088	17	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5,6]	C[5]	4:3:	3:3:2:2:	2:3:3:	C[5,5,6]-4:C[5]-3:	N[5,6]-3:N[5,6]-3:O[5]-2:S[5]-2:	S[5]-2:C[5]-3:C-3:	S[5](C[5,5,6]N[5,6]2O[5])(C[5]C[5]C)	C[5,5,6](N[5,6]C[5]C[6])2(O[5]N[5])(S[5]C[5])	C[5](S[5]C[5,5,6])(C[5]N[5,6]O)(CC[6a]H)	S[5](C[5,5,6]N[5,6]2O[5])(C[5]C[5]C){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	C[5,5,6](N[5,6]C[5]C[6])2(O[5]N[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[5](S[5]C[5,5,6])(C[5]N[5,6]O)(CC[6a]H){1|C<4>,1|N<3>,1|O<2>}	91.9761	0.000	1	91.9761	0.000	1	91.9761	0.000	1	91.9761	0.000	1	91.9761	0.000	1	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,5]	3:4:	3:3:2:2:	3:2:2:	C[5,5]-3:C[5,5]-4:	C[5]-3:C[5]-3:S[5]-2:S[5]-2:	C[5,5]-3:S[5]-2:S[5]-2:	S[5](C[5,5]C[5,5]S[5])(C[5,5]C[5]2S[5])	C[5,5](C[5]C[5,6a]O)2(S[5]C[5,5])2	C[5,5](C[5,5]S[5]2)(S[5]C[5,5])(S[5]C[5])	S[5](C[5,5]C[5,5]S[5])(C[5,5]C[5]2S[5]){1|S<2>,2|O<1>,3|C<3>}	C[5,5](C[5]C[5,6a]O)2(S[5]C[5,5])2{2|C<3>,2|S<2>}	C[5,5](C[5,5]S[5]2)(S[5]C[5,5])(S[5]C[5]){1|S<1>,2|C<3>}	92.1360	0.286	2	92.1360	0.082	2	92.1360	0.082	2	92.1360	0.082	2	91.6518	0.160	6	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,5]	4:3:	4:4:3:2:	3:2:2:	C[5,5]-4:C[5,5]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,5]-3:S[5]-2:N[5]-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5,5]N[5,5]N[5])	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,5]O)(S[5]C[5,5])	C[5,5](N[5,5]C[5]2)(S[5]C[5,5])(N[5]C[5])	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,5]O)(S[5]C[5,5]){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	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>}	91.4694	0.014	2	91.4694	0.000	2	91.4097	0.005	4	91.4097	0.005	4	91.6518	0.160	6	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,5]	4:3:	4:4:3:2:	3:2:2:	C[5,5]-4:C[5,5]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,5]-3:S[5]-2:N[5]-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5,5]N[5,5]N[5])	C[5,5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(C[5]N[5,5]O)(S[5]C[5,5])	C[5,5](N[5,5]C[5]2)(S[5]C[5,5])(N[5]C[5])	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>}	C[5,5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(C[5]N[5,5]O)(S[5]C[5,5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<4>,4|C<3>}	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>}	91.3499	0.000	2	91.3499	0.000	2	91.4097	0.005	4	91.4097	0.005	4	91.6518	0.160	6	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6]	4:3:	4:3:4:2:	3:2:2:	C[5,5]-4:C[5,6]-3:	C[5,5]-4:C[5]-3:C[5]-4:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5,6]O)(C[5]C[5]CH)(S[5]C[5,6])	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]N[5,6]O)(C[5]C[5]CH)(S[5]C[5,6]){1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	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>}	92.6209	0.000	1	92.6209	0.000	1	92.6209	0.000	1	92.6209	0.000	1	92.9221	0.719	14	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6]	4:3:	4:4:3:2:	3:2:2:	C[5,5]-4:C[5,6]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,6]-3:N[6]-2:S[5]-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6])	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5])	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6]){1|C<4>,1|N<2>,1|O<1>,2|H<1>,2|N<3>,4|C<3>}	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>}	92.5577	0.058	2	92.9588	0.326	5	92.9588	0.326	5	92.9452	0.770	13	92.9221	0.719	14	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6]	4:3:	4:4:3:2:	3:2:2:	C[5,5]-4:C[5,6]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,6]-3:N[6]-2:S[5]-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6])	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5,5])	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6]){1|C<4>,1|N<2>,1|O<1>,2|H<1>,2|N<3>,4|C<3>}	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>}	93.2261	0.619	3	92.9588	0.326	5	92.9588	0.326	5	92.9452	0.770	13	92.9221	0.719	14	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6]	4:3:	4:4:3:2:	3:2:2:	C[5,5]-4:C[5,6]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6]C[5])(S[5]C[5,5])(N[6]N[6])	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6]){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	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>}	90.5196	0.000	1	90.5196	0.000	1	92.9368	1.134	8	92.9452	0.770	13	92.9221	0.719	14	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6]	4:3:	4:4:3:2:	3:2:2:	C[5,5]-4:C[5,6]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6])	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6]){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	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>}	93.4535	0.074	6	93.2821	0.210	7	92.9368	1.134	8	92.9452	0.770	13	92.9221	0.719	14	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5,6]	4:3:	4:4:3:2:	3:2:2:	C[5,5]-4:C[5,6]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5,6]N[5,6]N[6])	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6])	C[5,6](N[5,6]C[5]C[6])(S[5]C[5,5])(N[6]C[6])	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5,6]O)(S[5]C[5,6]){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	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>}	92.2534	0.000	1	93.2821	0.210	7	92.9368	1.134	8	92.9452	0.770	13	92.9221	0.719	14	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	3:4:	4:3:3:2:	3:2:2:	C[5]-3:C[5,5]-4:	C[5]-4:C[5]-3:C[5]-3:S[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	S[5](C[5]C[6a]N[5])(C[5,5]C[5]3)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]O)(C[5]N[5]O)(S[5]C[5])	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]C[5])	S[5](C[5]C[6a]N[5])(C[5,5]C[5]3){1|H<1>,2|C<4>,2|O<1>,3|C<3>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]O)(C[5]N[5]O)(S[5]C[5]){1|C<4>,3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]C[5]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	90.5474	0.000	1	90.5474	0.000	1	90.5474	0.000	1	90.5474	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	3:4:	4:4:3:2:	3:2:2:	C[5]-3:C[5,5]-4:	C[5]-4:C[5]-4:C[5]-3:S[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	S[5](C[5]C[6a]N[5])(C[5,5]C[5]3)	C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(C[5]N[5]O)(S[5]C[5])	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]C[5])	S[5](C[5]C[6a]N[5])(C[5,5]C[5]3){1|C<4>,1|H<1>,1|N<2>,1|O<1>,5|C<3>}	C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(C[5]N[5]O)(S[5]C[5]){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]C[5]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	90.3167	0.000	1	90.1296	0.129	3	90.1296	0.129	3	90.1296	0.129	3	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	3:4:	4:4:3:2:	3:2:2:	C[5]-3:C[5,5]-4:	C[5]-4:C[5]-4:C[5]-3:S[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	S[5](C[5]C[6a]N[5])(C[5,5]C[5]3)	C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(C[5]N[5]O)(S[5]C[5])	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]C[5])	S[5](C[5]C[6a]N[5])(C[5,5]C[5]3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(C[5]N[5]O)(S[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]C[5]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	90.0360	0.453	2	90.1296	0.129	3	90.1296	0.129	3	90.1296	0.129	3	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	3:3:2:2:	2:3:3:	C[5,5]-4:C[5]-3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	S[5]-2:C[5]-3:C-3:	S[5](C[5,5]N[5]2S[5])(C[5]C[5]C)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2	C[5](S[5]C[5,5])(C[5]N[5]O)(CC[6a]H)	S[5](C[5,5]N[5]2S[5])(C[5]C[5]C){1|N<2>,1|O<1>,3|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2{1|O<1>,6|C<3>}	C[5](S[5]C[5,5])(C[5]N[5]O)(CC[6a]H){1|C<3>,1|N<3>,1|S<2>}	93.2070	0.000	1	93.2070	0.000	1	93.2070	0.000	1	93.2070	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	3:3:2:2:	3:2:2:	C[5,5]-4:C[5]-3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]N[5])	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5]){6|C<3>}	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2{1|O<1>,6|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]N[5]){1|N<3>,1|S<2>,2|H<1>,3|C<3>}	89.3303	0.000	1	89.3303	0.000	1	89.7524	0.169	3	89.7524	0.169	3	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	3:3:2:2:	3:2:2:	C[5,5]-4:C[5]-3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5])	C[5,5](N[5]C[6a]N[5])2(S[5]C[5])2	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]N[5])	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5]){1|N<2>,5|C<3>}	C[5,5](N[5]C[6a]N[5])2(S[5]C[5])2{6|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]N[5]){1|N<3>,1|S<2>,2|H<1>,3|C<3>}	89.9634	0.266	2	89.9634	0.071	2	89.7524	0.169	3	89.7524	0.169	3	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	3:4:2:1:	3:2:1:	C[5,5]-4:C[5]-3:	C[5,5]-3:P[5]-4:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:	S[5](C[5,5]C[5,5]P[5]H)(C[5]C[5]H)	C[5,5](C[5,5]C[5]2)(P[5]N[5]CW)(S[5]C[5])(H)	C[5](C[5]C[5,5]H)(S[5]C[5,5])(H)	S[5](C[5,5]C[5,5]P[5]H)(C[5]C[5]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|W<6>}	C[5,5](C[5,5]C[5]2)(P[5]N[5]CW)(S[5]C[5])(H){1|C<4>,3|H<1>}	C[5](C[5]C[5,5]H)(S[5]C[5,5])(H){1|C<3>,1|H<1>,1|P<4>}	90.6048	0.000	1	90.6048	0.000	1	90.6048	0.000	1	90.6048	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	3:4:2:2:	2:3:1:	C[5,5]-4:C[5]-3:	C[5]-3:C[5]-4:S[5]-2:S[5]-2:	S[5]-2:C[5]-3:H-1:	S[5](C[5,5]C[5]2S[5])(C[5]C[5]H)	C[5,5](C[5]C[5,5]C[5])(C[5]C[5,5]HH)(S[5]C[5])2	C[5](S[5]C[5,5])(C[5]S[5]H)(H)	S[5](C[5,5]C[5]2S[5])(C[5]C[5]H){3|C<3>,3|H<1>}	C[5,5](C[5]C[5,5]C[5])(C[5]C[5,5]HH)(S[5]C[5])2{2|H<1>,4|S<2>}	C[5](S[5]C[5,5])(C[5]S[5]H)(H){1|C<3>,1|C<4>}	94.4756	0.343	2	94.4756	0.117	2	94.4756	0.117	2	94.4756	0.117	2	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:3:2:1:	3:2:1:	C[5,5]-4:C[5]-3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:	S[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]H)	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(S[5]C[5])(H)	C[5](C[5]N[5,5]H)(S[5]C[5,5])(H)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]H){1|H<1>,2|C<3>,2|C<4>}	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(S[5]C[5])(H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[5](C[5]N[5,5]H)(S[5]C[5,5])(H){1|H<1>,2|C<4>}	89.5024	0.000	1	89.5024	0.000	1	89.5024	0.000	1	89.5024	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:3:2:1:	3:2:4:	C[5,5]-4:C[5]-3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:C-4:	S[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]C)	C[5,5](C[5,5]C[5,5]C[5]S)(N[5,5]C[5]2)(S[5]C[5])(H)	C[5](C[5]N[5,5]C)(S[5]C[5,5])(CCHH)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]C){1|S<3>,4|C<4>}	C[5,5](C[5,5]C[5,5]C[5]S)(N[5,5]C[5]2)(S[5]C[5])(H){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[5](C[5]N[5,5]C)(S[5]C[5,5])(CCHH){1|H<1>,2|C<4>}	90.2111	0.000	1	90.2111	0.000	1	90.2111	0.000	1	90.2111	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:3:2:2:	2:3:1:	C[5,5]-4:C[5]-3:	C[5]-4:C[5]-3:O[5]-2:S[5]-2:	S[5]-2:N[5]-3:O-1:	S[5](C[5,5]C[5]2O[5])(C[5]N[5]O)	C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]N[5])(S[5]C[5])	C[5](S[5]C[5,5])(N[5]C[5]C)(O)	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>}	C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]O)(O[5]N[5])(S[5]C[5]){1|C<4>,1|O<1>,3|C<3>}	C[5](S[5]C[5,5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|O<2>}	93.0907	0.000	1	93.0907	0.000	1	93.0907	0.000	1	93.0907	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:3:2:2:	3:2:2:	C[5,5]-4:C[5]-3:	C[5]-4:C[5]-3:O[5]-2:S[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	S[5](C[5,5]C[5]2O[5])(C[5]C[6a]N[5])	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(O[5]N[5])(S[5]C[5])	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]O[5])	S[5](C[5,5]C[5]2O[5])(C[5]C[6a]N[5]){1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(O[5]N[5])(S[5]C[5]){3|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5,5])(N[5]O[5]){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	89.2294	0.000	1	89.2294	0.000	1	89.2294	0.000	1	89.2294	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:3:3:2:	2:3:1:	C[5,5]-4:C[5]-3:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	S[5]-2:C[5]-3:H-1:	S[5](C[5,5]C[5]2N[5])(C[5]C[5]H)	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5])	C[5](S[5]C[5,5])(C[5]N[5]C)(H)	S[5](C[5,5]C[5]2N[5])(C[5]C[5]H){1|N<3>,3|C<3>,3|C<4>}	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5](S[5]C[5,5])(C[5]N[5]C)(H){1|C<3>,2|C<4>}	90.0876	0.000	1	90.0876	0.000	1	90.0876	0.000	1	90.0876	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:2:1:	3:2:1:	C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)(S[5]C[5])(H)	C[5](N[5]C[5,5]H)(S[5]C[5,5])(S)	S[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]S){2|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HH)(S[5]C[5])(H){1|S<1>,5|H<1>}	C[5](N[5]C[5,5]H)(S[5]C[5,5])(S){2|C<4>,2|H<1>}	94.4986	0.000	1	94.4986	0.000	1	94.4986	0.000	1	94.4986	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:3:2:	2:2:1:	C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	S[5]-2:N[5]-2:S-1:	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S)	C[5,5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]N[5]O)(S[5]C[5])	C[5](S[5]C[5,5])(N[5]C[5])(S)	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>,2|H<1>}	C[5,5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]N[5]O)(S[5]C[5]){1|S<1>,2|C<4>,2|H<1>,4|C<3>}	C[5](S[5]C[5,5])(N[5]C[5])(S){1|O<1>,2|C<4>}	93.8093	0.000	1	93.8093	0.000	1	93.8093	0.000	1	93.8093	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:3:2:	2:3:1:	C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	S[5]-2:N[5]-3:S-1:	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5]O)(S[5]C[5])	C[5](S[5]C[5,5])(N[5]C[5]H)(S)	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[5]N[5]O)(S[5]C[5]){1|C<4>,1|N<3>,1|O<1>,1|S<1>,3|H<1>,4|C<3>}	C[5](S[5]C[5,5])(N[5]C[5]H)(S){1|O<1>,2|C<4>}	94.4609	0.156	2	94.4609	0.024	2	94.2820	0.108	3	93.8198	0.516	5	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:3:2:	2:3:1:	C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	S[5]-2:N[5]-3:S-1:	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S)	C[5,5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]N[5]O)(S[5]C[5])	C[5](S[5]C[5,5])(N[5]C[5]H)(S)	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>}	C[5,5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]N[5]O)(S[5]C[5]){1|S<1>,2|C<4>,3|H<1>,4|C<3>}	C[5](S[5]C[5,5])(N[5]C[5]H)(S){1|O<1>,2|C<4>}	93.9242	0.000	1	93.9242	0.000	1	94.2820	0.108	3	93.8198	0.516	5	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:3:2:	2:3:1:	C[5,5]-4:C[5]-3:	C[5]-4:C[5]-4:C[5]-3:S[5]-2:	S[5]-2:N[5]-3:O-1:	S[5](C[5,5]C[5]3)(C[5]N[5]O)	C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(C[5]N[5]O)(S[5]C[5])	C[5](S[5]C[5,5])(N[5]C[5]C)(O)	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>}	C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(C[5]N[5]O)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	C[5](S[5]C[5,5])(N[5]C[5]C)(O){1|O<1>,2|C<4>}	92.7756	0.000	1	92.7756	0.000	1	92.7756	0.000	1	93.8198	0.516	5	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:3:2:	2:3:1:	C[5,5]-4:C[5]-3:	C[5]-4:C[5]-4:C[5]-3:S[5]-2:	S[5]-2:N[5]-3:S-1:	S[5](C[5,5]C[5]3)(C[5]N[5]S)	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5])	C[5](S[5]C[5,5])(N[5]C[5]C)(S)	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>}	C[5,5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5]){1|C<4>,1|H<1>,1|S<1>,3|C<3>}	C[5](S[5]C[5,5])(N[5]C[5]C)(S){1|O<1>,2|C<4>}	93.4773	0.000	1	93.4773	0.000	1	93.4773	0.000	1	93.8198	0.516	5	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:3:2:	3:2:1:	C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]S)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(S)	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5]){1|C<4>,1|N<3>,1|O<1>,1|S<1>,2|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(S){1|O<1>,2|C<3>,2|C<4>}	93.6121	0.000	1	93.6121	0.000	1	93.6121	0.000	1	93.6121	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:3:2:	3:2:2:	C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]N)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a])	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a]){1|O<1>,2|C<3>,2|C<4>}	92.3214	0.000	1	92.3214	0.000	1	92.3214	0.000	1	92.3214	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	4:4:3:2:	3:2:3:	C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,5]C[5,5]C[5]2)(C[5]N[5]N)	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(NC[6a]H)	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>}	C[5,5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CH)(C[5]N[5]O)(S[5]C[5]){1|C<4>,1|O<1>,2|H<1>,2|N<3>,3|C<3>}	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>}	92.8590	0.000	1	92.8590	0.000	1	92.8590	0.000	1	92.8590	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,5]	C[5]	4:3:	6:4:4:2:	4:3:2:	C[5,5]-4:C[5]-3:	C[5x3,6x5,20x6]-6:C[5,5]-4:C[5]-4:S[5]-2:	C[5]-4:C[5]-3:S[5]-2:	S[5](C[5,5]C[5x3,6x5,20x6]C[5,5]C[5])(C[5]C[5]2)	C[5,5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5,5]C[5]S[5]H)(C[5]C[5]2Fe)(S[5]C[5])	C[5](C[5]C[5]2Fe)(C[5]C[5,5]H)(S[5]C[5,5])	S[5](C[5,5]C[5x3,6x5,20x6]C[5,5]C[5])(C[5]C[5]2){2|Fe<10>,1|C<6>,1|S<2>,2|H<1>,4|B<6>,4|C<4>}	C[5,5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5,5]C[5]S[5]H)(C[5]C[5]2Fe)(S[5]C[5]){3|C<4>,5|B<6>,7|H<1>}	C[5](C[5]C[5]2Fe)(C[5]C[5,5]H)(S[5]C[5,5]){1|C<6>,1|S<2>,3|C<4>,3|H<1>}	91.9158	0.000	1	91.9158	0.000	1	91.9158	0.000	1	91.9158	0.000	1	91.9701	3.756	27	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	2:3:2:2:	2:3:3:	C[5,6]-4:C[5]-3:	S[6]-2:C[6]-3:S[5]-2:S[5]-2:	S[5]-2:C[5]-3:C-3:	S[5](C[5,6]C[6]S[5]S[6])(C[5]C[5]C)	C[5,6](S[6]C[5,6,6])(C[6]S[6]O)(S[5]C[5])2	C[5](S[5]C[5,6])(C[5]S[5]C)(COO)	S[5](C[5,6]C[6]S[5]S[6])(C[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,1|S<2>}	C[5,6](S[6]C[5,6,6])(C[6]S[6]O)(S[5]C[5])2{1|H<1>,2|C<3>,2|C<4>}	C[5](S[5]C[5,6])(C[5]S[5]C)(COO){1|C<3>,1|S<2>}	92.5631	0.245	2	92.5631	0.060	2	92.5631	0.060	2	92.5631	0.060	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	3:3:2:3:	2:2:3:	C[5,6]-4:C[5]-3:	C[6,6a]-3:N[5,6]-3:S[5]-2:C-3:	N[5]-2:S[5]-2:N-3:	S[5](C[5,6]C[6,6a]N[5,6]C)(C[5]N[5]N)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO)	C[5](N[5]N[5,6])(S[5]C[5,6])(NHH)	S[5](C[5,6]C[6,6a]N[5,6]C)(C[5]N[5]N){3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5](N[5]N[5,6])(S[5]C[5,6])(NHH){3|C<3>}	87.1969	0.000	1	87.1969	0.000	1	87.1969	0.000	1	87.1969	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	3:3:3:2:	3:2:1:	C[5,6]-4:C[5]-3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:S[5]-2:	C[5,6a]-3:S[5]-2:O-1:	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6])(O)	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5]){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6])(O){1|H<1>,4|C<3>}	95.1969	0.000	1	94.9626	0.110	2	94.9626	0.110	2	95.0286	0.068	3	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	3:3:3:2:	3:2:1:	C[5,6]-4:C[5]-3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:S[5]-2:	C[5,6a]-3:S[5]-2:O-1:	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6])(O)	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O){6|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5]){2|H<1>,2|O<1>,2|O<2>,5|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6])(O){1|H<1>,4|C<3>}	94.7284	0.000	1	94.9626	0.110	2	94.9626	0.110	2	95.0286	0.068	3	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	3:3:3:2:	3:2:1:	C[5,6]-4:C[5]-3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:S[5]-2:	C[5,6a]-3:S[5]-2:S-1:	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]S)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6])(S)	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]S){6|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5]){1|O<2>,1|S<1>,3|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6])(S){1|H<1>,4|C<3>}	95.1604	0.000	1	95.1604	0.000	1	95.1604	0.000	1	95.0286	0.068	3	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	3:3:3:2:	3:2:2:	C[5,6]-4:C[5]-3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:S[5]-2:	C[5,6a]-3:S[5]-2:N-2:	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]N)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6])(NN)	S[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]N){6|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(S[5]C[5]){1|N<2>,1|O<2>,3|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5,6])(NN){1|H<1>,4|C<3>}	94.1101	0.104	3	94.1101	0.011	3	94.1101	0.011	3	93.4014	2.016	4	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	3:3:3:2:	3:2:2:	C[5,6]-4:C[5]-3:	C[5a,6]-3:N[5]-3:N[6]-3:S[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	S[5](C[5,6]C[5a,6]N[5]N[6])(C[5]C[6a]N[5])	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5])	C[5](C[6a]C[6a]2)(S[5]C[5,6])(N[5]N[5])	S[5](C[5,6]C[5a,6]N[5]N[6])(C[5]C[6a]N[5]){1|C<4>,6|C<3>}	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5]){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5,6])(N[5]N[5]){1|N<3>,2|H<1>,4|C<3>}	91.2751	0.000	1	91.2751	0.000	1	91.2751	0.000	1	93.4014	2.016	4	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	3:4:3:2:	2:2:3:	C[5,6]-4:C[5]-3:	C[6]-3:C[6]-4:N[5]-3:S[5]-2:	S[5]-2:N[5]-2:N-3:	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N)	C[5,6](C[6]C[6,6]H)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5])	C[5](S[5]C[5,6])(N[5]N[5])(NCH)	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N){1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[6]C[6,6]H)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5]){1|N<3>,2|C<4>,2|H<1>}	C[5](S[5]C[5,6])(N[5]N[5])(NCH){1|C<4>,2|C<3>}	89.8622	0.000	1	89.8622	0.000	1	89.8622	0.000	1	89.8622	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	3:4:4:2:	2:3:2:	C[5,6]-4:C[5]-3:	C[6,6a]-3:C[5]-4:C[6]-4:S[5]-2:	S[5]-2:N[5]-3:N-2:	S[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]N)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]N[5]HH)(C[6]C[6]CH)(S[5]C[5])	C[5](S[5]C[5,6])(N[5]C[5]S)(NC[6a])	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>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]N[5]HH)(C[6]C[6]CH)(S[5]C[5]){1|C<4>,1|N<2>,1|S<4>,2|C<3>,3|H<1>}	C[5](S[5]C[5,6])(N[5]C[5]S)(NC[6a]){1|C<3>,1|C<4>,2|H<1>}	93.6684	0.000	1	93.6684	0.000	1	93.6684	0.000	1	93.6684	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:2:2:1:	2:2:1:	C[5,6]-4:C[5]-3:	C[5,6]-4:S[5]-2:S[6]-2:Cl-1:	S[5]-2:S[5]-2:O-1:	S[5](C[5,6]C[5,6]S[6]Cl)(C[5]S[5]O)	C[5,6](C[5,6]S[5]S[6]Cl)(S[5]C[5])(S[6]C[6])(Cl)	C[5](S[5]C[5,6])2(O)	S[5](C[5,6]C[5,6]S[6]Cl)(C[5]S[5]O){1|Cl<1>,1|C<3>,1|S<2>}	C[5,6](C[5,6]S[5]S[6]Cl)(S[5]C[5])(S[6]C[6])(Cl){1|Cl<1>,1|C<4>,1|O<1>}	C[5](S[5]C[5,6])2(O){2|Cl<1>,2|S<2>}	94.5661	0.000	1	95.0959	0.561	2	95.0959	0.561	2	95.0959	0.561	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:2:2:1:	2:2:1:	C[5,6]-4:C[5]-3:	C[5,6]-4:S[5]-2:S[6]-2:Cl-1:	S[5]-2:S[5]-2:O-1:	S[5](C[5,6]C[5,6]S[6]Cl)(C[5]S[5]O)	C[5,6](C[5,6]S[5]S[6]Cl)(S[5]C[5])(S[6]C[6])(Cl)	C[5](S[5]C[5,6])2(O)	S[5](C[5,6]C[5,6]S[6]Cl)(C[5]S[5]O){1|Cl<1>,1|C<4>,1|S<2>}	C[5,6](C[5,6]S[5]S[6]Cl)(S[5]C[5])(S[6]C[6])(Cl){2|Cl<1>,1|C<3>,1|O<1>}	C[5](S[5]C[5,6])2(O){2|Cl<1>,2|S<2>}	95.6256	0.000	1	95.0959	0.561	2	95.0959	0.561	2	95.0959	0.561	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:2:2:1:	2:2:2:	C[5,6]-4:C[5]-3:	C[5,6]-4:O[6]-2:S[5]-2:H-1:	O[5]-2:S[5]-2:N-2:	S[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]N)	C[5,6](C[5,6]C[6]O[5]H)(O[6]C[6])(S[5]C[5])(H)	C[5](O[5]C[5,6])(S[5]C[5,6])(NC[5a])	S[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]N){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(O[6]C[6])(S[5]C[5])(H){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	C[5](O[5]C[5,6])(S[5]C[5,6])(NC[5a]){1|C<4>,1|O<2>,2|H<1>}	89.0870	0.000	1	89.0870	0.000	1	89.0870	0.000	1	89.0870	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:2:2:1:	2:2:4:	C[5,6]-4:C[5]-3:	C[5,6]-4:O[6]-2:S[5]-2:H-1:	N[5]-2:S[5]-2:C-4:	S[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)	C[5,6](C[5,6]C[6a]N[5]O[6])(O[6]C[6,6a])(S[5]C[5])(H)	C[5](N[5]C[5,6])(S[5]C[5,6])(CH3)	S[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C){1|O<2>,2|C<3>}	C[5,6](C[5,6]C[6a]N[5]O[6])(O[6]C[6,6a])(S[5]C[5])(H){1|C<4>,4|C<3>}	C[5](N[5]C[5,6])(S[5]C[5,6])(CH3){1|C<3>,1|H<1>,2|O<2>}	88.8532	0.000	1	88.8532	0.000	1	88.8532	0.000	1	88.8532	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:2:2:2:	2:3:1:	C[5,6]-4:C[5]-3:	C[5,6]-4:O[6]-2:S[5]-2:S[5]-2:	S[5]-2:C[5]-3:H-1:	S[5](C[5,6]C[5,6]O[6]S[5])(C[5]C[5]H)	C[5,6](C[5,6]O[6]S[5]2)(O[6]C[6,6a])(S[5]C[5])2	C[5](S[5]C[5,6])(C[5]S[5]H)(H)	S[5](C[5,6]C[5,6]O[6]S[5])(C[5]C[5]H){1|C<3>,1|H<1>,1|O<2>,2|S<2>}	C[5,6](C[5,6]O[6]S[5]2)(O[6]C[6,6a])(S[5]C[5])2{2|H<1>,4|C<3>}	C[5](S[5]C[5,6])(C[5]S[5]H)(H){1|C<4>,1|O<2>}	94.4648	0.293	15	94.4648	0.086	15	94.4648	0.086	15	94.4648	0.086	15	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:1:	2:2:4:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-3:S[5]-2:H-1:	N[5]-2:S[5]-2:C-4:	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C)	C[5,6](C[5,6]C[6,6a]N[5]C)(C[6]N[6]O)(S[5]C[5])(H)	C[5](N[5]C[5,6])(S[5]C[5,6])(CH3)	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]C){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5,6](C[5,6]C[6,6a]N[5]C)(C[6]N[6]O)(S[5]C[5])(H){1|C<4>,1|H<1>,2|C<3>}	C[5](N[5]C[5,6])(S[5]C[5,6])(CH3){1|C<4>,1|H<1>,2|C<3>}	88.7818	0.021	2	88.7818	0.000	2	88.7818	0.000	2	88.7818	0.000	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:1:	3:2:1:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-3:S[5]-2:H-1:	C[5]-3:S[5]-2:O-1:	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]Cl)(S[5]C[5])(H)	C[5](C[5]C[5,6]C[5])(S[5]C[5,6])(O)	S[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O){1|Cl<1>,1|H<1>,3|C<3>}	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]Cl)(S[5]C[5])(H){2|Cl<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6]C[5])(S[5]C[5,6])(O){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	92.3643	0.000	1	92.3643	0.000	1	92.3643	0.000	1	92.3643	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:1:	3:2:3:	C[5,6]-4:C[5]-3:	C[5,5,6]-4:C[6]-3:S[5]-2:H-1:	N[5,5]-3:S[5]-2:C-3:	S[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C)	C[5,6](C[5,5,6]N[5,5]C[5]C[6])(C[6]C[6]H)(S[5]C[5])(H)	C[5](N[5,5]C[5,5,6]B[5])(S[5]C[5,6])(CC[6a]C)	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>}	C[5,6](C[5,5,6]N[5,5]C[5]C[6])(C[6]C[6]H)(S[5]C[5])(H){1|B<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	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>}	90.6588	0.162	2	90.6588	0.026	2	90.6588	0.026	2	90.6588	0.026	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:4:	3:2:2:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]N[5])	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3)	C[5](C[6a]C[6a]2)(N[5]C[5,6])(S[5]C[5,6])	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]N[5]){1|C<4>,1|S<2>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3){1|N<2>,1|S<2>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5,6])(S[5]C[5,6]){2|C<4>,2|H<1>,3|C<3>}	90.5861	0.000	1	89.7554	1.380	2	89.7554	1.380	2	89.7554	1.380	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:4:	3:2:2:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]N[5])	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3)	C[5](C[6a]C[6a]2)(N[5]C[5,6])(S[5]C[5,6])	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]N[5]){1|C<4>,1|S<2>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5a,6]N[5])(S[5]C[5])(CH3){2|N<2>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5,6])(S[5]C[5,6]){2|C<4>,2|H<1>,3|C<3>}	88.9247	0.000	1	89.7554	1.380	2	89.7554	1.380	2	89.7554	1.380	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:4:	3:2:4:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5]-3:S[5]-2:C-4:	S[5](C[5,6]C[5,6]2C)(C[5]C[5]C)	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C[5](C[5]C[5,6]H)(S[5]C[5,6])(CH3)	S[5](C[5,6]C[5,6]2C)(C[5]C[5]C){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5]C[5,6]H)(S[5]C[5,6])(CH3){1|C<3>,2|C<4>}	91.6867	0.097	2	91.6867	0.009	2	91.6867	0.009	2	91.6867	0.009	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:4:	3:3:2:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5])	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CCHH)	C[5](C[5]C[5,6]H)(C[6a]C[6a]2)(S[5]C[5,6])	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C[5](C[5]C[5,6]H)(C[6a]C[6a]2)(S[5]C[5,6]){2|C<4>,2|H<1>,3|C<3>}	92.4293	0.335	2	92.4293	0.112	2	91.9852	0.301	4	91.8786	0.152	8	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:4:	3:3:2:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5])	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C[5](C[5]C[5,6]C)(C[6a]C[6a]2)(S[5]C[5,6])	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5]){1|S<2>,2|C<4>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){2|C<4>,4|C<3>}	C[5](C[5]C[5,6]C)(C[6a]C[6a]2)(S[5]C[5,6]){2|C<4>,2|H<1>,3|C<3>}	91.5410	0.021	2	91.5410	0.000	2	91.9852	0.301	4	91.8786	0.152	8	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:3:2:4:	3:3:2:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C[6a]-3:C[5]-3:S[5]-2:	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5])	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6]H)(S[5]C[5,6])	S[5](C[5,6]C[5,6]2C)(C[5]C[6a]C[5]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6]H)(S[5]C[5,6]){1|H<1>,2|C<4>,4|C<3>}	91.7720	0.156	4	91.7720	0.024	4	91.7720	0.024	4	91.8786	0.152	8	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:2:1:	2:2:1:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	O[5]-2:S[5]-2:S-1:	S[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]S)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]C[5])(H)	C[5](O[5]C[5,6])(S[5]C[5,6])(S)	S[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]S){2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]C[5])(H){1|C<3>,1|C<4>,1|S<1>,3|H<1>}	C[5](O[5]C[5,6])(S[5]C[5,6])(S){1|H<1>,3|C<4>}	89.2149	0.000	1	89.2149	0.000	1	89.2149	0.000	1	89.2149	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:2:1:	2:2:2:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	N[5]-2:S[5]-2:N-2:	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)	C[5,6](C[5,6]N[5a,6]N[5]H)(C[6]N[6]CH)(S[5]C[5])(H)	C[5](N[5]C[5,6])(S[5]C[5,6])(NH)	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N){1|C<4>,2|H<1>,2|N<3>}	C[5,6](C[5,6]N[5a,6]N[5]H)(C[6]N[6]CH)(S[5]C[5])(H){1|H<1>,1|N<2>,2|C<3>}	C[5](N[5]C[5,6])(S[5]C[5,6])(NH){1|C<4>,1|N<3>,2|H<1>}	88.9033	0.000	2	88.9033	0.000	2	88.9033	0.000	2	88.9033	0.000	2	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:2:1:	2:2:3:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)	C[5,6](C[5,6]N[5a,6]N[5]H)(C[6]N[6]CH)(S[5]C[5])(H)	C[5](N[5]C[5,6])(S[5]C[5,6])(NHH)	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	C[5,6](C[5,6]N[5a,6]N[5]H)(C[6]N[6]CH)(S[5]C[5])(H){1|N<3>,2|C<3>}	C[5](N[5]C[5,6])(S[5]C[5,6])(NHH){1|C<4>,1|N<3>,2|H<1>}	88.7767	0.074	4	88.8934	0.109	15	88.9274	0.121	16	88.9274	0.121	16	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:2:1:	2:2:3:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)	C[5,6](C[5,6]N[5a,6]N[5]H)(C[6]N[6]CH)(S[5]C[5])(H)	C[5](N[5]C[5,6])(S[5]C[5,6])(NHH)	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N){1|C<4>,2|H<1>,2|N<3>}	C[5,6](C[5,6]N[5a,6]N[5]H)(C[6]N[6]CH)(S[5]C[5])(H){1|H<1>,1|N<3>,2|C<3>}	C[5](N[5]C[5,6])(S[5]C[5,6])(NHH){1|C<4>,1|N<3>,2|H<1>}	88.9358	0.380	11	88.8934	0.109	15	88.9274	0.121	16	88.9274	0.121	16	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:2:1:	2:2:3:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)	C[5,6](C[5,6]N[5a,6]N[5]H)(C[6]N[6]HH)(S[5]C[5])(H)	C[5](N[5]C[5,6])(S[5]C[5,6])(NHH)	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N){2|N<3>,3|H<1>}	C[5,6](C[5,6]N[5a,6]N[5]H)(C[6]N[6]HH)(S[5]C[5])(H){1|H<1>,1|N<3>,2|C<3>}	C[5](N[5]C[5,6])(S[5]C[5,6])(NHH){1|C<4>,1|N<3>,2|H<1>}	89.4378	0.000	1	89.4378	0.000	1	88.9274	0.121	16	88.9274	0.121	16	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:2:1:	3:2:1:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]S)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(S[5]C[5])(H)	C[5](N[5]C[5,6]S)(S[5]C[5,6])(S)	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>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(S[5]C[5])(H){1|C<4>,1|S<1>,1|S<4>,4|H<1>}	C[5](N[5]C[5,6]S)(S[5]C[5,6])(S){2|C<4>,2|H<1>}	93.1307	0.000	1	93.1307	0.000	1	93.1307	0.000	1	93.1307	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:2:1:	3:2:2:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N)	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(S[5]C[5])(H)	C[5](N[5]C[5,6]S)(S[5]C[5,6])(NC[6a])	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>}	C[5,6](C[5,6]C[6]N[5]H)(C[6]C[6]HH)(S[5]C[5])(H){1|C<4>,1|N<2>,1|S<4>,4|H<1>}	C[5](N[5]C[5,6]S)(S[5]C[5,6])(NC[6a]){2|C<4>,2|H<1>}	89.7423	0.000	1	89.7423	0.000	1	89.7423	0.000	1	89.7423	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:2:4:	3:2:1:	C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:S[5]-2:C-4:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]S)	C[5,6](C[5,6]C[6]N[5]O)(C[6]C[6a]C[6]H)(S[5]C[5])(CH3)	C[5](N[5]C[5,6]C[6a])(S[5]C[5,6])(S)	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>}	C[5,6](C[5,6]C[6]N[5]O)(C[6]C[6a]C[6]H)(S[5]C[5])(CH3){1|S<1>,4|C<3>,4|H<1>}	C[5](N[5]C[5,6]C[6a])(S[5]C[5,6])(S){1|O<2>,2|C<3>,3|C<4>}	91.9858	0.000	1	91.9858	0.000	1	91.9858	0.000	1	91.9858	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:3:2:	2:2:3:	C[5,6]-4:C[5]-3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	S[5]-2:N[5]-2:N-3:	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N)	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5])	C[5](S[5]C[5,6])(N[5]N[5])(NCH)	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N){1|C<3>,3|C<4>,3|H<1>}	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5]){1|C<4>,1|N<3>,4|H<1>}	C[5](S[5]C[5,6])(N[5]N[5])(NCH){1|C<3>,2|C<4>}	88.2225	0.956	4	88.2225	0.914	4	88.8195	1.022	7	88.8195	1.022	7	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:3:2:	2:2:3:	C[5,6]-4:C[5]-3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	S[5]-2:N[5]-2:N-3:	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N)	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5])	C[5](S[5]C[5,6])(N[5]N[5])(NCH)	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5]){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C[5](S[5]C[5,6])(N[5]N[5])(NCH){1|C<3>,2|C<4>}	89.4337	0.000	1	89.6154	0.033	3	88.8195	1.022	7	88.8195	1.022	7	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:3:2:	2:2:3:	C[5,6]-4:C[5]-3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	S[5]-2:N[5]-2:N-3:	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N)	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5])	C[5](S[5]C[5,6])(N[5]N[5])(NCH)	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N){1|C<3>,2|C<4>,4|H<1>}	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5]){1|N<3>,2|C<4>,3|H<1>}	C[5](S[5]C[5,6])(N[5]N[5])(NCH){1|C<3>,2|C<4>}	89.7063	0.126	2	89.6154	0.033	3	88.8195	1.022	7	88.8195	1.022	7	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:3:2:	2:3:1:	C[5,6]-4:C[5]-3:	C[6]-4:C[6]-4:C[5]-3:S[5]-2:	S[5]-2:N[5]-3:O-1:	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)	C[5,6](C[6]C[6a]C[6]H)2(C[5]N[5]O)(S[5]C[5])	C[5](S[5]C[5,6])(N[5]C[5]H)(O)	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>}	C[5,6](C[6]C[6a]C[6]H)2(C[5]N[5]O)(S[5]C[5]){1|H<1>,1|O<1>,3|C<2>,5|C<3>}	C[5](S[5]C[5,6])(N[5]C[5]H)(O){1|O<1>,2|C<4>}	91.2339	0.063	2	91.2339	0.004	2	91.2339	0.004	2	92.1350	2.438	3	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:3:2:	2:3:1:	C[5,6]-4:C[5]-3:	C[6]-4:C[6]-4:C[5]-3:S[5]-2:	S[5]-2:N[5]-3:S-1:	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]S)	C[5,6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(S[5]C[5])	C[5](S[5]C[5,6])(N[5]C[5]C)(S)	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>}	C[5,6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(S[5]C[5]){1|C<4>,1|S<1>,3|C<3>,3|H<1>}	C[5](S[5]C[5,6])(N[5]C[5]C)(S){1|O<1>,2|C<4>}	93.9372	0.000	1	93.9372	0.000	1	93.9372	0.000	1	92.1350	2.438	3	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5,6]	C[5]	4:3:	4:4:3:2:	3:2:1:	C[5,6]-4:C[5]-3:	C[6]-4:C[6]-4:C[5]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6]C[5]C[6]2)(C[5]N[5]S)	C[5,6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(S[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]C[5,6])(S)	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>}	C[5,6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(S[5]C[5]){1|S<1>,4|C<3>,4|H<1>}	C[5](N[5]C[6a]C[5])(S[5]C[5,6])(S){1|O<1>,2|C<3>,2|C<4>}	93.7736	0.000	1	93.7736	0.000	1	93.7736	0.000	1	93.7736	0.000	1	91.4252	6.061	81	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5]	3:4:	2:2:1:1:	3:2:2:	C[5,5]-3:C[5]-4:	S[5]-2:S[5]-2:H-1:H-1:	C[5,5]-3:S[5]-2:S[5]-2:	S[5](C[5,5]C[5,5]S[5])(C[5]S[5]HH)	C[5](S[5]C[5,5])2(H)2	C[5,5](C[5,5]S[5]2)(S[5]C[5])2	S[5](C[5,5]C[5,5]S[5])(C[5]S[5]HH){1|C<3>,1|S<2>}	C[5](S[5]C[5,5])2(H)2{2|S<2>}	C[5,5](C[5,5]S[5]2)(S[5]C[5])2{1|C<3>,2|H<1>}	91.5352	1.202	4	91.5352	1.446	4	91.5352	1.446	4	91.5352	1.446	4	91.6737	1.430	8	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5]	3:4:	3:2:2:4:	3:2:2:	C[5,5]-3:C[5]-4:	C[6a]-3:S[5]-2:S[5]-2:C-4:	C[5,5]-3:S[5]-2:S[5]-2:	S[5](C[5,5]C[5,5]S[5])(C[5]C[6a]S[5]C)	C[5](C[6a]C[6a]2)(S[5]C[5,5])2(CC[6a]HH)	C[5,5](C[5,5]S[5]2)(S[5]C[5])2	S[5](C[5,5]C[5,5]S[5])(C[5]C[6a]S[5]C){1|S<2>,3|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[5,5])2(CC[6a]HH){2|C<3>,2|H<1>,2|S<2>}	C[5,5](C[5,5]S[5]2)(S[5]C[5])2{1|C<3>,1|C<4>,1|S<1>}	92.5393	0.321	2	92.5393	0.103	2	92.5393	0.103	2	92.5393	0.103	2	91.6737	1.430	8	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5]	3:4:	3:3:2:1:	3:3:2:	C[5,5]-3:C[5]-4:	C[5]-3:C[6a]-3:S[5]-2:H-1:	N[5,5]-3:C[5]-3:S[5]-2:	S[5](C[5,5]N[5,5]C[5])(C[5]C[6a]C[5]H)	C[5](C[5]N[5,5]O)(C[6a]C[6a]2)(S[5]C[5,5])(H)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5,5]C)(S[5]C[5])	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>}	C[5](C[5]N[5,5]O)(C[6a]C[6a]2)(S[5]C[5,5])(H){1|C<4>,2|H<1>,3|C<3>}	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>}	92.3695	0.000	1	92.3695	0.000	1	92.3695	0.000	1	92.3695	0.000	1	91.6737	1.430	8	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,5]	3:4:	4:2:1:1:	3:3:2:	C[5,5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,5]-3:N[5]-3:S[5]-2:	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)	C[5](C[5]N[5,5]HH)(S[5]C[5,5])(H)2	C[5,5](N[5,5]C[5]2)(N[5]C[5]H)(S[5]C[5])	S[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH){2|C<4>,3|H<1>}	C[5](C[5]N[5,5]HH)(S[5]C[5,5])(H)2{1|C<4>,1|N<3>}	C[5,5](N[5,5]C[5]2)(N[5]C[5]H)(S[5]C[5]){1|C<3>,7|H<1>}	89.8009	0.000	1	89.8009	0.000	1	89.8009	0.000	1	89.8009	0.000	1	91.6737	1.430	8	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	2:2:4:1:	3:2:2:	C[5,6]-3:C[5]-4:	S[5]-2:S[5]-2:P-4:H-1:	C[5,6]-3:S[5]-2:S[6]-2:	S[5](C[5,6]C[5,6]S[6])(C[5]S[5]HP)	C[5](S[5]C[5,6])2(PO3)(H)	C[5,6](C[5,6]S[5]S[6])(S[5]C[5])(S[6]C[6])	S[5](C[5,6]C[5,6]S[6])(C[5]S[5]HP){1|C<4>,1|S<2>}	C[5](S[5]C[5,6])2(PO3)(H){2|S<2>}	C[5,6](C[5,6]S[5]S[6])(S[5]C[5])(S[6]C[6]){1|C<4>,1|P<4>,3|H<1>}	94.3431	0.460	6	94.3431	0.212	6	94.3431	0.212	6	94.3431	0.212	6	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	3:2:1:1:	3:2:2:	C[5,6]-3:C[5]-4:	C[5]-3:S[5]-2:H-1:H-1:	N[5,6]-3:N[6]-2:S[5]-2:	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)	C[5](C[5]N[5,6]O)(S[5]C[5,6])(H)2	C[5,6](N[5,6]C[5,6]C[5])(N[6]N[6])(S[5]C[5])	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]N[5,6]O)(S[5]C[5,6])(H)2{1|C<4>,1|N<2>}	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>}	91.9317	0.000	1	91.9317	0.000	1	91.8826	0.005	2	91.8826	0.005	2	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	3:2:1:1:	3:2:2:	C[5,6]-3:C[5]-4:	C[5]-3:S[5]-2:H-1:H-1:	N[5,6]-3:N[6]-2:S[5]-2:	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)	C[5](C[5]N[5,6]O)(S[5]C[5,6])(H)2	C[5,6](N[5,6]C[5]N[6])(N[6]C[5,6])(S[5]C[5])	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]N[5,6]O)(S[5]C[5,6])(H)2{1|N<2>,1|N<3>}	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>}	91.8335	0.000	1	91.8335	0.000	1	91.8826	0.005	2	91.8826	0.005	2	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	4:2:1:1:	3:2:2:	C[5,6]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6]-3:N[6]-2:S[5]-2:	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2	C[5,6](N[5,6]C[5]S[6])(N[6]C[6])(S[5]C[5])	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH){1|C<3>,1|S<4>,2|H<1>}	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2{1|N<2>,1|S<4>}	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>}	92.3843	0.000	1	92.3843	0.000	1	92.4290	0.004	2	92.4290	0.004	2	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	4:2:1:1:	3:2:2:	C[5,6]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6]-3:N[6]-2:S[5]-2:	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2	C[5,6](N[5,6]C[6,6]C[5])(N[6]C[6,6])(S[5]C[5])	S[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH){2|C<4>,2|H<1>}	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2{1|C<4>,1|N<2>}	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>}	92.4738	0.000	1	92.4738	0.000	1	92.4290	0.004	2	92.4290	0.004	2	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	4:2:1:1:	3:3:2:	C[5,6]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)	C[5](C[5]N[5,6]CH)(S[5]C[5,6])(H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]N)(S[5]C[5])	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>}	C[5](C[5]N[5,6]CH)(S[5]C[5,6])(H)2{2|C<3>}	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>}	92.5383	0.000	1	92.5383	0.000	1	91.5096	0.488	7	91.5096	0.488	7	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	4:2:1:1:	3:3:2:	C[5,6]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)	C[5](C[5]N[5,6]C[5]H)(S[5]C[5,6])(H)2	C[5,6](N[5,6]C[6,6a]C[5])(C[6]C[6]H)(S[5]C[5])	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH){2|H<1>,3|C<3>}	C[5](C[5]N[5,6]C[5]H)(S[5]C[5,6])(H)2{1|N<3>,3|C<3>}	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>}	90.8474	0.414	2	90.8474	0.171	2	91.5096	0.488	7	91.5096	0.488	7	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	4:2:1:1:	3:3:2:	C[5,6]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]C)(S[5]C[5])	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2{2|C<3>}	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>}	91.7374	0.000	1	91.7374	0.000	1	91.5096	0.488	7	91.5096	0.488	7	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	4:2:1:1:	3:3:2:	C[5,6]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2	C[5,6](N[5,6]C[6,6]C[5])(C[6]C[6]C)(S[5]C[5])	S[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5,6]HH)(S[5]C[5,6])(H)2{2|C<3>}	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>}	91.5322	0.620	3	91.5322	0.385	3	91.5096	0.488	7	91.5096	0.488	7	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5,6]	3:4:	4:3:2:1:	4:3:2:	C[5,6]-3:C[5]-4:	C[5]-4:C[6a]-3:S[5]-2:H-1:	C[6]-4:C[5,6]-3:S[5]-2:	S[5](C[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(S[5]C[5,6])(H)	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]C[6])(S[5]C[5])	S[5](C[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H){2|C<4>,3|C<3>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(S[5]C[5,6])(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[6]C[6a]C[6]H)(C[5,6]C[5]C[6])(S[5]C[5]){1|S<4>,5|C<3>,5|H<1>}	91.9746	1.206	2	91.9746	1.454	2	91.9746	1.454	2	91.9746	1.454	2	92.5894	1.882	19	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	3:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-3:S[5]-2:H-1:H-1:	C[5]-3:N[6]-3:S[5]-2:	S[5](C[5]C[5]N[6])(C[5]C[5]HH)	C[5](C[5]C[5]O)(S[5]C[5])(H)2	C[5](C[5]C[5]C)(N[6]C[6]2)(S[5]C[5])	S[5](C[5]C[5]N[6])(C[5]C[5]HH){1|C<2>,1|O<1>,2|C<4>}	C[5](C[5]C[5]O)(S[5]C[5])(H)2{1|C<2>,1|N<3>}	C[5](C[5]C[5]C)(N[6]C[6]2)(S[5]C[5]){1|O<1>,2|C<4>,6|H<1>}	93.1540	0.000	1	93.1540	0.000	1	93.1540	0.000	1	93.1540	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	3:2:4:2:	3:2:2:	C[5]-3:C[5]-4:	C[5]-3:S[5]-2:C-4:O-2:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]CO)	C[5](C[5]N[5]O)(S[5]C[5])(CBrHH)(OH)	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]CO){1|O<1>,2|C<3>}	C[5](C[5]N[5]O)(S[5]C[5])(CBrHH)(OH){1|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	90.8703	0.000	1	90.8703	0.000	1	90.8703	0.000	1	90.8703	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	3:2:4:4:	3:2:2:	C[5]-3:C[5]-4:	C[5]-3:S[5]-2:C-4:C-4:	C[5a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[5a]N[5])(C[5]C[5]CC)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])	S[5](C[5]C[5a]N[5])(C[5]C[5]CC){1|N<2>,1|O<1>,1|S<2>}	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2{1|C<3>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5]){1|O<1>,2|C<3>,2|C<4>}	90.0058	0.181	4	90.0058	0.033	4	90.0058	0.033	4	90.0058	0.033	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:S[5]-2:	S[5](C[5]C[5]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]2)(S[5]C[5])2	S[5](C[5]C[5]S[5])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[5]C[5]2)(S[5]C[5])2{1|C<4>,1|N<3>,2|O<1>,4|H<1>}	96.1477	0.153	2	96.0179	0.384	4	95.8657	0.615	10	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:S[5]-2:	S[5](C[5]C[5]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]2)(S[5]C[5])2	S[5](C[5]C[5]S[5])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[5]C[5]2)(S[5]C[5])2{2|C<4>,2|O<1>,4|H<1>}	95.8881	1.030	2	96.0179	0.384	4	95.8657	0.615	10	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:S[5]-2:	S[5](C[5]C[5]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[5]S[5]2)(S[5]C[5])2	S[5](C[5]C[5]S[5])(C[5]C[5]HH){2|H<1>,2|S<2>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[5]S[5]2)(S[5]C[5])2{2|C<3>,4|H<1>}	95.7643	0.919	6	95.7643	0.845	6	95.8657	0.615	10	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[5a]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])	S[5](C[5]C[5a]N[5])(C[5]C[5]HH){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5]){3|C<3>,3|H<1>}	88.1616	0.000	1	88.1616	0.000	1	88.1616	0.000	1	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6]-3:S[5]-2:S[5]-2:	S[5](C[5]C[6]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[6]C[5,6]C[6])(S[5]C[5])2	S[5](C[5]C[6]S[5])(C[5]C[5]HH){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[6]C[5,6]C[6])(S[5]C[5])2{1|C<3>,1|O<1>,2|C<4>,5|H<1>}	95.7987	1.003	2	95.7987	1.006	2	96.1587	0.265	14	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6]-3:S[5]-2:S[5]-2:	S[5](C[5]C[6]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[6]C[6,6]C[6])(S[5]C[5])2	S[5](C[5]C[6]S[5])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[6]C[6,6]C[6])(S[5]C[5])2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	96.6504	0.170	2	96.6504	0.029	2	96.1587	0.265	14	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6]-3:S[5]-2:S[5]-2:	S[5](C[5]C[6]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[6]C[6]2)(S[5]C[5])2	S[5](C[5]C[6]S[5])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[6]C[6]2)(S[5]C[5])2{1|C<3>,1|N<3>,2|O<1>,4|H<1>}	95.7645	0.522	2	96.1324	0.185	10	96.1587	0.265	14	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6]-3:S[5]-2:S[5]-2:	S[5](C[5]C[6]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[6]C[6]2)(S[5]C[5])2	S[5](C[5]C[6]S[5])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[6]C[6]2)(S[5]C[5])2{1|C<3>,1|O<1>,1|O<2>,5|H<1>}	96.1674	0.476	4	96.1324	0.185	10	96.1587	0.265	14	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6]-3:S[5]-2:S[5]-2:	S[5](C[5]C[6]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[6]C[6]2)(S[5]C[5])2	S[5](C[5]C[6]S[5])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[6]C[6]2)(S[5]C[5])2{1|C<4>,1|N<3>,2|O<1>,4|H<1>}	96.4710	0.165	2	96.1324	0.185	10	96.1587	0.265	14	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6]-3:S[5]-2:S[5]-2:	S[5](C[5]C[6]S[5])(C[5]C[5]HH)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](C[6]C[6]2)(S[5]C[5])2	S[5](C[5]C[6]S[5])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[6]C[6]2)(S[5]C[5])2{2|C<3>,2|O<1>,4|H<1>}	96.0918	0.418	2	96.1324	0.185	10	96.1587	0.265	14	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]C[5]N[5]C)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<4>,3|C<3>}	C[5](C[5]C[5]N[5]C)(S[5]C[5])(H)2{1|C<4>,1|N<2>,2|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,3|C<3>,4|H<1>}	90.5991	0.440	3	90.5991	0.194	3	90.0508	0.892	10	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]C[5]N[5]H)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	90.3194	1.314	2	90.3194	1.725	2	90.0508	0.892	10	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(H)2	C[5](C[6a]C[6a]N[6a])(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(H)2{3|C<3>}	C[5](C[6a]C[6a]N[6a])(N[5]C[5])(S[5]C[5]){3|C<3>,4|H<1>}	88.3172	0.000	1	88.3172	0.000	1	90.0508	0.892	10	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]CC)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<4>,3|C<3>}	C[5](C[5]N[5]CC)(S[5]C[5])(H)2{1|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,3|C<3>,4|H<1>}	89.6915	0.735	3	89.6915	0.541	3	90.0508	0.892	10	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){2|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){2|C<3>,6|H<1>}	90.6809	0.000	1	90.6809	0.000	1	90.0508	0.892	10	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[4]-3:N[5]-2:S[5]-2:	S[5](C[5]N[4]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[4]C[4]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]N[4]N[5])(C[5]C[5]HH){2|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|N<3>}	C[5](N[4]C[4]2)(N[5]C[5])(S[5]C[5]){1|C<4>,8|H<1>}	88.7992	0.000	1	88.7992	0.000	1	88.7992	0.000	1	93.9541	9.545	36	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5,6]-4:S[5]-2:H-1:H-1:	C[5,6]-3:C[6a]-3:S[5]-2:	S[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)	C[5](C[5,6]C[5,6]C[6]C)(S[5]C[5])(H)2	C[5](C[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(S[5]C[5])	S[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH){1|C<4>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]C)(S[5]C[5])(H)2{1|N<3>,1|O<1>,2|C<3>}	C[5](C[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(S[5]C[5]){1|C<4>,4|H<1>,5|C<3>}	90.2541	0.000	1	90.2541	0.000	1	90.2541	0.000	1	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-3:N[5]-3:S[5]-2:	S[5](C[5]C[5]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](C[5]N[5]S[5])(N[5]C[5]Fe)(S[5]C[5])	S[5](C[5]C[5]N[5])(C[5]C[5]HH){1|Fe<6>,1|N<3>,1|S<2>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|Fe<6>,1|C<3>}	C[5](C[5]N[5]S[5])(N[5]C[5]Fe)(S[5]C[5]){2|C<4>,4|H<1>}	88.7843	0.578	18	88.7843	0.334	18	88.7843	0.334	18	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6]-3:N[5]-3:S[5]-2:	S[5](C[5]C[6]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](C[6]C[6]N[6])(N[5]C[5]Co)(S[5]C[5])	S[5](C[5]C[6]N[5])(C[5]C[5]HH){1|Co<5>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|Co<5>,1|C<3>}	C[5](C[6]C[6]N[6])(N[5]C[5]Co)(S[5]C[5]){1|C<4>,2|C<3>,4|H<1>}	89.5741	0.352	3	89.5741	0.124	3	89.5741	0.124	3	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:S[5]-2:	S[5](C[5]C[6a]C[5])(C[5]C[5]HH)	C[5](C[5]C[5]CH)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(S[5]C[5])	S[5](C[5]C[6a]C[5])(C[5]C[5]HH){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5]CH)(S[5]C[5])(H)2{2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(S[5]C[5]){1|C<4>,2|C<3>,5|H<1>}	91.1875	0.000	1	91.1875	0.000	1	91.7568	0.648	2	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:C[5]-3:S[5]-2:	S[5](C[5]C[6a]C[5])(C[5]C[5]HH)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(S[5]C[5])	S[5](C[5]C[6a]C[5])(C[5]C[5]HH){1|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(H)2{4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]C)(S[5]C[5]){3|C<3>,5|H<1>}	92.3261	0.000	1	92.3261	0.000	1	91.7568	0.648	2	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-3:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]Ni)(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|Ni<4>,1|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(H)2{1|Ni<4>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]Ni)(S[5]C[5]){3|C<3>,4|H<1>}	89.0125	0.061	2	89.0125	0.004	2	90.7324	0.940	13	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-3:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]CC)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5]N[5]CC)(S[5]C[5])(H)2{1|C<3>,1|H<1>}	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>}	91.9618	0.596	2	91.9618	0.355	2	90.7324	0.940	13	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-3:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]Ir)(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|Ir<6>,2|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|Ir<6>,1|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]Ir)(S[5]C[5]){1|O<2>,2|C<3>,5|H<1>}	91.6696	0.000	1	91.6696	0.000	1	90.7324	0.940	13	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	3:3:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[6a]-3:N[5]-3:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]Re)(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|Re<6>,2|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|Re<6>,1|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]Re)(S[5]C[5]){1|O<2>,2|C<3>,5|H<1>}	90.7379	0.396	8	90.7379	0.157	8	90.7324	0.940	13	89.7332	1.544	37	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	4:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:N[5]-2:S[5]-2:	S[5](C[5]C[5]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](C[5]C[5]2Fe)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[5]N[5])(C[5]C[5]HH){1|Fe<10>,1|H<1>,3|C<4>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<4>}	C[5](C[5]C[5]2Fe)(N[5]C[5])(S[5]C[5]){1|S<2>,3|C<4>,4|H<1>}	89.7646	0.000	1	89.2613	0.507	2	89.2613	0.507	2	89.2613	0.507	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:1:1:	4:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:N[5]-2:S[5]-2:	S[5](C[5]C[5]N[5])(C[5]C[5]HH)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](C[5]C[5]2Fe)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[5]N[5])(C[5]C[5]HH){1|Fe<10>,1|H<1>,3|C<4>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<4>}	C[5](C[5]C[5]2Fe)(N[5]C[5])(S[5]C[5]){3|C<4>,5|H<1>}	88.7579	0.000	1	89.2613	0.507	2	89.2613	0.507	2	89.2613	0.507	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:3:1:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:C-3:H-1:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]CH)	C[5](C[5]N[5]CO)(S[5]C[5])(COO)(H)	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]CH){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5]N[5]CO)(S[5]C[5])(COO)(H){1|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	89.6982	0.000	1	89.6982	0.000	1	89.6982	0.000	1	89.6982	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:2:4:4:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:S[5]-2:C-4:C-4:	C[5a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[5a]N[5])(C[5]C[5]CC)	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])	S[5](C[5]C[5a]N[5])(C[5]C[5]CC){1|N<2>,1|S<2>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)2{1|C<3>}	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	89.9592	0.000	1	89.9592	0.000	1	89.9592	0.000	1	89.9592	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:3:2:4:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]2C)	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3)	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]2C){1|N<3>,1|O<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3){1|N<3>,1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	90.4533	0.000	1	90.4533	0.000	1	90.5703	0.027	2	90.5703	0.027	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	3:4:	4:3:2:4:	3:2:2:	C[5]-3:C[5]-4:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(C[5]C[5]2C)	C[5](C[5]C[5]2H)(C[5]N[5]O)(S[5]C[5])(CH3)	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	S[5](C[5]C[6a]N[5])(C[5]C[5]2C){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5](C[5]C[5]2H)(C[5]N[5]O)(S[5]C[5])(CH3){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	90.6874	0.000	1	90.6874	0.000	1	90.5703	0.027	2	90.5703	0.027	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	2:2:4:4:	2:2:2:	C[5]-4:C[5]-3:	N[5]-2:S[5]-2:C-4:C-4:	N[5]-2:S[5]-2:N-2:	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5])(S[5]C[5])(CCHH)2	C[5](N[5]N[5])(S[5]C[5])(NC[6a])	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5])(S[5]C[5])(CCHH)2{1|N<2>}	C[5](N[5]N[5])(S[5]C[5])(NC[6a]){2|C<4>}	90.2357	0.000	1	90.2357	0.000	1	90.2357	0.000	1	90.2357	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<3>}	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H){1|O<1>,2|H<1>}	89.4356	0.203	3	89.4356	0.041	3	89.5007	0.044	4	89.5007	0.044	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<3>}	C[5](N[5]C[5])(S[5]C[5])(NHH){1|O<1>,2|H<1>}	89.6963	0.000	1	89.6963	0.000	1	89.5007	0.044	4	89.5007	0.044	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]C[5]O)(S[5]C[5])(H)2	C[5](C[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|O<2>}	C[5](C[5]C[5]O)(S[5]C[5])(H)2{1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(S[5]C[5])(O){1|O<2>,2|H<1>}	92.3199	0.000	1	92.3199	0.000	1	92.3199	0.000	1	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|O<1>,2|H<1>}	93.1301	1.087	3	93.1301	1.182	3	93.1457	0.789	4	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]N)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|N<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<3>,1|O<1>}	C[5](N[5]C[5]N)(S[5]C[5])(O){1|O<1>,2|H<1>}	93.1924	0.000	1	93.1924	0.000	1	93.1457	0.789	4	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<4>,1|S<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){1|O<1>,2|H<1>}	93.1531	0.000	1	93.1531	0.000	1	93.4249	0.128	10	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]C[6])(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<4>,1|S<1>}	C[5](N[5]C[5]C[6])(S[5]C[5])(S){1|O<1>,2|C<4>,3|H<1>}	93.2842	0.000	1	93.2842	0.000	1	93.4249	0.128	10	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,1|S<1>}	C[5](N[5]C[5]H)(S[5]C[5])(S){1|O<1>,2|H<1>}	93.0518	0.000	1	93.0518	0.000	1	93.4249	0.128	10	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]N)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|N<2>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<2>,1|S<1>}	C[5](N[5]C[5]N)(S[5]C[5])(S){1|O<1>,2|H<1>}	93.7026	0.126	2	93.3605	0.166	4	93.4249	0.128	10	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]N)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|N<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<3>,1|S<1>}	C[5](N[5]C[5]N)(S[5]C[5])(S){1|O<1>,2|H<1>}	93.0185	0.117	2	93.3605	0.166	4	93.4249	0.128	10	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|H<1>}	93.7725	0.144	3	93.7725	0.021	3	93.4249	0.128	10	93.2768	0.337	15	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]C[5]S)	C[5](C[5]C[5]O)(S[5]C[5])(H)2	C[5](C[5]C[5]C)(S[5]C[5])(SC)	S[5](C[5]C[5]HH)(C[5]C[5]S){1|C<3>,1|O<1>}	C[5](C[5]C[5]O)(S[5]C[5])(H)2{1|C<3>,1|S<2>}	C[5](C[5]C[5]C)(S[5]C[5])(SC){1|O<1>,2|H<1>}	92.2297	0.000	1	92.2297	0.000	1	92.2297	0.000	1	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:N[5]-2:S[5]-2:	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]N[5])(N[5]C[5])(S[5]C[5])	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<4>,1|N<2>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<3>}	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>}	88.5162	0.101	2	88.4931	0.007	3	88.4931	0.007	3	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:N[5]-2:S[5]-2:	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]N[5])(N[5]C[5])(S[5]C[5])	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<4>,1|N<2>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<3>}	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>}	88.4469	0.000	1	88.4931	0.007	3	88.4931	0.007	3	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NC)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<4>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NC){1|O<1>,2|H<1>}	91.7849	0.277	2	91.7849	0.077	2	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NC[6])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<4>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NC[6]){1|O<1>,2|H<1>}	92.3102	0.000	1	92.3102	0.000	1	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NN)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<4>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NN){1|O<1>,2|H<1>}	91.1979	0.285	2	91.1979	0.081	2	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]Fe)(S[5]C[5])(NN)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|Fe<6>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|Fe<6>,1|N<2>}	C[5](N[5]C[5]Fe)(S[5]C[5])(NN){1|O<1>,2|H<1>}	90.5413	0.067	2	90.5413	0.005	2	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NN)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,1|N<2>}	C[5](N[5]C[5]H)(S[5]C[5])(NN){1|O<1>,2|H<1>}	91.6339	0.369	5	91.6339	0.136	5	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]N)(S[5]C[5])(NC[6])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|N<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<2>,1|N<3>}	C[5](N[5]C[5]N)(S[5]C[5])(NC[6]){1|O<1>,2|H<1>}	92.0355	0.000	1	92.0355	0.000	1	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]N)(S[5]C[5])(NC[6a])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|N<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|N<2>,1|N<3>}	C[5](N[5]C[5]N)(S[5]C[5])(NC[6a]){1|O<1>,2|H<1>}	91.8056	0.000	1	91.8056	0.000	1	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|N<2>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6]){1|O<1>,2|C<3>,2|H<1>}	92.7952	0.155	3	92.7952	0.024	3	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|N<2>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]){1|O<1>,2|C<3>,2|H<1>}	92.3405	0.245	3	92.3405	0.060	3	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NH)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|N<2>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(NH){1|O<1>,2|C<3>,2|H<1>}	93.4148	0.000	1	93.4148	0.000	1	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NN)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|N<2>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(NN){1|O<1>,2|C<3>,2|H<1>}	91.8805	0.000	1	91.8805	0.000	1	91.9123	0.543	22	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]H)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(SI)	S[5](C[5]C[5]HH)(C[5]N[5]S){2|H<1>}	C[5](C[5]N[5]H)(S[5]C[5])(H)2{1|H<1>,1|S<2>}	C[5](N[5]C[5]H)(S[5]C[5])(SI){3|H<1>}	91.2180	0.000	1	91.2180	0.000	1	91.2180	0.000	1	91.5185	1.650	27	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(CCH)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|C<3>,1|H<1>}	C[5](N[5]C[5]H)(S[5]C[5])(CCH){1|O<1>,2|H<1>}	92.0463	0.033	2	92.0463	0.001	2	92.1492	0.019	6	92.0395	0.100	7	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{2|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|O<1>,2|C<3>,2|H<1>}	92.2005	0.143	4	92.2005	0.021	4	92.1492	0.019	6	92.0395	0.100	7	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(H)2{1|H<1>,1|N<3>}	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|O<1>,2|H<1>}	91.3815	0.000	1	91.3815	0.000	1	91.3815	0.000	1	92.0395	0.100	7	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:C-4:H-1:	C[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]CH)(C[5]C[5]O)	C[5](C[5]C[5]O)(S[5]C[5])(CH3)(H)	C[5](C[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|O<2>}	C[5](C[5]C[5]O)(S[5]C[5])(CH3)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<2>}	92.6210	0.000	1	92.6210	0.000	1	92.6210	0.000	1	93.2201	0.307	3	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C[5](N[5]C[5]C)(S[5]C[5])(S)	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<4>,1|S<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<4>,1|H<1>,1|O<1>}	93.3249	0.000	1	93.3249	0.000	1	93.5196	0.076	2	93.2201	0.307	3	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(CH3)(H){1|C<3>,1|S<1>}	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>}	93.7143	0.000	1	93.7143	0.000	1	93.5196	0.076	2	93.2201	0.307	3	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	S[5](C[5]C[5]CH)(C[5]N[5]N){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<4>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<4>,1|H<1>,1|O<1>}	92.4694	0.000	1	92.4694	0.000	1	92.6579	0.071	2	92.6579	0.071	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC)	S[5](C[5]C[5]CH)(C[5]N[5]N){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<2>}	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>}	92.8465	0.000	1	92.8465	0.000	1	92.6579	0.071	2	92.6579	0.071	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:3:	2:2:3:	C[5]-4:C[5]-3:	N[5]-3:S[5]-2:C-4:C-3:	N[5]-2:S[5]-2:N-3:	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH)	C[5](N[5]N[5])(S[5]C[5])(NCH)	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH){1|N<3>}	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<4>,2|C<3>}	89.9342	0.000	1	89.9342	0.000	1	89.9342	0.000	1	89.9342	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:4:	2:2:3:	C[5]-4:C[5]-3:	C[5]-3:S[5]-2:C-4:C-4:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[5]CC)(C[5]N[5]N)	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	S[5](C[5]C[5]CC)(C[5]N[5]N){1|O<1>}	C[5](C[5]N[5]O)(S[5]C[5])(CH3)2{1|N<3>}	C[5](N[5]C[5])(S[5]C[5])(NHH){1|O<1>,2|C<4>}	90.4802	0.000	1	90.4802	0.000	1	90.4802	0.000	1	89.2443	0.949	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:4:	2:2:3:	C[5]-4:C[5]-3:	N[5]-3:S[5]-2:C-4:C-4:	N[5]-2:S[5]-2:N-3:	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3)	C[5](N[5]N[5])(S[5]C[5])(NCH)	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3){1|N<3>}	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<3>,2|C<4>}	89.0327	0.000	1	89.0327	0.000	1	88.8323	0.405	3	89.2443	0.949	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:4:	2:2:3:	C[5]-4:C[5]-3:	N[5]-3:S[5]-2:C-4:C-4:	N[5]-2:S[5]-2:N-3:	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3)	C[5](N[5]N[5])(S[5]C[5])(NCH)	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3){1|N<3>}	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<3>,2|C<4>}	89.3445	0.000	1	89.3445	0.000	1	88.8323	0.405	3	89.2443	0.949	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:2:4:4:	2:2:3:	C[5]-4:C[5]-3:	N[5]-3:S[5]-2:C-4:C-4:	N[5]-2:S[5]-2:N-3:	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CH3)2	C[5](N[5]N[5])(S[5]C[5])(NC[6a]H)	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	C[5](N[5]N[5]C)(S[5]C[5])(CH3)2{1|N<3>}	C[5](N[5]N[5])(S[5]C[5])(NC[6a]H){1|C<3>,2|C<4>}	88.1197	0.000	1	88.1197	0.000	1	88.8323	0.405	3	89.2443	0.949	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:2:1:	2:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-3:S[5]-2:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(H)	C[5](N[5]C[5])(S[5]C[5])(NHH)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5](N[5]C[5])(S[5]C[5])(NHH){1|C<3>,1|H<1>,1|O<1>}	90.4062	0.000	1	90.4062	0.000	1	90.4062	0.000	1	89.0490	0.889	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:2:1:	2:2:3:	C[5]-4:C[5]-3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[6a]N[5]H)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H)	C[5](N[5]N[5])(S[5]C[5])(NCH)	S[5](C[5]C[6a]N[5]H)(C[5]N[5]N){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5]N[5])(S[5]C[5])(NCH){1|H<1>,2|C<3>}	88.5966	0.326	3	88.5966	0.106	3	88.5966	0.106	3	89.0490	0.889	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:2:1:	3:2:2:	C[5]-4:C[5]-3:	N[5,5a]-3:C[6a]-3:S[5]-2:H-1:	C[5,5a]-3:S[5]-2:N-2:	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]N)	C[5](N[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(NC)	S[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]N){1|N<2>,3|C<3>}	C[5](N[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(S[5]C[5])(H){2|H<1>,3|C<3>,3|N<2>}	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(NC){1|H<1>,3|C<3>}	95.1071	0.000	1	95.1071	0.000	1	95.1071	0.000	1	95.1071	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:2:1:	3:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-3:S[5]-2:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]C)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]C){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(H){2|H<1>,4|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){1|H<1>,1|O<1>,3|C<3>}	92.0358	0.000	1	92.0358	0.000	1	92.0358	0.000	1	92.0358	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:2:2:	3:3:2:	C[5]-4:C[5]-3:	C[6a]-3:N[5]-3:S[5]-2:O-2:	C[6a]-3:C[5]-3:S[5]-2:	S[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5])	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC)	C[5](C[6a]C[6a]2)(C[5]N[5]H)(S[5]C[5])	S[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5]){1|H<1>,1|S<4>,4|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC){3|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]H)(S[5]C[5]){1|O<2>,1|S<4>,2|H<1>,3|C<3>}	93.6739	0.000	1	93.6739	0.000	1	93.6739	0.000	1	93.6739	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:2:4:	2:2:3:	C[5]-4:C[5]-3:	C[6a]-3:N[5]-3:S[5]-2:C-4:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[6a]N[5]C)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3)	C[5](N[5]N[5])(S[5]C[5])(NCH)	S[5](C[5]C[6a]N[5]C)(C[5]N[5]N){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3){1|N<3>,2|C<3>,2|H<1>}	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<4>,2|C<3>}	89.7712	0.729	2	89.7712	0.531	2	89.7712	0.531	2	89.7712	0.531	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:2:4:	3:2:1:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-3:S[5]-2:S-4:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[6a]C[5]S)(C[5]N[5]O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(SCOO)	C[5](N[5]C[6a]C[5])(S[5]C[5])(O)	S[5](C[5]C[6a]C[5]S)(C[5]N[5]O){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(S[5]C[5])(SCOO){1|O<1>,2|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(O){1|O<1>,1|S<4>,3|C<3>}	93.3826	0.000	1	93.3826	0.000	1	93.3826	0.000	1	93.3826	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:3:2:	3:2:1:	C[5]-4:C[5]-3:	C[5,6a]-3:C[6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:S[5]-2:S-1:	S[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]S)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(S[5]C[5])	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(S)	S[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]S){6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(S[5]C[5]){1|S<1>,5|H<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5])(S){1|H<1>,4|C<3>}	95.9644	0.000	1	95.9644	0.000	1	95.9644	0.000	1	95.9644	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:3:4:2:	3:2:1:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-3:C-4:S[5]-2:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[6a]C[5]C)(C[5]N[5]O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(S[5]C[5])	C[5](N[5]C[6a]C[5])(S[5]C[5])(O)	S[5](C[5]C[6a]C[5]C)(C[5]N[5]O){1|O<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(S[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(O){1|C<4>,1|O<1>,3|C<3>}	93.7569	0.000	1	93.7569	0.000	1	93.7569	0.000	1	93.7569	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	2:2:1:	C[5]-4:C[5]-3:	C[5]-3:C-4:S[5]-2:H-1:	N[5]-2:S[5]-2:S-1:	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]O)(CC[6a]HS)(S[5]C[5])(H)	C[5](N[5]C[5])(S[5]C[5])(S)	S[5](C[5]C[5]CH)(C[5]N[5]S){1|O<1>}	C[5](C[5]N[5]O)(CC[6a]HS)(S[5]C[5])(H){1|S<1>}	C[5](N[5]C[5])(S[5]C[5])(S){1|C<4>,1|H<1>,1|O<1>}	91.4456	0.000	1	91.4456	0.000	1	91.4456	0.000	1	94.6565	20.619	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	2:2:1:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	S[5]-2:S[5]-2:S-1:	S[5](C[5]C[6a]C[5]H)(C[5]S[5]S)	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(S[5]C[5])(H)	C[5](S[5]C[5])2(S)	S[5](C[5]C[6a]C[5]H)(C[5]S[5]S){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(S[5]C[5])(H){1|S<1>,2|C<3>,2|H<1>}	C[5](S[5]C[5])2(S){1|C<3>,3|H<1>}	97.8673	0.000	1	97.8673	0.000	1	97.8673	0.000	1	94.6565	20.619	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	2:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[6a]C[5]H)(C[5]S[5]C)	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(S[5]C[5])(H)	C[5](S[5]C[5])2(CN[5a]C)	S[5](C[5]C[6a]C[5]H)(C[5]S[5]C){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(S[5]C[5])(H){1|Cl<1>,1|H<1>,3|C<3>}	C[5](S[5]C[5])2(CN[5a]C){1|C<3>,3|H<1>}	94.8596	0.512	2	94.8596	0.263	2	94.8596	0.263	2	94.8596	0.263	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:C-4:S[5]-2:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](C[5]N[5]O)(CC[5a]HO)(S[5]C[5])(H)	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(CC[5a]HO)(S[5]C[5])(H){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	91.7026	0.291	2	91.7026	0.084	2	92.5560	0.567	6	92.6997	0.480	8	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:C-4:S[5]-2:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	92.9211	0.000	1	92.9211	0.000	1	92.5560	0.567	6	92.6997	0.480	8	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:C-4:S[5]-2:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[5](N[5]C[5]H)(S[5]C[5])(O)	S[5](C[5]C[5]CH)(C[5]N[5]O){1|H<1>,1|O<1>}	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|H<1>,1|O<1>}	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	93.2006	0.571	2	93.2006	0.326	2	92.5560	0.567	6	92.6997	0.480	8	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:C-4:S[5]-2:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]CH)(C[5]N[5]O)	C[5](C[5]N[5]O)(CC[6a]HO)(S[5]C[5])(H)	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(CC[6a]HO)(S[5]C[5])(H){1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	92.6085	0.000	1	92.6085	0.000	1	92.5560	0.567	6	92.6997	0.480	8	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]O)	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(S[5]C[5])(H)	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]O){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(S[5]C[5])(H){1|O<1>,2|H<1>,3|C<3>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	93.2568	0.000	1	93.2568	0.000	1	93.2568	0.000	1	92.6997	0.480	8	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:1:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]S)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H)	C[5](N[5]C[5]H)(S[5]C[5])(S)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]S){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H){1|S<1>,2|C<3>,3|H<1>}	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<3>,3|H<1>}	93.0052	0.000	1	93.0052	0.000	1	93.0052	0.000	1	92.6997	0.480	8	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-3:C-4:S[5]-2:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	S[5](C[5]C[5]CH)(C[5]N[5]N){1|C<4>,1|O<1>}	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<4>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<4>,1|H<1>,1|O<1>}	92.4914	0.000	1	92.4914	0.000	1	92.4914	0.000	1	92.1155	0.311	6	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:2:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H)	C[5](N[5]C[5]C)(S[5]C[5])(NC)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(NC){1|C<3>,3|H<1>}	91.7219	0.000	1	91.7219	0.000	1	92.0404	0.346	5	92.1155	0.311	6	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:2:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H)	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<3>,3|H<1>}	92.0883	0.789	3	92.0883	0.623	3	92.0404	0.346	5	92.1155	0.311	6	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:2:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H)	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a])	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H){1|N<2>,1|S<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a]){1|C<3>,3|H<1>}	92.2149	0.000	1	92.2149	0.000	1	92.0404	0.346	5	92.1155	0.311	6	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-3:C-4:S[5]-2:H-1:	C[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]CH)(C[5]C[5]N)	C[5](C[5]C[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[5](C[5]C[5]C)(S[5]C[5])(NCH)	S[5](C[5]C[5]CH)(C[5]C[5]N){1|C<3>,1|O<1>}	C[5](C[5]C[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<3>,1|N<3>}	C[5](C[5]C[5]C)(S[5]C[5])(NCH){1|C<4>,1|H<1>,1|O<1>}	90.6767	1.412	2	90.6767	1.995	2	90.6767	1.995	2	91.4692	0.991	9	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-3:S[5]-2:N-3:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H)	C[5](C[5]C[5]C)(S[5]C[5])(NHH)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5]C[5]C)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	92.2904	1.055	3	92.2904	1.112	3	92.2904	1.112	3	91.4692	0.991	9	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:N-3:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H)	C[5](N[5]C[5]N)(S[5]C[5])(NHH)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|N<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5](N[5]C[5]N)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	91.2762	0.336	3	91.2495	0.078	4	91.2495	0.078	4	91.4692	0.991	9	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	3:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	N[5]-3:S[5]-2:N-3:	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H)	C[5](N[5]C[5]N)(S[5]C[5])(NHH)	S[5](C[5]C[6a]C[5]H)(C[5]N[5]N){1|N<3>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(S[5]C[5])(H){2|C<3>,2|H<1>,2|N<3>}	C[5](N[5]C[5]N)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	91.1693	0.000	1	91.2495	0.078	4	91.2495	0.078	4	91.4692	0.991	9	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	4:2:2:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:N-2:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(H)	C[5](C[5]C[5]CC)(S[5]C[5])(NC[6a])	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N){1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(H){1|N<2>,2|H<1>,4|C<3>}	C[5](C[5]C[5]CC)(S[5]C[5])(NC[6a]){2|C<3>,2|H<1>}	93.8357	0.000	1	93.8357	0.000	1	93.5742	0.137	2	93.5742	0.137	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	4:2:2:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:N-2:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H)	C[5](C[5]C[5]CC)(S[5]C[5])(NC)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]N){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H){1|N<2>,2|C<4>,4|C<3>}	C[5](C[5]C[5]CC)(S[5]C[5])(NC){1|C<3>,3|H<1>}	93.3127	0.000	1	93.3127	0.000	1	93.5742	0.137	2	93.5742	0.137	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	4:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:C-3:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(H)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(H){3|H<1>,4|C<3>}	C[5](C[5]C[5]CH)(S[5]C[5])(CCH){2|C<3>,2|H<1>}	92.3206	0.000	1	92.3206	0.000	1	93.2108	0.596	3	93.2108	0.596	3	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:1:	4:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:H-1:	C[5]-4:S[5]-2:C-3:	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H)	C[5](C[5]C[5]CC)(S[5]C[5])(CCH)	S[5](C[5]C[6a]C[5]H)(C[5]C[5]C){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(S[5]C[5])(H){2|H<1>,5|C<3>}	C[5](C[5]C[5]CC)(S[5]C[5])(CCH){1|C<3>,3|H<1>}	93.6559	0.060	2	93.6559	0.004	2	93.2108	0.596	3	93.2108	0.596	3	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:3:	3:2:3:	C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:S[5]-2:C-3:	C[5]-3:S[5]-2:N-3:	S[5](C[5]C[6a]C[5]C)(C[5]C[5]N)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CNO)	C[5](C[5]C[5]N)(S[5]C[5])(NCC)	S[5](C[5]C[6a]C[5]C)(C[5]C[5]N){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(S[5]C[5])(CNO){2|C<3>,2|H<1>,2|N<3>}	C[5](C[5]C[5]N)(S[5]C[5])(NCC){1|C<4>,1|H<1>,2|C<3>}	92.4557	0.110	2	92.4557	0.012	2	92.4557	0.012	2	92.4557	0.012	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	3:4:2:4:	3:2:1:	C[5]-4:C[5]-3:	C[5]-3:C-4:S[5]-2:C-4:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]CC)(C[5]N[5]S)	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	S[5](C[5]C[5]CC)(C[5]N[5]S){1|C<3>,1|O<1>}	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3){1|C<3>,1|S<1>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|C<4>}	94.4475	0.000	1	94.4475	0.000	1	94.4475	0.000	1	94.4475	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|S<1>}	C[5](N[5]C[5])(S[5]C[5])(S){4|H<1>}	92.3227	0.000	1	92.3227	0.000	1	92.3227	0.000	1	96.0232	4.409	5	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]S[5]O)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(O)	S[5](C[5]C[5]HH)(C[5]S[5]O){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|O<1>}	C[5](S[5]C[5])2(O){4|H<1>}	96.5909	0.028	2	96.5909	0.001	2	96.5909	0.001	2	96.0232	4.409	5	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]S[5]S)	C[5](C[5]C[6a]S[5]H)(S[5]C[5])(H)2	C[5](S[5]C[5])2(S)	S[5](C[5]C[5]HH)(C[5]S[5]S){1|C<3>,1|H<1>}	C[5](C[5]C[6a]S[5]H)(S[5]C[5])(H)2{1|S<1>,2|C<3>}	C[5](S[5]C[5])2(S){1|C<3>,3|H<1>}	97.3686	0.000	1	97.3686	0.000	1	97.3057	0.008	2	96.0232	4.409	5	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]S[5]S)	C[5](C[5]S[5]CH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(S)	S[5](C[5]C[5]HH)(C[5]S[5]S){1|C<4>,1|H<1>}	C[5](C[5]S[5]CH)(S[5]C[5])(H)2{1|S<1>}	C[5](S[5]C[5])2(S){1|C<4>,3|H<1>}	97.2428	0.000	1	97.2428	0.000	1	97.3057	0.008	2	96.0232	4.409	5	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(SC)	S[5](C[5]C[5]HH)(C[5]N[5]S){2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|S<2>}	C[5](N[5]C[5])(S[5]C[5])(SC){4|H<1>}	88.7336	0.820	11	88.7336	0.672	11	88.7336	0.672	11	92.7056	10.374	29	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]S[5]N)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(NN)	S[5](C[5]C[5]HH)(C[5]S[5]N){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|N<2>}	C[5](S[5]C[5])2(NN){4|H<1>}	95.1329	0.495	18	95.1329	0.245	18	95.1329	0.245	18	92.7056	10.374	29	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]CC)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NCC)	S[5](C[5]C[5]HH)(C[5]N[5]N){2|C<4>}	C[5](C[5]N[5]CC)(S[5]C[5])(H)2{1|N<3>}	C[5](N[5]C[5])(S[5]C[5])(NCC){2|C<4>,2|H<1>}	87.6429	0.000	1	87.6429	0.000	1	90.1886	3.446	5	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H)	S[5](C[5]C[5]HH)(C[5]N[5]N){2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|N<3>}	C[5](N[5]C[5])(S[5]C[5])(NC[6a]H){4|H<1>}	92.4291	0.000	1	92.4291	0.000	1	90.1886	3.446	5	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(NHH)	S[5](C[5]C[5]HH)(C[5]N[5]N){2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|N<3>}	C[5](N[5]C[5])(S[5]C[5])(NHH){4|H<1>}	90.2903	1.061	3	90.2903	1.126	3	90.1886	3.446	5	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]C)	C[5](C[5]C[6a]S[5]H)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CN[5a]C)	S[5](C[5]C[5]HH)(C[5]S[5]C){1|C<3>,1|H<1>}	C[5](C[5]C[6a]S[5]H)(S[5]C[5])(H)2{3|C<3>}	C[5](S[5]C[5])2(CN[5a]C){1|C<3>,3|H<1>}	95.5252	0.923	2	95.5252	0.852	2	95.7723	0.298	27	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]C)	C[5](C[5]S[5]CH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CHN)	S[5](C[5]C[5]HH)(C[5]S[5]C){1|C<4>,1|H<1>}	C[5](C[5]S[5]CH)(S[5]C[5])(H)2{1|C<3>}	C[5](S[5]C[5])2(CHN){1|C<4>,3|H<1>}	95.5789	0.000	1	95.5789	0.000	1	95.7723	0.298	27	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]C)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CCC)	S[5](C[5]C[5]HH)(C[5]S[5]C){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](S[5]C[5])2(CCC){4|H<1>}	95.7987	0.447	8	95.7987	0.199	8	95.7723	0.298	27	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]C)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CCH)	S[5](C[5]C[5]HH)(C[5]S[5]C){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](S[5]C[5])2(CCH){4|H<1>}	95.8033	0.781	8	95.8033	0.609	8	95.7723	0.298	27	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]C)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CCN)	S[5](C[5]C[5]HH)(C[5]S[5]C){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](S[5]C[5])2(CCN){4|H<1>}	95.6431	0.284	2	95.6431	0.081	2	95.7723	0.298	27	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]C)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CCS)	S[5](C[5]C[5]HH)(C[5]S[5]C){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](S[5]C[5])2(CCS){4|H<1>}	96.0153	0.303	2	96.0153	0.092	2	95.7723	0.298	27	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]C)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CC[6a]C)	S[5](C[5]C[5]HH)(C[5]S[5]C){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](S[5]C[5])2(CC[6a]C){4|H<1>}	96.1249	0.460	2	96.1249	0.212	2	95.7723	0.298	27	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]S[5]C)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(CN[5a]C)	S[5](C[5]C[5]HH)(C[5]S[5]C){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|C<3>}	C[5](S[5]C[5])2(CN[5a]C){4|H<1>}	95.4206	0.174	2	95.4206	0.030	2	95.7723	0.298	27	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]S[5]N)	C[5](C[5]S[5]HH)(S[5]C[5])(H)2	C[5](S[5]C[5])2(NFeN)	S[5](C[5]C[5]HH)(C[5]S[5]N){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(H)2{1|N<3>}	C[5](S[5]C[5])2(NFeN){4|H<1>}	95.0978	0.712	16	95.0978	0.507	16	95.0978	0.507	16	94.9659	3.427	48	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:4:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:C-4:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]C[6a]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(CHHN)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,1|O<2>}	C[5](C[5]C[6a]N[5]O)(S[5]C[5])(H)2{1|C<4>,2|C<3>}	C[5](N[5]C[5])(S[5]C[5])(CHHN){1|C<3>,1|O<2>,2|H<1>}	89.6818	0.000	1	89.6818	0.000	1	90.1471	0.433	2	90.1471	0.433	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	2:2:4:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-2:S[5]-2:C-4:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5])(S[5]C[5])(CHHP)	S[5](C[5]C[5]HH)(C[5]N[5]C){2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>}	C[5](N[5]C[5])(S[5]C[5])(CHHP){4|H<1>}	90.6124	0.000	1	90.6124	0.000	1	90.1471	0.433	2	90.1471	0.433	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5,5]-4:S[5]-2:H-1:H-1:	C[5,5]-3:S[5]-2:H-1:	S[5](C[5]C[5,5]HH)(C[5]C[5,5]H)	C[5](C[5,5]C[5,5]C[5]C)(S[5]C[5])(H)2	C[5](C[5,5]C[5,5]C[5])(S[5]C[5])(H)	S[5](C[5]C[5,5]HH)(C[5]C[5,5]H){1|C<3>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]C)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5](C[5,5]C[5,5]C[5])(S[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	90.2147	0.074	2	90.2147	0.006	2	90.2147	0.006	2	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]C[6]N[5]H)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|H<1>,2|C<4>}	C[5](C[5]C[6]N[5]H)(S[5]C[5])(H)2{1|O<1>,2|C<4>,2|O<2>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	92.0812	0.000	2	92.0812	0.000	2	92.7813	0.392	20	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(H)2{1|O<1>,3|C<3>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,3|H<1>}	91.7082	0.000	1	91.7082	0.000	1	92.7813	0.392	20	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	92.9572	0.476	2	92.5814	0.537	3	92.7813	0.392	20	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,3|H<1>}	91.8298	0.000	1	92.5814	0.537	3	92.7813	0.392	20	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]2)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|O<1>}	C[5](N[5]C[5]2)(S[5]C[5])(O){1|N<3>,1|S<2>,4|H<1>}	93.8059	0.000	1	93.8059	0.000	1	92.7813	0.392	20	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	92.9501	0.499	12	92.9389	0.229	13	92.7813	0.392	20	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]N[5]O)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]N[5]O){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	92.8039	0.000	1	92.9389	0.229	13	92.7813	0.392	20	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[4]C[5])(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C[5](N[5]C[4]C[5])(S[5]C[5])(S){1|N<2>,2|C<4>,3|H<1>}	93.2805	0.000	1	93.2805	0.000	1	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){1|C<4>,3|H<1>}	93.7425	0.549	7	93.7425	0.301	7	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,1|S<1>}	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<3>,3|H<1>}	93.0104	0.000	1	92.8507	0.019	3	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,1|S<1>}	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<4>,3|H<1>}	92.7709	0.026	2	92.8507	0.019	3	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]2)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C[5](N[5]C[5]2)(S[5]C[5])(S){1|N<3>,1|S<2>,4|H<1>}	94.8010	0.000	1	94.8010	0.000	1	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	93.7664	0.596	13	93.3997	0.936	18	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|S<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){4|H<1>}	92.4462	1.157	5	93.3997	0.936	18	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|H<1>,1|S<1>}	C[5](N[5]C[5]H)(S[5]C[5])(S){4|H<1>}	93.7723	0.000	1	93.7723	0.000	1	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]P)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|P<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|P<3>,1|S<1>}	C[5](N[5]C[5]P)(S[5]C[5])(S){4|H<1>}	93.0136	0.000	1	93.0136	0.000	1	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]S)(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|S<1>,1|S<4>}	C[5](N[5]C[5]S)(S[5]C[5])(S){4|H<1>}	94.0538	0.000	1	94.0538	0.000	1	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HO)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<3>,1|H<1>,1|O<2>}	C[5](C[5]N[5]HO)(S[5]C[5])(H)2{1|C<3>,1|S<1>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<2>,2|C<3>,3|H<1>}	92.8104	0.000	1	92.8104	0.000	1	93.4610	0.679	34	93.1023	0.963	56	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NN)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(H)2{1|H<1>,1|N<2>,2|C<3>}	C[5](N[5]C[5]H)(S[5]C[5])(NN){1|C<3>,3|H<1>}	90.5604	0.000	1	90.5604	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]C[6a]N[5]O)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[5])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|O<2>,2|C<3>}	C[5](C[5]C[6a]N[5]O)(S[5]C[5])(H)2{1|N<2>,3|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[5]){1|O<2>,2|H<1>,3|C<3>}	91.5434	0.000	1	91.5434	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|H<1>,2|C<4>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|C<4>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NC[6a]){1|C<4>,3|H<1>}	90.7429	0.056	2	90.7429	0.003	2	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NN)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,1|N<2>}	C[5](N[5]C[5]H)(S[5]C[5])(NN){1|C<4>,3|H<1>}	90.9196	0.000	1	90.9196	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NC)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	91.8680	0.584	4	91.9177	0.326	12	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NC)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>}	91.9425	0.604	8	91.9177	0.326	12	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NC[5a])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|N<2>}	C[5](N[5]C[5]C)(S[5]C[5])(NC[5a]){4|H<1>}	91.3684	0.000	1	91.3684	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NC)	S[5](C[5]C[5]HH)(C[5]N[5]N){3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|H<1>,1|N<2>}	C[5](N[5]C[5]H)(S[5]C[5])(NC){4|H<1>}	91.1550	0.000	1	91.1550	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]P)(S[5]C[5])(NP)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|P<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|N<2>,1|P<3>}	C[5](N[5]C[5]P)(S[5]C[5])(NP){4|H<1>}	91.7957	0.000	1	91.7957	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]S)(S[5]C[5])(NC)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|N<2>,1|S<4>}	C[5](N[5]C[5]S)(S[5]C[5])(NC){4|H<1>}	92.3463	0.000	1	92.3463	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a])	S[5](C[5]C[5]HH)(C[5]N[5]N){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|N<2>,1|S<4>}	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a]){4|H<1>}	92.9765	0.000	1	92.9765	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]S)(S[5]C[5])(NS)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|N<2>,1|S<4>}	C[5](N[5]C[5]S)(S[5]C[5])(NS){4|H<1>}	92.7675	0.000	1	92.7675	0.000	1	91.7361	0.523	23	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]B)(S[5]C[5])(SAg)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|B<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|B<4>,1|S<2>}	C[5](N[5]C[5]B)(S[5]C[5])(SAg){4|H<1>}	91.5283	0.229	2	91.5283	0.053	2	91.4125	1.213	11	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(SC)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|S<2>}	C[5](N[5]C[5]C)(S[5]C[5])(SC){4|H<1>}	90.9330	0.000	1	90.9330	0.000	1	91.4125	1.213	11	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(SI)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|S<2>}	C[5](N[5]C[5]C)(S[5]C[5])(SI){4|H<1>}	91.8234	0.763	3	91.8234	0.582	3	91.4125	1.213	11	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(SAg)	S[5](C[5]C[5]HH)(C[5]N[5]S){3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|H<1>,1|S<2>}	C[5](N[5]C[5]H)(S[5]C[5])(SAg){4|H<1>}	92.3896	0.000	1	92.3896	0.000	1	91.4125	1.213	11	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(SCu)	S[5](C[5]C[5]HH)(C[5]N[5]S){3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|H<1>,1|S<2>}	C[5](N[5]C[5]H)(S[5]C[5])(SCu){4|H<1>}	92.3294	0.041	2	92.3294	0.002	2	91.4125	1.213	11	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:S-2:	S[5](C[5]C[5]HH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]Pt)(S[5]C[5])(SC)	S[5](C[5]C[5]HH)(C[5]N[5]S){1|Pt<6>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|Pt<6>,1|S<2>}	C[5](N[5]C[5]Pt)(S[5]C[5])(SC){4|H<1>}	89.5144	0.555	2	89.5144	0.308	2	91.4125	1.213	11	91.6314	0.740	34	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5,5]-4:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:C-3:	S[5](C[5]C[5,5]HH)(C[5]C[5]C)	C[5](C[5,5]C[5,5]C[5]2)(S[5]C[5])(H)2	C[5](C[5]C[5,5]O)(S[5]C[5])(CC[6a]H)	S[5](C[5]C[5,5]HH)(C[5]C[5]C){1|O<1>,2|C<4>}	C[5](C[5,5]C[5,5]C[5]2)(S[5]C[5])(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5]C[5,5]O)(S[5]C[5])(CC[6a]H){2|C<4>,2|H<1>}	91.4749	0.000	1	91.4749	0.000	1	91.4749	0.000	1	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5,6]-4:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:C-3:	S[5](C[5]C[5,6]HH)(C[5]C[5]C)	C[5](C[5,6]C[5]C[6]2)(S[5]C[5])(H)2	C[5](C[5]C[5,6]O)(S[5]C[5])(CC[6a]H)	S[5](C[5]C[5,6]HH)(C[5]C[5]C){1|C<3>,1|C<4>,1|O<1>}	C[5](C[5,6]C[5]C[6]2)(S[5]C[5])(H)2{1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5]C[5,6]O)(S[5]C[5])(CC[6a]H){1|C<3>,1|C<4>,2|H<1>}	93.2077	0.000	1	93.2077	0.000	1	93.2077	0.000	1	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]C[5]N)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]C)(S[5]C[5])(NC[6a]H)	S[5](C[5]C[5]HH)(C[5]C[5]N){1|C<2>,2|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|C<2>,1|N<3>}	C[5](C[5]C[5]C)(S[5]C[5])(NC[6a]H){4|H<1>}	92.6283	0.000	1	92.6283	0.000	1	92.6283	0.000	1	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(CCC)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|C<4>}	C[5](N[5]C[5]C)(S[5]C[5])(CCC){4|H<1>}	91.4359	0.553	2	91.4359	0.306	2	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(CCC)	S[5](C[5]C[5]HH)(C[5]N[5]C){3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|H<1>}	C[5](N[5]C[5]H)(S[5]C[5])(CCC){4|H<1>}	92.3747	0.000	1	92.3747	0.000	1	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(CNN)	S[5](C[5]C[5]HH)(C[5]N[5]C){3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|H<1>}	C[5](N[5]C[5]H)(S[5]C[5])(CNN){4|H<1>}	90.9925	0.000	1	90.9925	0.000	1	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]Ni)(S[5]C[5])(CCN)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|Ni<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|Ni<4>,1|C<3>}	C[5](N[5]C[5]Ni)(S[5]C[5])(CCN){4|H<1>}	90.4185	0.000	1	90.4185	0.000	1	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]P)(S[5]C[5])(CHP)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|P<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|P<3>}	C[5](N[5]C[5]P)(S[5]C[5])(CHP){4|H<1>}	92.5076	0.000	1	92.5076	0.000	1	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]Pd)(S[5]C[5])(CHP)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|Pd<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|Pd<4>,1|C<3>}	C[5](N[5]C[5]Pd)(S[5]C[5])(CHP){4|H<1>}	90.1230	0.000	1	90.1230	0.000	1	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{2|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){2|C<3>,4|H<1>}	92.8718	0.000	1	92.8718	0.000	1	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{2|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){2|C<3>,4|H<1>}	91.8040	0.385	5	91.8040	0.148	5	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CC[5a]C)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{2|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CC[5a]C){2|C<3>,4|H<1>}	91.9720	0.000	1	91.9720	0.000	1	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{2|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C){2|C<3>,4|H<1>}	91.4995	0.000	1	91.4995	0.000	1	91.6434	0.591	15	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]CH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,1|N<3>}	C[5](N[5]C[5]H)(S[5]C[5])(NHH){1|C<3>,3|H<1>}	90.7717	0.000	1	90.7717	0.000	1	91.3140	0.216	8	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]CO)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NHH)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,1|C<4>,1|O<2>}	C[5](C[5]N[5]CO)(S[5]C[5])(H)2{1|C<3>,1|N<3>}	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>}	91.6559	0.000	1	91.6559	0.000	1	91.3140	0.216	8	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]C)(S[5]C[5])(NHH)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|N<3>}	C[5](N[5]C[5]C)(S[5]C[5])(NHH){4|H<1>}	90.8850	0.000	1	90.8850	0.000	1	91.3140	0.216	8	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]H)(S[5]C[5])(NHH)	S[5](C[5]C[5]HH)(C[5]N[5]N){3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|H<1>,1|N<3>}	C[5](N[5]C[5]H)(S[5]C[5])(NHH){4|H<1>}	91.4389	0.528	4	91.4389	0.278	4	91.3140	0.216	8	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]HH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H)	S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<3>,1|N<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(NC[6a]H){2|C<3>,4|H<1>}	91.4438	0.000	1	91.4438	0.000	1	91.3140	0.216	8	91.6336	0.564	26	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:2:4:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:S[5]-2:C-4:	S[5](C[5]C[5]HH)(C[5]N[5]C)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]Zn)(S[5]C[5])(CHHP)	S[5](C[5]C[5]HH)(C[5]N[5]C){1|Zn<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|Zn<4>,1|C<4>}	C[5](N[5]C[5]Zn)(S[5]C[5])(CHHP){4|H<1>}	90.2955	0.000	1	90.2955	0.000	1	90.2955	0.000	1	90.2955	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:3:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:N[5]-3:S[5]-2:	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5])	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|H<1>,1|N<3>}	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>}	89.9870	0.000	1	89.7586	0.104	2	89.7586	0.104	2	89.7586	0.104	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	3:3:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:N[5]-3:S[5]-2:	S[5](C[5]C[5]HH)(C[5]N[5]2)	C[5](C[5]N[5]HH)(S[5]C[5])(H)2	C[5](N[5]C[5]2)(N[5]C[5]H)(S[5]C[5])	S[5](C[5]C[5]HH)(C[5]N[5]2){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|H<1>,1|N<3>}	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>}	89.5303	0.000	1	89.7586	0.104	2	89.7586	0.104	2	89.7586	0.104	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	4:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]HN)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]C[5]O){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]HN)(S[5]C[5])(O){4|H<1>}	93.2994	0.509	2	93.2994	0.259	2	93.7273	0.608	5	93.7273	0.608	5	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	4:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]N[5]H)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]C[5]O){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|H<1>,1|N<3>,1|O<1>}	C[5](C[5]C[5]N[5]H)(S[5]C[5])(O){2|C<3>,4|H<1>}	94.8552	0.000	1	94.8552	0.000	1	93.7273	0.608	5	93.7273	0.608	5	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	4:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:O-1:	S[5](C[5]C[5]HH)(C[5]C[5]O)	C[5](C[5]C[5]HO)(S[5]C[5])(H)2	C[5](C[5]C[5]CN)(S[5]C[5])(O)	S[5](C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5](C[5]C[5]HO)(S[5]C[5])(H)2{1|C<4>,1|N<3>,1|O<1>}	C[5](C[5]C[5]CN)(S[5]C[5])(O){1|O<2>,3|H<1>}	93.5913	0.706	2	93.5913	0.499	2	93.7273	0.608	5	93.7273	0.608	5	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	4:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:C-3:	S[5](C[5]C[5]HH)(C[5]C[5]C)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]HH)(S[5]C[5])(CC[6a]H)	S[5](C[5]C[5]HH)(C[5]C[5]C){4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(CC[6a]H){4|H<1>}	93.9323	0.000	1	93.9323	0.000	1	93.9323	0.000	1	93.9323	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:1:1:	4:2:4:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:C-4:	S[5](C[5]C[5]HH)(C[5]C[5]C)	C[5](C[5]C[5]HH)(S[5]C[5])(H)2	C[5](C[5]C[5]HH)(S[5]C[5])(CHHN)	S[5](C[5]C[5]HH)(C[5]C[5]C){4|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(H)2{1|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(S[5]C[5])(CHHN){4|H<1>}	92.0893	0.000	1	92.0893	0.000	1	92.0893	0.000	1	92.0893	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:2:1:	2:2:4:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:O-2:H-1:	N[5]-2:S[5]-2:C-4:	S[5](C[5]C[5]HO)(C[5]N[5]C)	C[5](C[5]C[5]N[5]C)(S[5]C[5])(OC)(H)	C[5](N[5]C[5])(S[5]C[5])(CH3)	S[5](C[5]C[5]HO)(C[5]N[5]C){2|C<4>}	C[5](C[5]C[5]N[5]C)(S[5]C[5])(OC)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C[5](N[5]C[5])(S[5]C[5])(CH3){1|H<1>,1|O<2>,2|C<4>}	90.6377	0.000	1	90.6377	0.000	1	90.6377	0.000	1	90.6377	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:3:1:	2:2:2:	C[5]-4:C[5]-3:	C[5,6]-4:S[5]-2:C-3:H-1:	N[5]-2:S[5]-2:O-2:	S[5](C[5]C[5,6]CH)(C[5]N[5]O)	C[5](C[5,6]C[6,6a]2N[5])(S[5]C[5])(COO)(H)	C[5](N[5]C[5,6])(S[5]C[5])(OC)	S[5](C[5]C[5,6]CH)(C[5]N[5]O){2|C<3>}	C[5](C[5,6]C[6,6a]2N[5])(S[5]C[5])(COO)(H){1|O<2>,4|C<3>}	C[5](N[5]C[5,6])(S[5]C[5])(OC){1|H<1>,3|C<3>}	88.5728	0.000	1	88.5728	0.000	1	88.5728	0.000	1	88.5728	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:3:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-3:H-1:	C[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]CH)(C[5]C[5]N)	C[5](C[5]C[5a]C[5]H)(S[5]C[5])(CNO)(H)	C[5](C[5]C[5]C)(S[5]C[5])(NHH)	S[5](C[5]C[5]CH)(C[5]C[5]N){1|C<2>,1|C<3>,1|H<1>}	C[5](C[5]C[5a]C[5]H)(S[5]C[5])(CNO)(H){1|C<2>,1|C<3>,1|N<3>,1|S<2>}	C[5](C[5]C[5]C)(S[5]C[5])(NHH){2|C<3>,2|H<1>}	91.1658	0.000	1	91.1658	0.000	1	91.2024	0.088	9	91.1693	0.090	10	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:3:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-3:H-1:	C[5]-3:S[5]-2:N-3:	S[5](C[5]C[5]CH)(C[5]C[5]N)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CNO)(H)	C[5](C[5]C[5]C)(S[5]C[5])(NHH)	S[5](C[5]C[5]CH)(C[5]C[5]N){1|C<2>,1|C<3>,1|H<1>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CNO)(H){1|C<2>,1|N<3>,2|C<3>}	C[5](C[5]C[5]C)(S[5]C[5])(NHH){2|C<3>,2|H<1>}	91.2070	0.318	8	91.2070	0.101	8	91.2024	0.088	9	91.1693	0.090	10	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:3:1:	3:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-3:H-1:	N[5]-3:S[5]-2:C-3:	S[5](C[5]C[5]CH)(C[5]N[5]C)	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(COO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CHN)	S[5](C[5]C[5]CH)(C[5]N[5]C){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(S[5]C[5])(COO)(H){4|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(CHN){2|H<1>,4|C<3>}	90.8717	0.000	1	90.8717	0.000	1	90.8717	0.000	1	91.1693	0.090	10	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:1:	2:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:H-1:	S[5]-2:S[5]-2:S-1:	S[5](C[5]C[5]CH)(C[5]S[5]S)	C[5](C[5]S[5]HH)(S[5]C[5])(CHHO)(H)	C[5](S[5]C[5])2(S)	S[5](C[5]C[5]CH)(C[5]S[5]S){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(CHHO)(H){1|S<1>}	C[5](S[5]C[5])2(S){1|C<4>,3|H<1>}	97.3418	0.000	1	97.3418	0.000	1	97.3418	0.000	1	97.3418	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:1:	2:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:H-1:	N[5]-2:S[5]-2:S-2:	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)(H)	C[5](N[5]C[5])(S[5]C[5])(SC)	S[5](C[5]C[5]CH)(C[5]N[5]S){2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(CH3)(H){1|S<2>}	C[5](N[5]C[5])(S[5]C[5])(SC){1|C<4>,3|H<1>}	88.3152	0.000	1	88.3152	0.000	1	88.3152	0.000	1	88.3152	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:H-1:	S[5]-2:S[5]-2:C-3:	S[5](C[5]C[5]CH)(C[5]S[5]C)	C[5](C[5]S[5]HH)(S[5]C[5])(CHHN)(H)	C[5](S[5]C[5])2(CHN)	S[5](C[5]C[5]CH)(C[5]S[5]C){2|H<1>}	C[5](C[5]S[5]HH)(S[5]C[5])(CHHN)(H){1|C<3>}	C[5](S[5]C[5])2(CHN){1|C<4>,3|H<1>}	94.6036	0.000	1	94.6036	0.000	1	94.6036	0.000	1	94.6036	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H)	C[5](N[5]C[5]H)(S[5]C[5])(S)	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<4>,2|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H){1|H<1>,1|S<1>}	C[5](N[5]C[5]H)(S[5]C[5])(S){2|C<4>,2|H<1>}	93.7867	0.000	1	93.7867	0.000	1	92.9167	0.366	4	92.9167	0.366	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H)	C[5](N[5]C[5]C)(S[5]C[5])(S)	S[5](C[5]C[5]CH)(C[5]N[5]S){1|H<1>,2|C<4>}	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H){1|C<4>,1|S<1>}	C[5](N[5]C[5]C)(S[5]C[5])(S){2|C<4>,2|H<1>}	92.4098	0.000	1	92.4098	0.000	1	92.9167	0.366	4	92.9167	0.366	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H)	C[5](N[5]C[5]H)(S[5]C[5])(S)	S[5](C[5]C[5]CH)(C[5]N[5]S){1|C<4>,2|H<1>}	C[5](C[5]N[5]CH)(S[5]C[5])(CH3)(H){1|H<1>,1|S<1>}	C[5](N[5]C[5]H)(S[5]C[5])(S){2|C<4>,2|H<1>}	92.6398	0.000	1	92.6398	0.000	1	92.9167	0.366	4	92.9167	0.366	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]CH)(C[5]N[5]S)	C[5](C[5]N[5]HH)(S[5]C[5])(CC3)(H)	C[5](N[5]C[5]H)(S[5]C[5])(S)	S[5](C[5]C[5]CH)(C[5]N[5]S){3|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(CC3)(H){1|H<1>,1|S<1>}	C[5](N[5]C[5]H)(S[5]C[5])(S){1|C<4>,3|H<1>}	92.8303	0.000	1	92.8303	0.000	1	92.9167	0.366	4	92.9167	0.366	4	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:1:	3:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:H-1:	N[5]-3:S[5]-2:N-2:	S[5](C[5]C[5]CH)(C[5]N[5]N)	C[5](C[5]N[5]HH)(S[5]C[5])(CHHO)(H)	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a])	S[5](C[5]C[5]CH)(C[5]N[5]N){1|S<4>,2|H<1>}	C[5](C[5]N[5]HH)(S[5]C[5])(CHHO)(H){1|N<2>,1|S<4>}	C[5](N[5]C[5]S)(S[5]C[5])(NC[6a]){1|C<4>,3|H<1>}	93.9959	0.000	1	93.9959	0.000	1	93.9959	0.000	1	93.9959	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:3:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:C-3:	C[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]CC)(C[5]C[5]S)	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO)	C[5](C[5]C[5]C)(S[5]C[5])(S)	S[5](C[5]C[5]CC)(C[5]C[5]S){1|H<1>,2|C<3>}	C[5](C[5]C[6a]C[5]H)(S[5]C[5])(CH3)(CNO){1|S<1>,3|C<3>}	C[5](C[5]C[5]C)(S[5]C[5])(S){1|C<4>,1|H<1>,2|C<3>}	92.9837	0.000	1	92.9837	0.000	1	92.9837	0.000	1	92.9837	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:2:4:4:	2:2:2:	C[5]-4:C[5]-3:	C[5]-4:S[5]-2:C-4:C-4:	N[5]-2:S[5]-2:N-2:	S[5](C[5]C[5]CC)(C[5]N[5]N)	C[5](C[5]N[5]HO)(S[5]C[5])(CH3)2	C[5](N[5]C[5])(S[5]C[5])(NC[6a])	S[5](C[5]C[5]CC)(C[5]N[5]N){1|H<1>,1|O<2>}	C[5](C[5]N[5]HO)(S[5]C[5])(CH3)2{1|N<2>}	C[5](N[5]C[5])(S[5]C[5])(NC[6a]){1|H<1>,1|O<2>,2|C<4>}	92.1103	0.000	1	92.1103	0.000	1	92.1103	0.000	1	92.1103	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:3:2:1:	2:2:3:	C[5]-4:C[5]-3:	C[5]-4:C[5]-3:S[5]-2:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[5]2H)(C[5]N[5]N)	C[5](C[5]C[5]2O)(C[5]N[5]O)(S[5]C[5])(H)	C[5](N[5]C[5])(S[5]C[5])(NHH)	S[5](C[5]C[5]2H)(C[5]N[5]N){1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5]2O)(C[5]N[5]O)(S[5]C[5])(H){1|N<3>,2|C<3>,2|O<1>}	C[5](N[5]C[5])(S[5]C[5])(NHH){1|C<4>,1|H<1>,1|O<1>}	89.5078	0.000	1	89.5078	0.000	1	89.5078	0.000	1	89.5078	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:3:2:1:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:C[5]-3:S[5]-2:H-1:	N[5]-3:S[5]-2:O-1:	S[5](C[5]C[5]2H)(C[5]N[5]O)	C[5](C[5]C[5,6a]C[5]O)(C[5]N[5]O)(S[5]C[5])(H)	C[5](N[5]C[5]C)(S[5]C[5])(O)	S[5](C[5]C[5]2H)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]C[5]O)(C[5]N[5]O)(S[5]C[5])(H){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	92.5211	0.150	2	92.5211	0.023	2	92.5211	0.023	2	92.5211	0.023	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:3:2:1:	4:2:2:	C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:S[5]-2:N-2:	S[5](C[5]C[6a]C[5]H)(C[5]C[5,5]N)	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(S[5]C[5])(H)	C[5](C[5,5]C[5]3)(S[5]C[5])(NC[6a])	S[5](C[5]C[6a]C[5]H)(C[5]C[5,5]N){2|C<2>,4|C<3>}	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(S[5]C[5])(H){1|N<2>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5]3)(S[5]C[5])(NC[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<2>}	93.9116	0.000	1	93.9116	0.000	1	93.9116	0.000	1	93.9116	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:3:2:4:	2:2:3:	C[5]-4:C[5]-3:	C[6]-4:N[5]-3:S[5]-2:C-4:	N[5]-2:S[5]-2:N-3:	S[5](C[5]C[6]N[5]C)(C[5]N[5]N)	C[5](C[6]C[6]2H)(N[5]N[5]C)(S[5]C[5])(CH3)	C[5](N[5]N[5])(S[5]C[5])(NCH)	S[5](C[5]C[6]N[5]C)(C[5]N[5]N){1|C<3>,1|H<1>,2|C<4>}	C[5](C[6]C[6]2H)(N[5]N[5]C)(S[5]C[5])(CH3){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5](N[5]N[5])(S[5]C[5])(NCH){1|C<3>,2|C<4>}	89.4195	0.000	1	89.4195	0.000	1	89.4195	0.000	1	89.4195	0.000	1	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:3:2:4:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:C[5]-3:S[5]-2:C-4:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]2C)(C[5]N[5]S)	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	S[5](C[5]C[5]2C)(C[5]N[5]S){1|N<3>,1|O<1>,3|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3){1|N<3>,1|O<1>,1|S<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|C<4>}	94.2113	0.000	1	94.2113	0.000	1	94.2113	0.000	1	94.1506	0.007	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:3:2:4:	3:2:1:	C[5]-4:C[5]-3:	C[6]-4:C[5]-3:S[5]-2:C-4:	N[5]-3:S[5]-2:S-1:	S[5](C[5]C[5]C[6]C)(C[5]N[5]S)	C[5](C[6]C[6]2H)(C[5]N[5]O)(S[5]C[5])(CH3)	C[5](N[5]C[6a]C[5])(S[5]C[5])(S)	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>}	C[5](C[6]C[6]2H)(C[5]N[5]O)(S[5]C[5])(CH3){1|C<4>,1|S<1>,2|C<3>,4|H<1>}	C[5](N[5]C[6a]C[5])(S[5]C[5])(S){1|O<1>,2|C<3>,2|C<4>}	94.0899	0.000	1	94.0899	0.000	1	94.0899	0.000	1	94.1506	0.007	2	92.4529	5.284	437	92.2831	4.973	612
891	474	818	5:SP2_SP2_SP3	S[5]	C[5]	C[5]	4:3:	4:3:3:2:	3:2:1:	C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[5]-3:S[5]-2:	C[5]-3:S[5]-2:O-1:	S[5](C[5]C[6a]C[5]2)(C[5]C[5]O)	C[5](C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]H)(S[5]C[5])	C[5](C[5]C[5a]C[5])(S[5]C[5])(O)	S[5](C[5]C[6a]C[5]2)(C[5]C[5]O){1|H<1>,1|S<2>,5|C<3>}	C[5](C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]H)(S[5]C[5]){1|O<1>,3|H<1>,7|C<3>}	C[5](C[5]C[5a]C[5])(S[5]C[5])(O){1|C<4>,1|H<1>,3|C<3>}	93.8505	0.412	2	93.8505	0.170	2	93.8505	0.170	2	93.8505	0.170	2	92.4529	5.284	437	92.2831	4.973	612
891	474	878	5:SP3_SP-NON_SP3	S[5]	C[5]	Ga[4,5]	4:4:	4:2:1:1:	3:3:2:4:	Ga[4,5]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	S[4,5]-3:S[4,5]-3:S[5]-2:C-4:	S[5](Ga[4,5]S[4,5]2C)(C[5]C[5]HH)	C[5](C[5]S[4,5]HH)(S[5]Ga[4,5])(H)2	Ga[4,5](S[4,5]Ga[4,5]C[5])2(S[5]C[5])(CH3)	S[5](Ga[4,5]S[4,5]2C)(C[5]C[5]HH){1|Ga<4>,1|C<4>,2|H<1>}	C[5](C[5]S[4,5]HH)(S[5]Ga[4,5])(H)2{1|Ga<4>,1|C<4>,1|S<3>}	Ga[4,5](S[4,5]Ga[4,5]C[5])2(S[5]C[5])(CH3){1|S<2>,2|C<4>,6|H<1>}	95.8371	0.000	1	95.8371	0.000	1	95.8371	0.000	1	95.8371	0.000	1	95.8371	0.000	1	95.8371	0.000	1
891	474	891	5:SP3_SP3_SP3	S[5]	C[5,6,6]	S[5]	4:2:	4:4:2:2:	4:2:	C[5,6,6]-4:S[5]-2:	C[3x6]-4:C[3x6]-4:S[5]-2:S[5]-2:	C[5,6,6]-4:S[5]-2:	S[5](C[5,6,6]C[3x6]2S[5])(S[5]C[5,6,6])	C[5,6,6](C[3x6]C[6,6]2H)2(S[5]C[5,6,6])(S[5]S[5])	S[5](C[5,6,6]C[3x6]2S[5])(S[5]C[5,6,6])	S[5](C[5,6,6]C[3x6]2S[5])(S[5]C[5,6,6]){2|H<1>,6|C<4>}	C[5,6,6](C[3x6]C[6,6]2H)2(S[5]C[5,6,6])(S[5]S[5]){4|C<4>,8|H<1>}	S[5](C[5,6,6]C[3x6]2S[5])(S[5]C[5,6,6]){2|H<1>,6|C<4>}	96.1775	0.065	2	96.1775	0.004	2	96.1775	0.004	2	96.1775	0.004	2	96.1775	0.004	2	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5,6]	S[5]	4:2:	4:4:2:1:	4:2:	C[5,6]-4:S[5]-2:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5,6]-4:S[5]-2:	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6])	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(S[5]S[5])(H)	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6])	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6]){1|N<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(S[5]S[5])(H){1|C<4>,3|H<1>}	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6]){1|O<2>,2|C<4>,4|H<1>}	95.0582	0.000	1	95.0582	0.000	1	95.0155	0.023	6	95.0155	0.023	6	95.0155	0.023	6	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5,6]	S[5]	4:2:	4:4:2:1:	4:2:	C[5,6]-4:S[5]-2:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5,6]-4:S[5]-2:	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6])	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HO)(S[5]S[5])(H)	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6])	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6]){1|O<2>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HO)(S[5]S[5])(H){1|C<4>,3|H<1>}	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6]){1|N<3>,2|C<4>,4|H<1>}	94.8311	0.000	1	94.8311	0.000	1	95.0155	0.023	6	95.0155	0.023	6	95.0155	0.023	6	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5,6]	S[5]	4:2:	4:4:2:1:	4:2:	C[5,6]-4:S[5]-2:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5,6]-4:S[5]-2:	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6])	C[5,6](C[5,6]C[5,6]HN)(C[6]C[6]HH)(S[5]S[5])(H)	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6])	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6]){1|N<3>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HN)(C[6]C[6]HH)(S[5]S[5])(H){1|C<4>,3|H<1>}	S[5](C[5,6]C[5,6]C[6]H)(S[5]C[5,6]){1|N<3>,2|C<4>,4|H<1>}	95.0509	0.155	4	95.0509	0.024	4	95.0155	0.023	6	95.0155	0.023	6	95.0155	0.023	6	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5]	S[5]	4:2:	4:2:1:1:	4:2:	C[5]-4:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:	S[5](C[5]C[5]HH)(S[5]C[5])	C[5](C[5]C[5]CH)(S[5]S[5])(H)2	S[5](C[5]C[5]HH)(S[5]C[5])	S[5](C[5]C[5]HH)(S[5]C[5]){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(S[5]S[5])(H)2{2|H<1>}	S[5](C[5]C[5]HH)(S[5]C[5]){1|C<3>,3|H<1>}	95.3157	1.549	6	95.3157	2.399	6	95.1614	3.356	13	95.1614	3.356	13	95.5201	3.177	18	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5]	S[5]	4:2:	4:2:1:1:	4:2:	C[5]-4:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:	S[5](C[5]C[5]HH)(S[5]C[5])	C[5](C[5]C[5]CO)(S[5]S[5])(H)2	S[5](C[5]C[5]HH)(S[5]C[5])	S[5](C[5]C[5]HH)(S[5]C[5]){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CO)(S[5]S[5])(H)2{2|H<1>}	S[5](C[5]C[5]HH)(S[5]C[5]){1|C<4>,1|O<2>,2|H<1>}	92.9831	2.716	2	92.9831	7.379	2	95.1614	3.356	13	95.1614	3.356	13	95.5201	3.177	18	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5]	S[5]	4:2:	4:2:1:1:	4:2:	C[5]-4:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:	S[5](C[5]C[5]HH)(S[5]C[5])	C[5](C[5]C[5]HH)(S[5]S[5])(H)2	S[5](C[5]C[5]CH)(S[5]C[5])	S[5](C[5]C[5]HH)(S[5]C[5]){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(S[5]S[5])(H)2{1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(S[5]C[5]){4|H<1>}	95.2617	2.743	2	95.2617	7.526	2	95.1614	3.356	13	95.1614	3.356	13	95.5201	3.177	18	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5]	S[5]	4:2:	4:2:1:1:	4:2:	C[5]-4:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:	S[5](C[5]C[5]HH)(S[5]C[5])	C[5](C[5]C[5]HN)(S[5]S[5])(H)2	S[5](C[5]C[5]CH)(S[5]C[5])	S[5](C[5]C[5]HH)(S[5]C[5]){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HN)(S[5]S[5])(H)2{1|C<4>,1|H<1>}	S[5](C[5]C[5]CH)(S[5]C[5]){1|N<3>,3|H<1>}	96.0361	0.000	2	96.0361	0.000	2	95.1614	3.356	13	95.1614	3.356	13	95.5201	3.177	18	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5]	S[5]	4:2:	4:2:1:1:	4:2:	C[5]-4:S[5]-2:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S[5]-2:	S[5](C[5]C[5]HH)(S[5]C[5])	C[5](C[5]C[5]HO)(S[5]S[5])(H)2	S[5](C[5]C[5]CC)(S[5]C[5])	S[5](C[5]C[5]HH)(S[5]C[5]){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5]C[5]HO)(S[5]S[5])(H)2{2|C<4>}	S[5](C[5]C[5]CC)(S[5]C[5]){1|O<2>,3|H<1>}	96.6418	0.000	1	96.6418	0.000	1	95.1614	3.356	13	95.1614	3.356	13	95.5201	3.177	18	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5]	S[5]	4:2:	4:2:4:1:	4:2:	C[5]-4:S[5]-2:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:S[5]-2:	S[5](C[5]C[5]CH)(S[5]C[5])	C[5](C[5]C[5]HH)(S[5]S[5])(CCHH)(H)	S[5](C[5]C[5]HH)(S[5]C[5])	S[5](C[5]C[5]CH)(S[5]C[5]){4|H<1>}	C[5](C[5]C[5]HH)(S[5]S[5])(CCHH)(H){2|H<1>}	S[5](C[5]C[5]HH)(S[5]C[5]){1|C<4>,3|H<1>}	96.7940	0.288	2	96.7940	0.083	2	97.0590	0.121	4	97.0590	0.121	4	95.5201	3.177	18	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5]	S[5]	4:2:	4:2:4:1:	4:2:	C[5]-4:S[5]-2:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:S[5]-2:	S[5](C[5]C[5]CH)(S[5]C[5])	C[5](C[5]C[5]HN)(S[5]S[5])(CH3)(H)	S[5](C[5]C[5]HH)(S[5]C[5])	S[5](C[5]C[5]CH)(S[5]C[5]){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(S[5]S[5])(CH3)(H){2|H<1>}	S[5](C[5]C[5]HH)(S[5]C[5]){1|C<4>,1|N<3>,2|H<1>}	97.3239	0.000	2	97.3239	0.000	2	97.0590	0.121	4	97.0590	0.121	4	95.5201	3.177	18	95.4542	2.256	26
891	474	891	5:SP3_SP3_SP3	S[5]	C[5]	S[5]	4:2:	4:2:4:4:	4:2:	C[5]-4:S[5]-2:	C[5]-4:S[5]-2:C-4:C-4:	C[5]-4:S[5]-2:	S[5](C[5]C[5]CC)(S[5]C[5])	C[5](C[5]C[5]HO)(S[5]S[5])(CH3)2	S[5](C[5]C[5]HH)(S[5]C[5])	S[5](C[5]C[5]CC)(S[5]C[5]){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(S[5]S[5])(CH3)2{2|H<1>}	S[5](C[5]C[5]HH)(S[5]C[5]){1|H<1>,1|O<2>,2|C<4>}	94.0277	0.000	1	94.0277	0.000	1	94.0277	0.000	1	94.0277	0.000	1	95.5201	3.177	18	95.4542	2.256	26
891	474	891	6:SP3_SP3_SP3	S[5,6]	C[5,5,6]	S[5,6]	4:2:	3:3:2:1:	4:2:	C[5,5,6]-4:S[5,6]-2:	N[5,5]-3:C[5,6]-3:S[5,6]-2:H-1:	Si[5,5,6]-4:S[5,6]-2:	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(S[5,6]Si[5,5,6])	C[5,5,6](N[5,5]Si[5,5,6]C[6a])(C[5,6]N[5,6]H)(S[5,6]S[5,6])(H)	S[5,6](Si[5,5,6]N[5,5]N[5,6]N)(S[5,6]C[5,5,6])	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(S[5,6]Si[5,5,6]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5,5,6](N[5,5]Si[5,5,6]C[6a])(C[5,6]N[5,6]H)(S[5,6]S[5,6])(H){1|N<2>,3|C<3>}	S[5,6](Si[5,5,6]N[5,5]N[5,6]N)(S[5,6]C[5,5,6]){1|H<1>,3|C<3>}	96.6368	0.000	1	96.6368	0.000	1	96.6368	0.000	1	96.6368	0.000	1	96.6368	0.000	1	96.6368	0.000	1
891	474	917	5:SP3_SP3_SP3	S[5,6,6]	C[5,5,6,6]	P[4,5,6,6]	4:4:	4:2:2:3:	4:2:2:1:	C[5,5,6,6]-4:P[4,5,6,6]-4:	C[5,5]-4:S[5,6,6]-2:S[5,6,6]-2:C[6a]-3:	C[4,5,5,6]-4:S[5,6,6]-2:S[4,6]-2:S-1:	S[5,6,6](C[5,5,6,6]S[5,6,6]C[5,5]C[6a])(P[4,5,6,6]C[4,5,5,6]S[4,6]S)	C[5,5,6,6](C[5,5]C[4,5,5,6]HH)(S[5,6,6]P[4,5,6,6])2(C[6a]C[6a]2)	P[4,5,6,6](C[4,5,5,6]P[4,5,6,6]C[5,5]C[6a])(S[5,6,6]C[5,5,6,6])(S[4,6]P[4,5,6,6])(S)	S[5,6,6](C[5,5,6,6]S[5,6,6]C[5,5]C[6a])(P[4,5,6,6]C[4,5,5,6]S[4,6]S){1|P<4>,2|H<1>,3|C<3>}	C[5,5,6,6](C[5,5]C[4,5,5,6]HH)(S[5,6,6]P[4,5,6,6])2(C[6a]C[6a]2){1|S<2>,2|H<1>,2|S<1>,3|C<3>}	P[4,5,6,6](C[4,5,5,6]P[4,5,6,6]C[5,5]C[6a])(S[5,6,6]C[5,5,6,6])(S[4,6]P[4,5,6,6])(S){1|S<1>,1|S<2>,2|H<1>,3|C<3>}	93.8519	0.156	2	93.8519	0.024	2	93.8519	0.024	2	93.8519	0.024	2	93.8519	0.024	2	93.8519	0.024	2
891	474	931	5:SP3_SP3_SPD5	S[5]	C[5]	Si[5,5]	5:4:	2:3:1:1:	2:2:2:2:4:	Si[5,5]-5:C[5]-4:	S[5]-2:C[5]-3:H-1:H-1:	O[5]-2:O[5]-2:S[5]-2:S[5]-2:C-4:	S[5](Si[5,5]O[5]2S[5]C)(C[5]C[5]HH)	C[5](S[5]Si[5,5])(C[5]O[5]N)(H)2	Si[5,5](O[5]C[5])2(S[5]C[5])2(CH3)	S[5](Si[5,5]O[5]2S[5]C)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>}	C[5](S[5]Si[5,5])(C[5]O[5]N)(H)2{1|C<4>,1|O<2>,1|S<2>}	Si[5,5](O[5]C[5])2(S[5]C[5])2(CH3){2|N<3>,4|H<1>}	98.1750	0.095	2	98.1750	0.009	2	98.1750	0.009	2	98.1750	0.009	2	98.1750	0.009	2	98.1750	0.009	2
891	474	955	5:SP3_SP3_SP3	S[5]	C[5,6]	P[5]	4:4:	4:4:2:1:	2:2:2:1:	C[5,6]-4:P[5]-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	O[5]-2:S[5]-2:S-2:S-1:	S[5](C[5,6]C[5,6]C[6]H)(P[5]O[5]SS)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]P[5])(H)	P[5](O[5]C[5,6])(S[5]C[5,6])(SC[6a])(S)	S[5](C[5,6]C[5,6]C[6]H)(P[5]O[5]SS){2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]P[5])(H){1|C<3>,1|C<4>,1|S<1>,1|S<2>,3|H<1>}	P[5](O[5]C[5,6])(S[5]C[5,6])(SC[6a])(S){1|H<1>,3|C<4>}	90.0930	0.000	1	90.0930	0.000	1	90.0930	0.000	1	90.0930	0.000	1	89.9794	1.299	3	94.7702	9.591	23
891	474	955	5:SP3_SP3_SP3	S[5]	C[5,6]	P[5]	4:4:	4:4:2:1:	3:2:2:1:	C[5,6]-4:P[5]-4:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[6a]-3:O[5]-2:S[5]-2:S-1:	S[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]O[5]S)	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]P[5])(H)	P[5](C[6a]C[6a]2)(O[5]C[5,6])(S[5]C[5,6])(S)	S[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]O[5]S){2|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,6]C[6]O[5]C)(C[6]C[6]HH)(S[5]P[5])(H){1|C<4>,1|S<1>,2|C<3>,3|H<1>}	P[5](C[6a]C[6a]2)(O[5]C[5,6])(S[5]C[5,6])(S){2|C<3>,3|C<4>,3|H<1>}	88.7872	0.000	1	88.7872	0.000	1	88.7872	0.000	1	88.7872	0.000	1	89.9794	1.299	3	94.7702	9.591	23
891	474	955	5:SP3_SP3_SP3	S[5]	C[5,6]	P[5]	4:4:	4:4:4:2:	2:2:2:1:	C[5,6]-4:P[5]-4:	C[5]-4:C[6]-4:C[6]-4:S[5]-2:	S[5]-2:O[5]-2:O-2:S-1:	S[5](C[5,6]C[5]C[6]2)(P[5]O[5]OS)	C[5,6](C[5]O[5]HH)(C[6]C[6]HH)2(S[5]P[5])	P[5](S[5]C[5,6])(O[5]C[5])(OC[5,5])(S)	S[5](C[5,6]C[5]C[6]2)(P[5]O[5]OS){2|C<4>,6|H<1>}	C[5,6](C[5]O[5]HH)(C[6]C[6]HH)2(S[5]P[5]){1|C<4>,1|O<2>,1|S<1>,4|H<1>}	P[5](S[5]C[5,6])(O[5]C[5])(OC[5,5])(S){2|C<4>,2|H<1>}	91.0579	0.000	1	91.0579	0.000	1	91.0579	0.000	1	91.0579	0.000	1	89.9794	1.299	3	94.7702	9.591	23
891	474	955	5:SP3_SP3_SP3	S[5]	C[5]	P[5,6]	4:4:	4:2:1:1:	2:3:2:2:	P[5,6]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[6]-2:N[5]-3:N[6]-2:S[5]-2:	S[5](P[5,6]N[5]N[6]2)(C[5]C[5]HH)	C[5](C[5]N[5]HH)(S[5]P[5,6])(H)2	P[5,6](N[6]P[5,6])(N[5]C[5]H)(N[6]P[6])(S[5]C[5])	S[5](P[5,6]N[5]N[6]2)(C[5]C[5]HH){2|P<4>,3|H<1>}	C[5](C[5]N[5]HH)(S[5]P[5,6])(H)2{1|H<1>,2|N<2>}	P[5,6](N[6]P[5,6])(N[5]C[5]H)(N[6]P[6])(S[5]C[5]){2|Cl<1>,1|N<2>,1|N<3>,1|S<2>,4|H<1>}	92.2842	0.918	6	92.2842	0.843	6	92.2842	0.843	6	92.2842	0.843	6	93.0509	4.818	7	94.7702	9.591	23
891	474	955	5:SP3_SP3_SP3	S[5]	C[5]	P[5,6]	4:4:	4:2:1:1:	3:2:2:2:	P[5,6]-4:C[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	N[5]-3:N[6]-2:N[6]-2:S[5]-2:	S[5](P[5,6]N[5]N[6]2)(C[5]C[5]HH)	C[5](C[5]N[5]HH)(S[5]P[5,6])(H)2	P[5,6](N[5]C[5]H)(N[6]P[6])2(S[5]C[5])	S[5](P[5,6]N[5]N[6]2)(C[5]C[5]HH){2|P<4>,3|H<1>}	C[5](C[5]N[5]HH)(S[5]P[5,6])(H)2{1|H<1>,2|N<2>}	P[5,6](N[5]C[5]H)(N[6]P[6])2(S[5]C[5]){4|Cl<1>,1|N<2>,4|H<1>}	97.6516	0.000	1	97.6516	0.000	1	97.6516	0.000	1	97.6516	0.000	1	93.0509	4.818	7	94.7702	9.591	23
891	474	955	5:SP3_SP3_SP3	S[5]	C[5]	P[5]	4:4:	4:2:1:1:	2:2:2:1:	C[5]-4:P[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	O[5]-2:S[5]-2:N-2:S-1:	S[5](C[5]C[5]HH)(P[5]O[5]NS)	C[5](C[5]O[5]HH)(S[5]P[5])(H)2	P[5](O[5]C[5])(S[5]C[5])(NC)(S)	S[5](C[5]C[5]HH)(P[5]O[5]NS){2|H<1>}	C[5](C[5]O[5]HH)(S[5]P[5])(H)2{1|N<2>,1|S<1>}	P[5](O[5]C[5])(S[5]C[5])(NC)(S){4|H<1>}	93.5744	0.000	1	93.5744	0.000	1	93.5744	0.000	1	96.2844	4.701	5	96.8015	3.025	13	94.7702	9.591	23
891	474	955	5:SP3_SP3_SP3	S[5]	C[5]	P[5]	4:4:	4:2:1:1:	2:2:2:1:	C[5]-4:P[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:N-2:S-1:	S[5](C[5]C[5]HH)(P[5]S[5]NS)	C[5](C[5]S[5]HH)(S[5]P[5])(H)2	P[5](S[5]C[5])2(NP[5])(S)	S[5](C[5]C[5]HH)(P[5]S[5]NS){2|H<1>}	C[5](C[5]S[5]HH)(S[5]P[5])(H)2{1|N<2>,1|S<1>}	P[5](S[5]C[5])2(NP[5])(S){4|H<1>}	96.9619	1.791	4	96.9619	3.208	4	96.9619	3.208	4	96.2844	4.701	5	96.8015	3.025	13	94.7702	9.591	23
891	474	955	5:SP3_SP3_SP3	S[5]	C[5]	P[5]	4:4:	4:2:1:1:	2:2:3:1:	C[5]-4:P[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:N-3:S-1:	S[5](C[5]C[5]HH)(P[5]S[5]NS)	C[5](C[5]S[5]HH)(S[5]P[5])(H)2	P[5](S[5]C[5])2(NP[5]C)(S)	S[5](C[5]C[5]HH)(P[5]S[5]NS){2|H<1>}	C[5](C[5]S[5]HH)(S[5]P[5])(H)2{1|N<3>,1|S<1>}	P[5](S[5]C[5])2(NP[5]C)(S){4|H<1>}	97.3403	1.298	4	97.3403	1.684	4	97.3403	1.684	4	97.3403	1.684	4	96.8015	3.025	13	94.7702	9.591	23
891	474	955	5:SP3_SP3_SP3	S[5]	C[5]	P[5]	4:4:	4:2:1:1:	2:2:4:1:	C[5]-4:P[5]-4:	C[5]-4:S[5]-2:H-1:H-1:	S[5]-2:S[5]-2:C-4:S-1:	S[5](C[5]C[5]HH)(P[5]S[5]CS)	C[5](C[5]S[5]HH)(S[5]P[5])(H)2	P[5](S[5]C[5])2(CP[5]HH)(S)	S[5](C[5]C[5]HH)(P[5]S[5]CS){2|H<1>}	C[5](C[5]S[5]HH)(S[5]P[5])(H)2{1|C<4>,1|S<1>}	P[5](S[5]C[5])2(CP[5]HH)(S){4|H<1>}	96.9092	1.817	4	96.9092	3.301	4	96.9092	3.301	4	96.9092	3.301	4	96.8015	3.025	13	94.7702	9.591	23
891	478	727	5:SP2_SP2_SP3	S[5]	C[4,5,6]	C[5,6a]	4:3:	4:3:2:4:	3:2:3:	C[4,5,6]-4:C[5,6a]-3:	C[4,6]-4:N[5,6]-3:S[5]-2:C[4]-4:	C[5,6a]-3:S[5]-2:C[6a]-3:	S[5](C[4,5,6]C[4,6]N[5,6]C[4])(C[5,6a]C[5,6a]C[6a])	C[4,5,6](C[4,6]C[6,6a]C[4]H)(N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(C[4]C[4]CH)	C[5,6a](C[5,6a]N[5,6]C[6a])(S[5]C[4,5,6])(C[6a]C[6a]H)	S[5](C[4,5,6]C[4,6]N[5,6]C[4])(C[5,6a]C[5,6a]C[6a]){1|C<4>,3|H<1>,5|C<3>}	C[4,5,6](C[4,6]C[6,6a]C[4]H)(N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(C[4]C[4]CH){1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]N[5,6]C[6a])(S[5]C[4,5,6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	90.2169	0.000	1	90.2169	0.000	1	90.2169	0.000	1	90.2169	0.000	1	90.2169	0.000	1	91.0588	1.418	2
891	478	727	5:SP2_SP2_SP3	S[5]	C[4,5]	C[5,6a]	3:4:	4:4:2:1:	3:3:2:	C[5,6a]-3:C[4,5]-4:	C[4,5]-4:C[4,5]-4:S[5]-2:H-1:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H)	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]Cl)(S[5]C[5,6a])(H)	C[5,6a](C[5,6a]C[4,5]C[6a])(C[6a]C[6a]H)(S[5]C[4,5])	S[5](C[5,6a]C[5,6a]C[6a])(C[4,5]C[4,5]2H){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	C[4,5](C[4,5]C[5,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]Cl)(S[5]C[5,6a])(H){1|Cl<1>,1|N<3>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[4,5]C[6a])(C[6a]C[6a]H)(S[5]C[4,5]){2|C<3>,2|C<4>,3|H<1>}	91.9007	0.000	1	91.9007	0.000	1	91.9007	0.000	1	91.9007	0.000	1	91.9007	0.000	1	91.0588	1.418	2
891	478	818	5:SP2_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:	3:4:2:1:	3:2:2:	C[4,5]-4:C[5]-3:	N[4,5]-3:C[4]-4:S[5]-2:H-1:	C[5]-3:S[5]-2:N-2:	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]N)	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]HH)(S[5]C[5])(H)	C[5](C[5]N[4,5]C)(S[5]C[4,5])(NC)	S[5](C[4,5]N[4,5]C[4]H)(C[5]C[5]N){2|C<3>,2|H<1>}	C[4,5](N[4,5]C[4]C[5])(C[4]C[4]HH)(S[5]C[5])(H){1|C<3>,1|N<2>,1|O<1>}	C[5](C[5]N[4,5]C)(S[5]C[4,5])(NC){1|C<3>,1|C<4>,1|H<1>}	92.4927	0.000	1	92.4927	0.000	1	92.4927	0.000	1	92.4927	0.000	1	93.0627	5.797	9	93.0627	5.797	9
891	478	818	5:SP2_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:	4:2:2:1:	3:2:2:	C[4,5]-4:C[5]-3:	C[4,5]-4:O[4]-2:S[5]-2:H-1:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[4,5]C[4,5]O[4]H)(C[5]C[6a]N[5])	C[4,5](C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(S[5]C[5])(H)	C[5](C[6a]C[6a]2)(N[5]C[4,5])(S[5]C[4,5])	S[5](C[4,5]C[4,5]O[4]H)(C[5]C[6a]N[5]){1|C<4>,1|H<1>,2|C<3>}	C[4,5](C[4,5]C[4,5]N[5]H)(O[4]C[4,5])(S[5]C[5])(H){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[4,5])(S[5]C[4,5]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	90.0483	0.000	1	90.0483	0.000	1	90.0483	0.000	1	90.0483	0.000	1	93.0627	5.797	9	93.0627	5.797	9
891	478	818	5:SP2_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:	4:3:2:1:	2:2:4:	C[4,5]-4:C[5]-3:	C[4,5]-4:N[4]-3:S[5]-2:H-1:	N[5]-2:S[5]-2:C-4:	S[5](C[4,5]C[4,5]N[4]H)(C[5]N[5]C)	C[4,5](C[4,5]C[4]N[5]H)(N[4]C[4]C)(S[5]C[5])(H)	C[5](N[5]C[4,5])(S[5]C[4,5])(CC[6a]HH)	S[5](C[4,5]C[4,5]N[4]H)(C[5]N[5]C){1|H<1>,2|C<3>}	C[4,5](C[4,5]C[4]N[5]H)(N[4]C[4]C)(S[5]C[5])(H){1|C<4>,1|O<1>}	C[5](N[5]C[4,5])(S[5]C[4,5])(CC[6a]HH){1|C<3>,1|N<3>,2|H<1>}	90.2370	0.000	1	90.2370	0.000	1	90.2370	0.000	1	90.2370	0.000	1	93.0627	5.797	9	93.0627	5.797	9
891	478	818	5:SP2_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:	4:4:2:1:	2:2:3:	C[4,5]-4:C[5]-3:	C[4,5]-4:C[4,5]-4:S[5]-2:H-1:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[4,5]C[4,5]2H)(C[5]C[5]S[5])	C[4,5](C[4,5]C[4,5]S[5]C)(C[4,5]C[4,5]S[5]H)(S[5]C[5])(H)	C[5](S[5]C[4,5])2(C[5]S[5]2)	S[5](C[4,5]C[4,5]2H)(C[5]C[5]S[5]){1|C<3>,1|C<4>,1|H<1>,3|S<2>}	C[4,5](C[4,5]C[4,5]S[5]C)(C[4,5]C[4,5]S[5]H)(S[5]C[5])(H){1|S<2>,3|C<3>}	C[5](S[5]C[4,5])2(C[5]S[5]2){1|H<1>,2|C<4>,3|C<3>}	95.4605	0.974	2	95.4605	0.949	2	95.4605	0.949	2	95.4605	0.949	2	93.0627	5.797	9	93.0627	5.797	9
891	478	818	5:SP2_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:	4:4:2:1:	3:2:1:	C[4,5]-4:C[5]-3:	C[4,5,5]-4:C[4,5]-4:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:	S[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5]H)	C[4,5](C[4,5,5]C[4,5,5]C[5]2)(C[4,5]C[4,5,5]S[5]H)(S[5]C[5])(H)	C[5](C[5]C[4,5,5]H)(S[5]C[4,5])(H)	S[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5]H){1|S<4>,2|C<4>,2|H<1>}	C[4,5](C[4,5,5]C[4,5,5]C[5]2)(C[4,5]C[4,5,5]S[5]H)(S[5]C[5])(H){2|H<1>,2|O<1>,3|C<3>,3|C<4>}	C[5](C[5]C[4,5,5]H)(S[5]C[4,5])(H){1|H<1>,3|C<4>}	91.8983	0.000	1	91.8983	0.000	1	91.8983	0.000	1	91.5247	0.279	2	93.0627	5.797	9	93.0627	5.797	9
891	478	818	5:SP2_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:	4:4:2:1:	3:2:1:	C[4,5]-4:C[5]-3:	C[4,5]-4:C[4]-4:S[5]-2:H-1:	C[5]-3:S[5]-2:H-1:	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H)	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]Cl2)(S[5]C[5])(H)	C[5](C[5]C[4,5]C)(S[5]C[4,5])(H)	S[5](C[4,5]C[4,5]C[4]H)(C[5]C[5]H){2|Cl<1>,1|H<1>,2|C<3>}	C[4,5](C[4,5]C[4]C[5]H)(C[4]C[4]Cl2)(S[5]C[5])(H){1|C<3>,1|H<1>,1|O<1>}	C[5](C[5]C[4,5]C)(S[5]C[4,5])(H){1|C<3>,1|C<4>,2|H<1>}	91.1510	0.000	1	91.1510	0.000	1	91.1510	0.000	1	91.5247	0.279	2	93.0627	5.797	9	93.0627	5.797	9
891	478	818	5:SP2_SP2_SP3	S[5]	C[4,5]	C[5]	4:3:	4:4:2:3:	2:2:3:	C[4,5]-4:C[5]-3:	C[4,5]-4:C[4,5]-4:S[5]-2:C-3:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[4,5]C[4,5]2C)(C[5]C[5]S[5])	C[4,5](C[4,5]C[4,5]S[5]C)(C[4,5]C[4,5]S[5]H)(S[5]C[5])(COO)	C[5](S[5]C[4,5])2(C[5]S[5]2)	S[5](C[4,5]C[4,5]2C)(C[5]C[5]S[5]){1|C<3>,1|C<4>,1|H<1>,3|S<2>}	C[4,5](C[4,5]C[4,5]S[5]C)(C[4,5]C[4,5]S[5]H)(S[5]C[5])(COO){1|H<1>,1|S<2>,2|C<3>}	C[5](S[5]C[4,5])2(C[5]S[5]2){1|H<1>,2|C<4>,3|C<3>}	95.4078	0.724	2	95.4078	0.524	2	95.4078	0.524	2	95.4078	0.524	2	93.0627	5.797	9	93.0627	5.797	9
891	478	891	5:SP3_SP2_SP3	S[5]	C[4,5]	S[5]	4:2:	4:3:3:2:	2:2:	C[4,5]-4:S[5]-2:	C[4]-4:N[4]-3:C[5]-3:S[5]-2:	S[5]-2:N[5]-2:	S[5](C[4,5]C[4]C[5]N[4])(S[5]N[5])	C[4,5](C[4]C[6a]C[4]Cl)(N[4]C[6a]C[4])(C[5]N[5]Cl)(S[5]S[5])	S[5](S[5]C[4,5])(N[5]C[5])	S[5](C[4,5]C[4]C[5]N[4])(S[5]N[5]){2|Cl<1>,3|C<3>}	C[4,5](C[4]C[6a]C[4]Cl)(N[4]C[6a]C[4])(C[5]N[5]Cl)(S[5]S[5]){1|O<1>,4|C<3>}	S[5](S[5]C[4,5])(N[5]C[5]){1|Cl<1>,1|C<4>,1|N<3>}	94.2633	0.000	1	94.2633	0.000	1	94.2633	0.000	1	94.2633	0.000	1	94.2633	0.000	1	94.2633	0.000	1
891	486	818	5:SP2_SP2_SP3	S[5]	C[3,5]	C[5]	4:3:	4:4:3:2:	3:2:2:	C[3,5]-4:C[5]-3:	C[3,5]-4:C[3]-4:C[5]-3:S[5]-2:	C[6a]-3:S[5]-2:N[5]-2:	S[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]N[5])	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5])	C[5](C[6a]C[6a]2)(S[5]C[3,5])(N[5]C[5])	S[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]N[5]){1|H<1>,1|O<1>,5|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(S[5]C[5]){1|N<3>,1|O<1>,5|C<3>}	C[5](C[6a]C[6a]2)(S[5]C[3,5])(N[5]C[5]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	88.7432	0.000	1	88.7432	0.000	1	88.7432	0.000	1	88.7432	0.000	1	88.7432	0.000	1	88.7432	0.000	1
891	538	818	5:SP2_SP2_SPD5	S[5]	Ge[5,5]	C[5,5]	5:3:	2:2:2:2:3:	3:3:2:	Ge[5,5]-5:C[5,5]-3:	S[5]-2:S[5]-2:S[5]-2:S[5]-2:C[5]-3:	C[5,5]-3:N[5]-3:S[5]-2:	S[5](Ge[5,5]C[5]S[5]3)(C[5,5]C[5,5]N[5])	Ge[5,5](S[5]C[5,5])4(C[5]N[5]2)	C[5,5](C[5,5]N[5]S[5])(N[5]C[6a]C[5])(S[5]Ge[5,5])	S[5](Ge[5,5]C[5]S[5]3)(C[5,5]C[5,5]N[5]){3|N<3>,4|C<3>}	Ge[5,5](S[5]C[5,5])4(C[5]N[5]2){2|C<3>,2|C<4>,4|N<3>}	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>}	95.0932	1.840	4	95.0932	3.386	4	95.0932	3.386	4	95.0932	3.386	4	95.0932	3.386	4	95.0932	3.386	4
891	542	542	5:SP3_SP2_SP2	S[5]	N[5]	N[5]	3:3:	3:2:1:	3:2:1:	N[5]-3:N[5]-3:	C[5,6a]-3:S[5]-2:H-1:	C[5,6a]-3:S[5]-2:H-1:	S[5](N[5]C[5,6a]H)2	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(H)	S[5](N[5]C[5,6a]H)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(H){1|C<2>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(H){2|C<3>,2|H<1>}	101.1410	0.000	1	100.6565	0.469	2	100.6565	0.469	2	100.6565	0.469	2	94.1102	36.169	5	94.1102	36.169	5
891	542	542	5:SP3_SP2_SP2	S[5]	N[5]	N[5]	3:3:	3:2:1:	3:2:1:	N[5]-3:N[5]-3:	C[5,6a]-3:S[5]-2:H-1:	C[5,6a]-3:S[5]-2:H-1:	S[5](N[5]C[5,6a]H)2	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(H)	S[5](N[5]C[5,6a]H)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(H){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(H){1|H<1>,3|C<3>}	100.1720	0.000	1	100.6565	0.469	2	100.6565	0.469	2	100.6565	0.469	2	94.1102	36.169	5	94.1102	36.169	5
891	542	542	5:SP3_SP2_SP2	S[5]	N[5]	N[5]	3:3:	3:3:2:	3:3:2:	N[5]-3:N[5]-3:	C[5,5]-3:C[6a]-3:S[5]-2:	C[5,5]-3:C[6a]-3:S[5]-2:	S[5](N[5]C[5,5]C[6a])2	N[5](C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(S[5]N[5])	N[5](C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(S[5]N[5])	S[5](N[5]C[5,5]C[6a])2{6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(S[5]N[5]){2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(S[5]N[5]){2|H<1>,6|C<3>}	90.1448	0.000	1	90.1448	0.000	1	90.1448	0.000	1	89.7460	0.679	3	94.1102	36.169	5	94.1102	36.169	5
891	542	542	5:SP3_SP2_SP2	S[5]	N[5]	N[5]	3:3:	3:3:2:	3:3:2:	N[5]-3:N[5]-3:	C[5]-3:C[6a]-3:S[5]-2:	C[5]-3:C[6a]-3:S[5]-2:	S[5](N[5]C[6a]C[5])2	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]N[5])	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]N[5])	S[5](N[5]C[6a]C[5])2{6|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]N[5]){2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]N[5]){2|H<1>,6|C<3>}	88.7986	0.000	1	88.7986	0.000	1	88.7986	0.000	1	89.7460	0.679	3	94.1102	36.169	5	94.1102	36.169	5
891	542	542	5:SP3_SP2_SP2	S[5]	N[5]	N[5]	3:3:	3:3:2:	3:3:2:	N[5]-3:N[5]-3:	C[6a]-3:C[5]-3:S[5]-2:	C[6a]-3:C[5]-3:S[5]-2:	S[5](N[5]C[6a]C[5])2	N[5](C[6a]C[6a]2)(C[5]C[5]H)(S[5]N[5])	N[5](C[6a]C[6a]2)(C[5]C[5]H)(S[5]N[5])	S[5](N[5]C[6a]C[5])2{2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(S[5]N[5]){3|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]H)(S[5]N[5]){3|C<3>,3|H<1>}	90.2945	0.000	1	90.2945	0.000	1	90.2945	0.000	1	89.7460	0.679	3	94.1102	36.169	5	94.1102	36.169	5
891	542	727	5:SP2_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:	2:2:4:	3:2:2:	C[5,6a]-3:N[5]-3:	S[5]-2:S[5]-2:S-4:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]S)	N[5](S[5]C[5,6a])2(SC[6a]OO)	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5])	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]S){1|C<3>,1|N<2>}	N[5](S[5]C[5,6a])2(SC[6a]OO){2|N<2>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5]){1|C<3>,1|N<2>,1|S<4>}	94.7442	0.452	2	94.7442	0.204	2	94.7442	0.204	2	94.7442	0.204	2	91.6862	7.659	6	91.6862	7.659	6
891	542	727	5:SP2_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:	3:2:4:	3:3:2:	C[5,6a]-3:N[5]-3:	C[5]-3:S[5]-2:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)	N[5](C[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C){1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]H)(S[5]C[5,6a])(CCHH){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]N[5]){1|C<3>,1|C<4>,3|H<1>}	88.6024	0.591	2	88.6024	0.350	2	88.6024	0.350	2	88.6024	0.350	2	91.6862	7.659	6	91.6862	7.659	6
891	542	727	5:SP2_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:	4:2:4:	3:3:2:	C[5,6a]-3:N[5]-3:	C[5]-4:S[5]-2:S-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(S[5]C[5,6a])(SC[6a]OO){2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	91.8032	0.000	1	91.8032	0.000	1	91.7121	0.017	2	91.7121	0.017	2	91.6862	7.659	6	91.6862	7.659	6
891	542	727	5:SP2_SP2_SP2	S[5]	N[5]	C[5,6a]	3:3:	4:2:4:	3:3:2:	C[5,6a]-3:N[5]-3:	C[5]-4:S[5]-2:S-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO){4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|S<4>,2|C<3>,3|H<1>}	91.6209	0.000	1	91.6209	0.000	1	91.7121	0.017	2	91.7121	0.017	2	91.6862	7.659	6	91.6862	7.659	6
891	542	727	5:SP2_SP2_SP3	S[5]	N[5]	C[5,6a]	3:3:	2:2:4:	3:2:2:	C[5,6a]-3:N[5]-3:	S[5]-2:S[5]-2:S-4:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]S)	N[5](S[5]C[5,6a])2(SC[6a]OO)	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5])	S[5](C[5,6a]C[5,6a]N[6a])(N[5]S[5]S){1|C<3>,1|N<2>}	N[5](S[5]C[5,6a])2(SC[6a]OO){2|N<2>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[5a,6a])(S[5]N[5]){1|C<3>,1|N<2>,1|S<4>}	93.9563	0.708	2	93.9563	0.502	2	93.9563	0.502	2	93.9563	0.502	2	93.9563	0.502	2	93.9563	0.502	2
891	542	818	5:SP2_SP2_SP2	S[5]	N[5,6]	C[5]	3:3:	3:3:2:	3:2:2:	N[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](N[5,6]C[5,6]C[6])(C[5]N[5]N)	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]C)(S[5]C[5])	C[5](N[5]C[5,6]Cu)(S[5]N[5,6])(NC)	S[5](N[5,6]C[5,6]C[6])(C[5]N[5]N){1|Cu<4>,1|C<4>,2|C<3>}	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]C)(S[5]C[5]){1|Cu<4>,1|C<3>,1|N<2>,2|H<1>}	C[5](N[5]C[5,6]Cu)(S[5]N[5,6])(NC){2|C<3>}	85.8869	0.401	2	85.8869	0.161	2	85.7701	0.121	3	85.7701	0.121	3	85.7701	0.121	3	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP2	S[5]	N[5,6]	C[5]	3:3:	3:3:2:	3:2:2:	N[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](N[5,6]C[5,6]C[6])(C[5]N[5]N)	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]H)(S[5]C[5])	C[5](N[5]C[5,6]Cu)(S[5]N[5,6])(NC)	S[5](N[5,6]C[5,6]C[6])(C[5]N[5]N){1|Cu<4>,1|H<1>,2|C<3>}	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]H)(S[5]C[5]){1|Cu<4>,1|C<3>,1|N<2>,2|H<1>}	C[5](N[5]C[5,6]Cu)(S[5]N[5,6])(NC){2|C<3>}	85.5364	0.000	1	85.5364	0.000	1	85.7701	0.121	3	85.7701	0.121	3	85.7701	0.121	3	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP2	S[5]	N[5]	C[5]	3:3:	3:2:1:	2:2:3:	C[5]-3:N[5]-3:	C[5]-3:S[5]-2:H-1:	N[5]-2:S[5]-2:N-3:	S[5](C[5]N[5]N)(N[5]C[5]H)	N[5](C[5]N[5]N)(S[5]C[5])(H)	C[5](N[5]C[5])(S[5]N[5])(NHH)	S[5](C[5]N[5]N)(N[5]C[5]H){1|N<3>}	N[5](C[5]N[5]N)(S[5]C[5])(H){1|N<3>}	C[5](N[5]C[5])(S[5]N[5])(NHH){1|H<1>,1|N<3>}	87.0601	0.000	1	87.0601	0.000	1	87.0601	0.000	1	87.0601	0.000	1	90.0135	2.893	7	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP2	S[5]	N[5]	C[5]	3:3:	3:2:2:	3:3:2:	C[5]-3:N[5]-3:	C[5]-3:S[5]-2:N-2:	C[6a]-3:C[5]-3:S[5]-2:	S[5](C[5]C[6a]C[5])(N[5]C[5]N)	N[5](C[5]C[6a]C[5])(S[5]C[5])(NS)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(S[5]N[5])	S[5](C[5]C[6a]C[5])(N[5]C[5]N){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(S[5]C[5])(NS){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]H)(S[5]N[5]){1|N<2>,2|H<1>,3|C<3>}	91.8441	0.000	1	91.8441	0.000	1	91.8441	0.000	1	90.3945	4.202	2	90.0135	2.893	7	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP2	S[5]	N[5]	C[5]	3:3:	3:2:2:	3:3:2:	N[5]-3:C[5]-3:	C[6a]-3:N[5]-2:S[5]-2:	C[5]-3:C[5]-3:S[5]-2:	S[5](N[5]C[6a]N[5])(C[5]C[5]2)	N[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5])	C[5](C[5]C[5,6a]C[5])(C[5]C[6a]N[5])(S[5]N[5])	S[5](N[5]C[6a]N[5])(C[5]C[5]2){5|C<3>}	N[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5])(C[5]C[6a]N[5])(S[5]N[5]){1|N<3>,1|O<1>,5|C<3>}	88.9450	0.000	1	88.9450	0.000	1	88.9450	0.000	1	90.3945	4.202	2	90.0135	2.893	7	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP2	S[5]	N[5]	C[5]	3:3:	3:2:3:	4:2:2:	C[5]-3:N[5]-3:	N[5]-3:S[5]-2:C-3:	C[5,6]-4:S[5]-2:N-2:	S[5](C[5]C[5,6]N)(N[5]N[5]C)	N[5](N[5]C[5,6]C)(S[5]C[5])(COO)	C[5](C[5,6]C[6]2N[5])(S[5]N[5])(NC[6a])	S[5](C[5]C[5,6]N)(N[5]N[5]C){1|C<4>,2|C<3>}	N[5](N[5]C[5,6]C)(S[5]C[5])(COO){1|C<3>,1|C<4>,1|N<2>}	C[5](C[5,6]C[6]2N[5])(S[5]N[5])(NC[6a]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	89.8538	0.000	1	89.8538	0.000	1	89.8538	0.000	1	89.8538	0.000	1	90.0135	2.893	7	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP2	S[5]	N[5]	C[5]	3:3:	3:2:4:	3:2:1:	C[5]-3:N[5]-3:	C[5]-3:S[5]-2:C-4:	C[5]-3:S[5]-2:H-1:	S[5](C[5]C[5]H)(N[5]C[5]C)	N[5](C[5]C[5]O)(S[5]C[5])(CH3)	C[5](C[5]C[5]H)(S[5]N[5])(H)	S[5](C[5]C[5]H)(N[5]C[5]C){1|H<1>,1|O<2>}	N[5](C[5]C[5]O)(S[5]C[5])(CH3){2|H<1>}	C[5](C[5]C[5]H)(S[5]N[5])(H){1|C<4>,1|O<2>}	90.2559	0.000	1	90.2559	0.000	1	90.2559	0.000	1	90.2559	0.000	1	90.0135	2.893	7	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP2	S[5]	N[5]	C[5]	3:3:	3:2:6:	3:2:2:	C[5]-3:N[5]-3:	C[5]-3:S[5]-2:As-6:	C[6a]-3:N[5]-2:S[5]-2:	S[5](C[5]C[6a]N[5])(N[5]C[5]As)	N[5](C[5]C[6a]N[5])(S[5]C[5])(AsF5)	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]N[5])	S[5](C[5]C[6a]N[5])(N[5]C[5]As){3|C<3>}	N[5](C[5]C[6a]N[5])(S[5]C[5])(AsF5){3|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]N[5]){1|As<6>,2|F<1>,3|C<3>}	90.1099	0.000	1	90.1099	0.000	1	90.1099	0.000	1	90.1099	0.000	1	90.0135	2.893	7	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP2	S[5]	N[5]	C[5]	3:3:	3:3:2:	3:2:2:	N[5]-3:C[5]-3:	C[5,5a]-3:C[6a]-3:S[5]-2:	N[5,5a]-3:S[5]-2:N-2:	S[5](N[5]C[5,5a]C[6a])(C[5]N[5,5a]N)	N[5](C[5,5a]N[5,5a]N[5a])(C[6a]C[6a]2)(S[5]C[5])	C[5](N[5,5a]C[5a,6a]C[5,5a])(S[5]N[5])(NC[6a])	S[5](N[5]C[5,5a]C[6a])(C[5]N[5,5a]N){1|N<2>,3|C<3>}	N[5](C[5,5a]N[5,5a]N[5a])(C[6a]C[6a]2)(S[5]C[5]){1|N<2>,2|H<1>,4|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(S[5]N[5])(NC[6a]){1|N<2>,3|C<3>}	92.0260	0.000	1	92.0260	0.000	1	92.0260	0.000	1	92.0260	0.000	1	90.0135	2.893	7	88.7405	6.157	10
891	542	818	5:SP2_SP2_SP3	S[5]	N[5]	C[5]	3:3:	3:2:3:	4:2:2:	C[5]-3:N[5]-3:	N[5]-3:S[5]-2:C-3:	C[5,6]-4:S[5]-2:N-2:	S[5](C[5]C[5,6]N)(N[5]N[5]C)	N[5](N[5]C[5,6]C)(S[5]C[5])(COO)	C[5](C[5,6]C[6]2N[5])(S[5]N[5])(NC[6a])	S[5](C[5]C[5,6]N)(N[5]N[5]C){1|C<4>,2|C<3>}	N[5](N[5]C[5,6]C)(S[5]C[5])(COO){1|C<3>,1|C<4>,1|N<2>}	C[5](C[5,6]C[6]2N[5])(S[5]N[5])(NC[6a]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	90.7367	0.000	1	90.7367	0.000	1	90.7367	0.000	1	90.7367	0.000	1	90.7367	0.000	1	90.7367	0.000	1
891	542	960	5:SP2_SP2_SP2	S[5]	N[5]	N[5]	3:2:	3:2:4:	3:2:	N[5]-3:N[5]-2:	C[5,6a]-3:S[5]-2:B-4:	C[5,6a]-3:S[5]-2:	S[5](N[5]C[5,6a]B)(N[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(BC[6a]3)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	S[5](N[5]C[5,6a]B)(N[5]C[5,6a]){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(BC[6a]3){1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|Br<1>,1|B<4>,2|C<3>}	97.3938	0.000	1	97.3938	0.000	1	97.3938	0.000	1	96.9967	0.315	2	96.9967	0.315	2	96.9967	0.315	2
891	542	960	5:SP2_SP2_SP2	S[5]	N[5]	N[5]	3:2:	3:2:4:	3:2:	N[5]-3:N[5]-2:	C[5,6a]-3:S[5]-2:C-4:	C[5,6a]-3:S[5]-2:	S[5](N[5]C[5,6a]C)(N[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])	S[5](N[5]C[5,6a]C)(N[5]C[5,6a]){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5])(CH3){1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(S[5]N[5]){1|C<4>,1|H<1>,2|C<3>}	96.5995	0.000	1	96.5995	0.000	1	96.5995	0.000	1	96.9967	0.315	2	96.9967	0.315	2	96.9967	0.315	2
891	562	562	5:SP3_SP3_SP3	S[5]	Si[5]	Si[5]	4:4:	4:2:4:4:	4:2:4:4:	Si[5]-4:Si[5]-4:	Si[5]-4:S[5]-2:Si-4:Si-4:	Si[5]-4:S[5]-2:Si-4:Si-4:	S[5](Si[5]Si[5]Si2)2	Si[5](Si[5]Si[5]CC)(S[5]Si[5])(SiC3)2	Si[5](Si[5]Si[5]CC)(S[5]Si[5])(SiC3)2	S[5](Si[5]Si[5]Si2)2{4|C<4>}	Si[5](Si[5]Si[5]CC)(S[5]Si[5])(SiC3)2{2|Si<4>,2|C<4>}	Si[5](Si[5]Si[5]CC)(S[5]Si[5])(SiC3)2{2|Si<4>,2|C<4>}	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1
891	562	727	5:SP2_SP2_SP3	S[5]	Si[5]	C[5,6a]	3:4:	3:2:2:4:	3:3:2:	C[5,6a]-3:Si[5]-4:	N[5]-3:S[5]-2:S-2:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(Si[5]N[5]CS)	Si[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC[6a])(CH3)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Si[5])	S[5](C[5,6a]C[5,6a]C[6a])(Si[5]N[5]CS){1|C<4>,1|H<1>,2|C<3>}	Si[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC[6a])(CH3){2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Si[5]){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	94.9720	0.000	1	94.9720	0.000	1	94.9720	0.000	1	94.7868	0.069	2	94.7868	0.069	2	94.7868	0.069	2
891	562	727	5:SP2_SP2_SP3	S[5]	Si[5]	C[5,6a]	3:4:	3:2:2:4:	3:3:2:	C[5,6a]-3:Si[5]-4:	N[5]-3:S[5]-2:Se-2:C-4:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(Si[5]N[5]SeC)	Si[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SeC[6a])(CH3)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Si[5])	S[5](C[5,6a]C[5,6a]C[6a])(Si[5]N[5]SeC){1|C<4>,1|H<1>,2|C<3>}	Si[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SeC[6a])(CH3){2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]Si[5]){1|Se<2>,1|C<3>,2|C<4>,2|H<1>}	94.6016	0.000	1	94.6016	0.000	1	94.6016	0.000	1	94.7868	0.069	2	94.7868	0.069	2	94.7868	0.069	2
891	562	891	5:SP3_SP3_SP3	S[5]	Si[5,5]	S[5]	4:2:	4:4:2:2:	2:2:	Si[5,5]-4:S[5]-2:	C[5]-4:C[5]-4:S[5]-2:S[5]-2:	S[5]-2:S[5]-2:	S[5](Si[5,5]C[5]2S[5])(S[5]S[5])	Si[5,5](C[5]C[5]Si2)2(S[5]S[5])2	S[5](S[5]Si[5,5])(S[5]S[5])	S[5](Si[5,5]C[5]2S[5])(S[5]S[5]){4|Si<4>,2|C<4>}	Si[5,5](C[5]C[5]Si2)2(S[5]S[5])2{4|H<1>}	S[5](S[5]Si[5,5])(S[5]S[5]){2|C<4>}	102.4210	0.278	4	102.4210	0.077	4	102.4210	0.077	4	102.4210	0.077	4	102.4210	0.077	4	102.4210	0.077	4
891	562	891	6:SP3_SP3_SP3	S[5,6]	Si[5,5,6]	S[5,6]	4:2:	3:3:2:2:	4:2:	Si[5,5,6]-4:S[5,6]-2:	N[5,5]-3:N[5,6]-3:S[5,6]-2:N-2:	C[5,5,6]-4:S[5,6]-2:	S[5,6](Si[5,5,6]N[5,5]N[5,6]N)(S[5,6]C[5,5,6])	Si[5,5,6](N[5,5]C[5,5,6]C[6a])(N[5,6]C[5,6]C[6a])(S[5,6]S[5,6])(NC[6a])	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(S[5,6]Si[5,5,6])	S[5,6](Si[5,5,6]N[5,5]N[5,6]N)(S[5,6]C[5,5,6]){1|H<1>,3|C<3>}	Si[5,5,6](N[5,5]C[5,5,6]C[6a])(N[5,6]C[5,6]C[6a])(S[5,6]S[5,6])(NC[6a]){2|H<1>,4|C<3>}	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(S[5,6]Si[5,5,6]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	95.3813	0.000	1	95.3813	0.000	1	95.3813	0.000	1	95.3813	0.000	1	95.3813	0.000	1	95.3813	0.000	1
891	578	818	5:SP2_SP2_SPD6	S[5]	Ga[3x5]	C[5,6]	6:3:	2:2:2:2:2:2:	3:2:3:	Ga[3x5]-6:C[5,6]-3:	O[5]-2:O[5]-2:O[5]-2:S[5]-2:S[5]-2:S[5]-2:	C[5,6]-3:S[5]-2:C[6]-3:	S[5](Ga[3x5]O[5]3S[5]2)(C[5,6]C[5,6]C[6])	Ga[3x5](O[5]C[5,6])3(S[5]C[5,6])3	C[5,6](C[5,6]C[6]O[5])(S[5]Ga[3x5])(C[6]C[6]H)	S[5](Ga[3x5]O[5]3S[5]2)(C[5,6]C[5,6]C[6]){1|H<1>,6|C<3>}	Ga[3x5](O[5]C[5,6])3(S[5]C[5,6])3{6|C<3>}	C[5,6](C[5,6]C[6]O[5])(S[5]Ga[3x5])(C[6]C[6]H){1|C<4>,1|H<1>,2|S<2>,3|O<2>}	93.5453	0.775	3	93.5453	0.600	3	93.5453	0.600	3	93.5453	0.600	3	93.5453	0.600	3	94.1777	0.678	7
891	578	818	5:SP2_SP2_SPD6	S[5]	Ga[4x5]	C[5]	6:3:	3:3:3:3:2:2:	2:2:3:	Ga[4x5]-6:C[5]-3:	N[5,6]-3:N[5,6]-3:N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:	S[5]-2:N[5]-2:N-3:	S[5](Ga[4x5]N[5,5]2N[5,6]2S[5])(C[5]N[5]N)	Ga[4x5](N[5,6]C[5,6]C[6])2(N[5,5]C[5]N[5])2(S[5]C[5])2	C[5](S[5]Ga[4x5])(N[5]N[5,5])(NCC)	S[5](Ga[4x5]N[5,5]2N[5,6]2S[5])(C[5]N[5]N){1|N<2>,7|C<3>}	Ga[4x5](N[5,6]C[5,6]C[6])2(N[5,5]C[5]N[5])2(S[5]C[5])2{2|H<1>,2|N<3>,6|C<3>}	C[5](S[5]Ga[4x5])(N[5]N[5,5])(NCC){1|C<3>,1|S<2>,3|N<3>}	94.3186	0.552	2	94.3186	0.305	2	94.6519	0.256	4	94.6519	0.256	4	94.6519	0.256	4	94.1777	0.678	7
891	578	818	5:SP2_SP2_SPD6	S[5]	Ga[4x5]	C[5]	6:3:	3:3:3:3:2:2:	2:2:3:	Ga[4x5]-6:C[5]-3:	N[5,6]-3:N[5,6]-3:N[5,5]-3:N[5,5]-3:S[5]-2:S[5]-2:	S[5]-2:N[5]-2:N-3:	S[5](Ga[4x5]N[5,5]2N[5,6]2S[5])(C[5]N[5]N)	Ga[4x5](N[5,6]C[5,6]C[6])2(N[5,5]C[5]N[5])2(S[5]C[5])2	C[5](S[5]Ga[4x5])(N[5]N[5,5])(NC[6a]H)	S[5](Ga[4x5]N[5,5]2N[5,6]2S[5])(C[5]N[5]N){1|N<2>,7|C<3>}	Ga[4x5](N[5,6]C[5,6]C[6])2(N[5,5]C[5]N[5])2(S[5]C[5])2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	C[5](S[5]Ga[4x5])(N[5]N[5,5])(NC[6a]H){1|C<3>,1|S<2>,3|N<3>}	94.9853	0.140	2	94.9853	0.020	2	94.6519	0.256	4	94.6519	0.256	4	94.6519	0.256	4	94.1777	0.678	7
891	606	818	5:SP2_SP2_SP3	S[5]	Ge[5]	C[5]	4:3:	3:3:2:2:	3:2:2:	Ge[5]-4:C[5]-3:	C[6a]-3:C[6a]-3:S[5]-2:S[5]-2:	C[5]-3:S[5]-2:C-2:	S[5](Ge[5]C[6a]2S[5])(C[5]C[5]C)	Ge[5](C[6a]C[6a]2)2(S[5]C[5])2	C[5](C[5]S[5]C)(S[5]Ge[5])(CN)	S[5](Ge[5]C[6a]2S[5])(C[5]C[5]C){1|C<2>,4|C<3>}	Ge[5](C[6a]C[6a]2)2(S[5]C[5])2{2|C<2>,4|C<3>,4|H<1>}	C[5](C[5]S[5]C)(S[5]Ge[5])(CN){2|C<3>}	96.7177	0.203	4	96.7177	0.041	4	96.7177	0.041	4	96.7177	0.041	4	96.7177	0.041	4	96.7177	0.041	4
891	679	818	5:SP2_SP2_SP3	S[5]	B[5,5a]	C[5]	4:3:	2:2:2:2:	2:4:1:	B[5,5a]-4:C[5]-3:	O[5a]-2:O[5a]-2:O[5]-2:S[5]-2:	S[5]-2:P[5]-4:S-1:	S[5](B[5,5a]O[5a]2O[5])(C[5]P[5]S)	B[5,5a](O[5a]C[5a,6a])2(O[5]P[5])(S[5]C[5])	C[5](S[5]B[5,5a])(P[5]O[5]CC)(S)	S[5](B[5,5a]O[5a]2O[5])(C[5]P[5]S){2|C<3>,2|C<4>}	B[5,5a](O[5a]C[5a,6a])2(O[5]P[5])(S[5]C[5]){1|S<1>,2|C<3>,2|C<4>}	C[5](S[5]B[5,5a])(P[5]O[5]CC)(S){2|O<2>}	99.3213	0.000	1	99.3213	0.000	1	99.3213	0.000	1	99.3213	0.000	1	99.3213	0.000	1	99.3213	0.000	1
891	727	727	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,5a]	3:3:	3:3:2:	3:2:2:	C[5,5a]-3:C[5,6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5a]-3:S[5]-2:N[5a]-2:	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[6a]C[6a]H)(S[5]C[5,5a])	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]C[5a])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[6a]C[6a]H)(S[5]C[5,5a]){1|N<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]C[5a]){1|I<1>,3|C<3>}	89.7403	0.159	2	89.7403	0.025	2	89.5203	0.158	3	89.5203	0.158	3	89.5203	0.158	3	89.8348	0.501	4
891	727	727	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,5a]	3:3:	3:3:2:	3:2:2:	C[5,5a]-3:C[5,6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5a]-3:S[5]-2:N[5a]-2:	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[6a]C[6a]H)(S[5]C[5,5a])	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]N[5a])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5,6a](C[5,6a]N[5,5a]C[6a])(C[6a]C[6a]H)(S[5]C[5,5a]){1|N<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]N[5a]){3|C<3>}	89.0805	0.000	1	89.0805	0.000	1	89.5203	0.158	3	89.5203	0.158	3	89.5203	0.158	3	89.8348	0.501	4
891	727	727	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6a]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6a]-3:	N[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]N[5,6a])(C[5,6a]C[5,6a]C[6a])	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(S[5]C[5,6a])	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]H)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]N[5,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,5|C<3>}	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(S[5]C[5,6a]){1|C<4>,1|N<2>,1|O<2>,4|C<3>}	C[5,6a](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]H)(S[5]C[5,6a]){2|H<1>,3|C<3>}	90.7783	0.000	1	90.7783	0.000	1	90.7783	0.000	1	90.7783	0.000	1	90.7783	0.000	1	89.8348	0.501	4
891	727	786	5:SP2_SP2_SP3	S[5]	C[5,6a]	B[5]	3:4:	3:3:2:	3:2:1:1:	C[5,6a]-3:B[5]-4:	C[5a,6a]-3:C[5,6a]-3:S[5]-2:	S[5]-3:S[5]-2:Br-1:Br-1:	S[5](C[5,6a]C[5a,6a]C[5,6a])(B[5]S[5]Br2)	C[5,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[6a]S[5])(S[5]B[5])	B[5](S[5]C[5,6a]C)(S[5]C[5,6a])(Br)2	S[5](C[5,6a]C[5a,6a]C[5,6a])(B[5]S[5]Br2){1|C<4>,1|S<2>,2|C<3>}	C[5,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[6a]S[5])(S[5]B[5]){2|Br<1>,1|B<3>,1|C<3>,1|C<4>,1|H<1>,1|S<2>}	B[5](S[5]C[5,6a]C)(S[5]C[5,6a])(Br)2{2|C<3>}	95.6635	0.000	1	95.6635	0.000	1	95.6635	0.000	1	95.6635	0.000	1	95.6635	0.000	1	95.6635	0.000	1
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5,6]-3:	C[5,5a]-3:N[5a,6]-3:S[5]-2:	C[6,6a]-3:N[5,6]-3:S[5]-2:	S[5](C[5,5a]C[5,5a]N[5a,6])(C[5,6]C[6,6a]N[5,6])	C[5,5a](C[5,5a]N[5,6]S[5a])(N[5a,6]C[5a,6]B[6])(S[5]C[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])	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>}	C[5,5a](C[5,5a]N[5,6]S[5a])(N[5a,6]C[5a,6]B[6])(S[5]C[5,6]){1|B<4>,1|O<2>,4|C<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]){1|H<1>,1|N<3>,1|O<2>,1|S<2>,4|C<3>}	88.3472	0.000	1	88.3472	0.000	1	88.3472	0.000	1	88.3472	0.000	1	88.3472	0.000	1	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5]){1|S<1>,2|C<3>}	C[5](S[5]C[5,5a])2(S){1|C<3>,1|S<2>}	95.8899	0.000	1	95.8899	0.000	1	96.3351	0.373	13	96.3351	0.373	13	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	C[5](S[5]C[5,5a])2(S){1|C<3>,1|S<2>}	96.2110	0.000	1	96.0144	0.022	5	96.3351	0.373	13	96.3351	0.373	13	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|S<1>,2|C<3>}	C[5](S[5]C[5,5a])2(S){1|C<3>,1|S<2>}	95.8911	0.077	2	96.0144	0.022	5	96.3351	0.373	13	96.3351	0.373	13	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|S<1>,2|C<4>}	C[5](S[5]C[5,5a])2(S){1|C<3>,1|S<2>}	96.0393	0.100	2	96.0144	0.022	5	96.3351	0.373	13	96.3351	0.373	13	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|B<4>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5]){1|B<4>,1|N<3>,1|S<1>}	C[5](S[5]C[5,5a])2(S){2|S<2>}	97.3294	0.190	2	97.1899	0.040	4	96.3351	0.373	13	96.3351	0.373	13	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|B<4>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5]){1|B<4>,1|N<4>,1|S<1>}	C[5](S[5]C[5,5a])2(S){2|S<2>}	97.0504	0.069	2	97.1899	0.040	4	96.3351	0.373	13	96.3351	0.373	13	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|C<3>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,1|S<1>}	C[5](S[5]C[5,5a])2(S){2|S<2>}	95.8577	0.107	2	95.8786	0.007	3	96.3351	0.373	13	96.3351	0.373	13	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]S){1|C<3>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|S<1>}	C[5](S[5]C[5,5a])2(S){2|S<2>}	95.9203	0.000	1	95.8786	0.007	3	96.3351	0.373	13	96.3351	0.373	13	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:N[5a]-2:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]S[5]){1|N<2>,3|S<2>}	C[5,5a](C[5,5a]N[5a]S[5])(N[5a]S[5a])(S[5]C[5]){1|C<3>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){2|C<3>,2|N<2>}	94.2620	1.204	2	94.2620	1.450	2	94.2620	1.450	2	93.8283	0.193	100	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:C-3:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]C)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(CCC)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]S[5]C){1|C<3>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5](S[5]C[5,5a])2(CCC){2|S<2>}	94.4806	0.240	2	94.4806	0.057	2	94.4806	0.057	2	93.8283	0.193	100	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]C[5]2)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,1|S<2>,2|C<4>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5](S[5]C[5,5a])2(C[5]C[5]2){2|C<4>,2|S<2>,4|H<1>}	93.7754	0.282	3	93.7754	0.080	3	93.7905	0.195	72	93.8283	0.193	100	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|O<1>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){2|C<3>,2|S<2>}	93.3968	0.436	6	93.7912	0.202	69	93.7905	0.195	72	93.8283	0.193	100	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){2|C<3>,2|S<2>}	93.8253	0.438	62	93.7912	0.202	69	93.7905	0.195	72	93.8283	0.193	100	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){1|C<3>,3|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){2|C<4>,2|S<2>}	94.0399	0.000	1	93.7912	0.202	69	93.7905	0.195	72	93.8283	0.193	100	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5]-2:S[5]-2:C[6]-3:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(C[6]S[6]2)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6]S[5]){1|C<3>,3|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5](S[5]C[5,5a])2(C[6]S[6]2){2|C<4>,2|S<2>}	93.8511	0.323	24	93.8511	0.105	24	93.8511	0.105	24	93.8283	0.193	100	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	2:2:4:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5]-2:S[5]-2:C-4:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)	C[5,5a](C[5,5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(S[5]C[5])	C[5](C[5]C[5,5a])(S[5]C[5,5a])(CCHH)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C){2|C<3>}	C[5,5a](C[5,5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(S[5]C[5]){1|C<3>,1|C<4>,1|S<2>}	C[5](C[5]C[5,5a])(S[5]C[5,5a])(CCHH){1|C<3>,1|S<2>}	91.2858	0.663	4	91.2858	0.439	4	91.2858	0.439	4	91.2858	0.439	4	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	3:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S)	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5])	C[5](N[5]C[5,5a]C)(S[5]C[5,5a])(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|C<3>,1|C<4>,1|S<2>}	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5]){1|C<4>,1|O<1>,1|S<1>}	C[5](N[5]C[5,5a]C)(S[5]C[5,5a])(S){2|S<2>}	91.1849	0.088	3	91.1849	0.008	3	91.4196	0.070	6	91.4196	0.070	6	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	3:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S)	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5])	C[5](N[5]C[5,5a]C[6a])(S[5]C[5,5a])(S)	S[5](C[5,5a]C[5,5a]S[5a])(C[5]N[5]S){1|S<2>,2|C<3>}	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|O<1>,1|S<1>}	C[5](N[5]C[5,5a]C[6a])(S[5]C[5,5a])(S){2|C<3>,2|S<2>}	91.6544	0.028	3	91.6544	0.001	3	91.4196	0.070	6	91.4196	0.070	6	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	3:2:2:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5]-3:S[5]-2:S[5]-2:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](C[5]C[5]S[5])(S[5]C[5,5a])2	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]S[5]){2|C<3>,2|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|O<1>}	C[5](C[5]C[5]S[5])(S[5]C[5,5a])2{1|C<3>,1|S<1>,3|S<2>}	93.4088	0.593	4	93.4088	0.352	4	93.4088	0.352	4	93.8611	0.399	8	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	3:2:2:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[6a]-3:S[5]-2:S[5]-2:	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6a]S[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5](C[6a]C[6a,6a]2)(S[5]C[5,5a])2	S[5](C[5,5a]C[5,5a]S[5a])(C[5]C[6a]S[5]){1|S<2>,3|C<3>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5](C[6a]C[6a,6a]2)(S[5]C[5,5a])2{2|S<2>,4|C<3>}	94.3135	0.180	4	94.3135	0.032	4	94.3135	0.032	4	93.8611	0.399	8	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	4:2:3:	C[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5]-4:S[5]-2:C-3:	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5])	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(CHH)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C){2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5]){2|H<1>,3|C<3>}	C[5](C[5]N[5,5a]HH)(S[5]C[5,5a])(CHH){1|C<3>,1|N<2>}	91.0782	0.075	2	91.0782	0.006	2	90.3928	0.757	4	90.3928	0.757	4	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:2:2:	4:2:3:	C[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5]-4:S[5]-2:C-3:	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a])(S[5]C[5])	C[5](C[5]N[5,5a]C[6a]O)(S[5]C[5,5a])(CCH)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C){1|N<2>,1|O<2>,2|C<3>}	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a])(S[5]C[5]){1|O<2>,3|C<3>}	C[5](C[5]N[5,5a]C[6a]O)(S[5]C[5,5a])(CCH){2|C<3>,2|N<2>}	89.7074	0.621	2	89.7074	0.386	2	90.3928	0.757	4	90.3928	0.757	4	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]O[5a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|O<2>,2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]O[5a])(S[5]C[5]){1|S<1>,3|C<3>}	C[5](S[5]C[5,5a])2(S){2|C<3>}	96.2053	0.255	2	96.2053	0.065	2	96.6062	0.099	15	96.5921	0.096	16	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|H<1>,1|N<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	C[5](S[5]C[5,5a])2(S){2|C<3>}	96.5546	0.286	6	96.5546	0.082	6	96.6062	0.099	15	96.5921	0.096	16	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|H<1>,1|S<1>}	C[5](S[5]C[5,5a])2(S){2|C<3>}	96.7800	0.225	2	96.7800	0.051	2	96.6062	0.099	15	96.5921	0.096	16	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|C<3>,1|C<4>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C)(S[5]C[5]){1|C<4>,1|S<1>}	C[5](S[5]C[5,5a])2(S){1|C<3>,1|S<2>}	96.7000	0.123	2	96.7000	0.015	2	96.6062	0.099	15	96.5921	0.096	16	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|S<2>,2|C<3>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	C[5](S[5]C[5,5a])2(S){1|C<3>,1|S<2>}	97.2487	0.000	1	96.7986	0.162	3	96.6062	0.099	15	96.5921	0.096	16	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S)	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]S[5]S){1|S<2>,2|C<3>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5a]C[5a]C[6a])(S[5]C[5]){1|S<1>,3|C<3>}	C[5](S[5]C[5,5a])2(S){1|C<3>,1|S<2>}	96.5736	0.140	2	96.7986	0.162	3	96.6062	0.099	15	96.5921	0.096	16	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]S)	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5])	C[5](S[5]C[5,5a])2(S)	S[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]S[5]S){1|S<2>,2|C<3>}	C[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]S[5a]S[5])(S[5]C[5]){1|H<1>,1|S<1>,2|C<3>}	C[5](S[5]C[5,5a])2(S){1|C<3>,1|S<2>}	96.3796	0.000	1	96.3796	0.000	1	96.3796	0.000	1	96.5921	0.096	16	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|C<4>,1|N<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	93.8700	0.890	7	93.7727	0.755	8	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|N<3>,2|C<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	93.0912	0.000	1	93.7727	0.755	8	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	93.9462	0.332	12	94.1408	0.126	35	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	94.2624	0.074	2	94.1408	0.126	35	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,2|H<1>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	94.2446	0.493	6	94.1408	0.126	35	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<4>,2|C<3>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	93.6037	0.000	1	94.1408	0.126	35	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,1|N<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|H<1>,2|C<3>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	94.2840	0.236	14	94.1408	0.126	35	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|I<1>,1|N<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5]){1|C<3>,1|C<4>,1|I<1>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	94.0113	0.195	2	94.0113	0.038	2	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	C[5](S[5]C[5,5a])2(C[5]S[5]2)	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]S[5]){1|C<3>,1|H<1>,3|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|C<3>,1|H<1>}	C[5](S[5]C[5,5a])2(C[5]S[5]2){4|C<3>}	94.8790	0.166	14	94.8790	0.028	14	94.2616	0.308	59	94.2616	0.308	59	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-3:S[5]-2:	C[5]-3:S[5]-2:H-1:	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5])	C[5](C[5]N[5,5a]C[6a])(S[5]C[5,5a])(H)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H){1|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5](C[5]N[5,5a]C[6a])(S[5]C[5,5a])(H){1|N<3>,3|C<3>}	88.7769	0.000	1	88.7769	0.000	1	88.5376	0.114	2	88.5376	0.114	2	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5]-3:	N[5,5a]-3:N[5a]-3:S[5]-2:	C[5]-3:S[5]-2:H-1:	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5])	C[5](C[5]N[5,5a]H)(S[5]C[5,5a])(H)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5]){1|C<3>,3|H<1>}	C[5](C[5]N[5,5a]H)(S[5]C[5,5a])(H){1|C<3>,1|N<3>}	88.2984	0.000	1	88.2984	0.000	1	88.5376	0.114	2	88.5376	0.114	2	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[6a]-3:S[5]-2:S[5]-2:	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[6a]S[5])	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	C[5](C[6a]C[6a,6a]2)(S[5]C[5,5a])2	S[5](C[5,5a]C[5,5a]C[5a])(C[5]C[6a]S[5]){1|H<1>,1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	C[5](C[6a]C[6a,6a]2)(S[5]C[5,5a])2{6|C<3>}	94.9599	0.217	4	94.9599	0.047	4	94.9599	0.047	4	94.9599	0.047	4	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5]-3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5]-3:S[5]-2:C-4:	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[5]C)	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	C[5](C[5]N[5,5a]C[6a])(S[5]C[5,5a])(CH3)	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[5]C){1|C<4>,3|C<3>}	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,4|C<4>}	C[5](C[5]N[5,5a]C[6a])(S[5]C[5,5a])(CH3){1|N<3>,3|C<3>}	88.5358	0.000	1	88.5358	0.000	1	88.5358	0.000	1	88.5358	0.000	1	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,5a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5]-3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[6a]C[5])	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	C[5](C[5]N[5,5a]C[6a])(C[6a]C[6a]2)(S[5]C[5,5a])	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[6a]C[5]){1|C<4>,5|C<3>}	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5](C[5]N[5,5a]C[6a])(C[6a]C[6a]2)(S[5]C[5,5a]){1|N<3>,2|H<1>,5|C<3>}	89.1874	0.000	1	89.1874	0.000	1	89.1874	0.000	1	89.1874	0.000	1	94.0498	2.178	218	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5]-3:S[5]-2:N[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]N[5])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(N[5]C[5])	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>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	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>}	90.2532	0.000	1	90.2532	0.000	1	90.2532	0.000	1	90.4260	0.242	3	89.8297	1.584	4	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5]-3:S[5]-2:P[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]P[5])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,5](N[5,5]C[5,6a]C[5,5])(S[5]C[5,6a])(P[5]N[5,5])	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>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|P<2>,2|C<3>,2|H<1>}	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>}	90.9811	0.000	1	90.9811	0.000	1	90.9811	0.000	1	90.4260	0.242	3	89.8297	1.584	4	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5]-3:S[5]-2:Se[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]Se[5])	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(Se[5]C[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]Se[5]){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|Se<2>,2|C<3>,2|H<1>}	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>}	90.0436	0.000	1	90.0436	0.000	1	90.0436	0.000	1	90.4260	0.242	3	89.8297	1.584	4	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,5]-3:N[5,5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]2)	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5])	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])	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>}	C[5,6a](C[5,6a]N[5,5]C[6a])(C[6a]C[6a]H)(S[5]C[5,5]){1|C<3>,1|N<3>,1|P<2>,2|H<1>}	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>}	88.0408	0.000	1	88.0408	0.000	1	88.0408	0.000	1	88.0408	0.000	1	89.8297	1.584	4	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:N[6]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(N[6]C[5a,6])(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	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>}	90.8450	0.000	1	90.8450	0.000	1	91.2229	0.189	3	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:N[6]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(N[6]C[6,6a])(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	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>}	91.4119	0.405	2	91.4119	0.164	2	91.2229	0.189	3	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]F)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]F)(S[5]C[5,6]){1|B<4>,1|C<3>,1|N<2>,2|F<1>}	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>}	89.8896	0.000	1	89.8896	0.000	1	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	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>}	90.1613	0.000	1	90.2367	0.089	12	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|F<1>,1|H<1>,1|N<2>}	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>}	90.2310	0.000	1	90.2367	0.089	12	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	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>}	90.6683	0.000	1	90.2367	0.089	12	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|N<2>,2|H<1>}	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>}	90.4073	0.000	1	90.2367	0.089	12	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|H<1>,1|N<2>,2|C<3>}	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>}	90.1668	0.376	6	90.2367	0.089	12	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|Br<1>,1|B<4>,1|C<3>,1|H<1>,1|N<2>}	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>}	90.2619	0.000	1	90.2367	0.089	12	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>,1|N<2>}	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>}	90.1093	0.000	1	90.2367	0.089	12	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6,6a])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	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>}	91.2604	0.000	1	91.2604	0.000	1	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6,6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	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>}	91.3908	0.160	2	91.3908	0.026	2	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	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>}	91.0206	0.000	1	91.1578	0.069	6	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|N<2>,2|C<3>,2|H<1>}	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>}	91.3028	0.082	2	91.1578	0.069	6	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|N<2>,2|C<3>,2|H<1>}	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>}	90.7091	0.000	1	91.1578	0.069	6	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	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>}	91.1838	0.000	1	91.1578	0.069	6	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	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>}	91.4280	0.000	1	91.1578	0.069	6	90.6236	0.332	22	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:S[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(S[6]C[5,6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	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>}	89.1985	0.269	2	89.1985	0.073	2	89.4758	0.129	4	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:S[6]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]S[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(S[6]C[5a,6])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<3>,1|C<3>,1|S<2>,2|H<1>}	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>}	89.7532	0.074	2	89.7532	0.006	2	89.4758	0.129	4	90.5273	0.493	29	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.5788	0.148	6	90.5381	0.022	9	90.5034	0.070	13	90.4028	0.206	14	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.5217	0.120	2	90.5381	0.022	9	90.5034	0.070	13	90.4028	0.206	14	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]C[6]H)	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.3262	0.000	1	90.5381	0.022	9	90.5034	0.070	13	90.4028	0.206	14	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(S[5]C[5,6a])(C[6]N[6]C)	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.1828	0.000	1	90.1828	0.000	1	90.5034	0.070	13	90.4028	0.206	14	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(C[6]C[6]C)	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){2|H<1>,3|C<3>}	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>}	90.7926	0.000	1	90.8080	0.000	2	90.5034	0.070	13	90.4028	0.206	14	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(C[6]C[6]C)	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<4>,2|C<3>,2|H<1>}	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>}	90.8233	0.000	1	90.8080	0.000	2	90.5034	0.070	13	90.4028	0.206	14	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]Nb[6])(S[5]C[5,6a])(C[6]C[6]H)	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|Nb<6>,2|C<3>,2|H<1>}	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>}	89.9030	0.000	1	89.9030	0.000	1	90.5034	0.070	13	90.4028	0.206	14	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:S[5]-2:N[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]N[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]C)	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	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>}	89.0950	0.000	1	89.0950	0.000	1	89.0950	0.000	1	90.4028	0.206	14	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6]-3:C[5,6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6,6a]-3:N[5,6]-3:S[5]-2:	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	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])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.3988	0.000	1	90.0773	0.207	2	90.1467	0.052	9	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6]-3:C[5,6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6,6a]-3:N[5,6]-3:S[5]-2:	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	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])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	89.7558	0.000	1	90.0773	0.207	2	90.1467	0.052	9	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6]-3:C[5,6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6,6a]-3:N[5,6]-3:S[5]-2:	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	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])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	89.8628	0.000	1	89.8628	0.000	1	90.1467	0.052	9	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6]-3:C[5,6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6,6a]-3:N[5,6]-3:S[5]-2:	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.3586	0.000	1	90.2172	0.017	6	90.1467	0.052	9	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6]-3:C[5,6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6,6a]-3:N[5,6]-3:S[5]-2:	S[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]B[6])(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.1889	0.125	5	90.2172	0.017	6	90.1467	0.052	9	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6,6]-3:N[5,6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[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])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	89.0570	0.000	1	89.0570	0.000	1	89.0570	0.000	1	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6,6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[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])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.0067	0.118	2	90.0067	0.014	2	90.7108	1.363	4	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6,6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5,6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[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])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|O<2>,2|C<3>,2|H<1>}	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>}	91.4150	1.446	2	91.4150	2.091	2	90.7108	1.363	4	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]C)(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	89.5252	0.000	1	89.5252	0.000	1	90.4629	0.358	16	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5,6]H)(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.5953	0.000	1	90.5953	0.000	1	90.4629	0.358	16	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[5a,6]C)(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	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>}	91.9958	0.000	1	91.9958	0.000	1	90.4629	0.358	16	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6,6]C)(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.1778	0.361	6	90.1778	0.130	6	90.4629	0.358	16	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.2879	0.102	2	90.6032	0.141	7	90.4629	0.358	16	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	90.5328	0.181	3	90.6032	0.141	7	90.4629	0.358	16	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5,6]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5,6]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6])	C[5,6](N[5,6]C[5,6a]B[6])(C[6]C[6a]C[6])(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]N[5,6]C[6a])(C[6a]C[6a]H)(S[5]C[5,6]){1|B<4>,2|C<3>,2|H<1>}	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>}	91.0241	0.448	2	90.6032	0.141	7	90.4629	0.358	16	90.3542	0.436	30	90.4323	0.411	73	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:2:2:	2:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]N[6a])(C[5]S[5]S)	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5])	C[5](S[5]C[5,6a])2(S)	S[5](C[5,6a]C[5,6a]N[6a])(C[5]S[5]S){1|C<3>,1|N<2>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5]){1|C<2>,1|C<3>,1|S<1>}	C[5](S[5]C[5,6a])2(S){2|N<2>}	96.4075	0.230	2	96.4075	0.053	2	96.4075	0.053	2	96.4075	0.053	2	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a,6a])(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]S[5]){1|C<3>,1|N<2>,2|S<2>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a,6a])(S[5]C[5]){3|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){2|C<3>,2|N<2>}	95.6071	0.540	4	95.6071	0.292	4	95.3950	0.196	10	95.3950	0.196	10	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:2:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:N[6a]-2:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]S[5]){1|C<3>,1|N<2>,2|S<2>}	C[5,6a](C[5,6a]N[6a]S[5])(N[6a]C[6a])(S[5]C[5]){1|H<1>,2|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){2|C<3>,2|N<2>}	95.2537	0.344	6	95.2537	0.118	6	95.3950	0.196	10	95.3950	0.196	10	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:2:2:	3:2:1:	C[5,6a]-3:C[5]-3:	N[5,6a]-3:N[6a]-2:S[5]-2:	C[5]-3:S[5]-2:H-1:	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]H)	C[5,6a](N[5,6a]C[6a,6a]C[5])(N[6a]N[6a])(S[5]C[5])	C[5](C[5]N[5,6a]H)(S[5]C[5,6a])(H)	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]H){1|C<3>,1|H<1>,1|N<2>}	C[5,6a](N[5,6a]C[6a,6a]C[5])(N[6a]N[6a])(S[5]C[5]){2|C<3>,2|H<1>}	C[5](C[5]N[5,6a]H)(S[5]C[5,6a])(H){1|C<3>,1|N<2>}	90.0061	0.000	2	90.0061	0.000	2	90.2516	0.181	3	90.2516	0.181	3	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:2:2:	3:2:1:	C[5,6a]-3:C[5]-3:	N[5,6a]-3:N[6a]-2:S[5]-2:	C[5]-3:S[5]-2:H-1:	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]H)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5])	C[5](C[5]N[5,6a]H)(S[5]C[5,6a])(H)	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]H){1|H<1>,2|C<3>}	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|N<2>,1|S<1>,2|H<1>}	C[5](C[5]N[5,6a]H)(S[5]C[5,6a])(H){1|C<3>,1|N<2>}	90.7426	0.000	1	90.7426	0.000	1	90.2516	0.181	3	90.2516	0.181	3	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:2:2:	4:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:S[6a]-2:S[5]-2:	C[5]-4:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]S[6a])(C[5]C[5]N)	C[5,6a](C[5,6a]C[6a]C[5])(S[6a]C[6a,6a])(S[5]C[5])	C[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(NO)	S[5](C[5,6a]C[5,6a]S[6a])(C[5]C[5]N){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(S[6a]C[6a,6a])(S[5]C[5]){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(NO){1|S<2>,3|C<3>}	89.7892	0.000	1	89.7892	0.000	1	89.7892	0.000	1	89.7892	0.000	1	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5]-2:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]2)(C[5]C[5]H)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]S[5])(S[5]C[5])	C[5](C[5]C[5,6a])(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]2)(C[5]C[5]H){1|S<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]S[5])(S[5]C[5]){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	C[5](C[5]C[5,6a])(S[5]C[5,6a])(H){2|C<3>}	91.5536	0.157	2	91.5536	0.025	2	91.5536	0.025	2	96.1730	6.039	10	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5])	C[5](S[5]C[5,6a])2(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S){1|C<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5]){1|C<3>,1|S<1>,2|H<1>}	C[5](S[5]C[5,6a])2(S){2|C<3>}	96.7888	0.353	2	96.7888	0.125	2	97.3148	0.194	6	96.1730	6.039	10	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|C<3>,1|H<1>,1|S<1>}	C[5](S[5]C[5,6a])2(S){2|C<3>}	97.5421	0.107	2	97.5778	0.006	4	97.3148	0.194	6	96.1730	6.039	10	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]S){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[5](S[5]C[5,6a])2(S){2|C<3>}	97.6135	0.029	2	97.5778	0.006	4	97.3148	0.194	6	96.1730	6.039	10	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:1:	C[5,6a]-3:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:S[5]-2:	S[5]-2:S[5]-2:S-1:	S[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]S)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]S[5])(S[5]C[5])	C[5](S[5]C[5,6a])2(S)	S[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]S[5]S){3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a,6a]S[5])(S[5]C[5]){1|H<1>,1|N<2>,1|S<1>,3|C<3>}	C[5](S[5]C[5,6a])2(S){2|C<3>}	97.3667	0.053	2	97.3667	0.003	2	97.3667	0.003	2	96.1730	6.039	10	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6,6a]-3:S[5]-2:	C[5]-2:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6,6a])(C[5]C[5]C[6])	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]C[6])(S[5]C[5])	C[5](C[5]C[5,6a])(S[5]C[5,6a])(C[6]C[6]2)	S[5](C[5,6a]C[5,6a]C[6,6a])(C[5]C[5]C[6]){2|C<3>,3|C<2>}	C[5,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]C[6])(S[5]C[5]){2|C<2>,3|C<3>}	C[5](C[5]C[5,6a])(S[5]C[5,6a])(C[6]C[6]2){2|C<2>,2|C<3>}	92.0082	0.264	2	92.0082	0.069	2	92.0082	0.069	2	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	O[5]-2:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C)	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](O[5]C[5,6a])(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]C){1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5](O[5]C[5,6a])(S[5]C[5,6a])(CCH){2|C<3>}	89.5519	0.000	1	89.5519	0.000	1	89.5519	0.000	1	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a,6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.6366	0.000	1	95.6366	0.000	1	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.6464	0.274	6	95.6464	0.075	6	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]C)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|C<2>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[5a,6a]C)(S[5]C[5]){1|C<2>,1|N<2>,2|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.6783	0.361	2	95.6783	0.130	2	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,1|N<2>,2|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.9015	0.230	15	95.9165	0.062	20	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.6567	0.000	1	95.9165	0.062	20	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	96.0380	0.321	4	95.9165	0.062	20	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|C<2>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(S[5]C[5]){2|C<3>,2|H<1>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	94.9987	0.810	5	94.9987	0.656	5	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|H<1>,2|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.3473	1.441	7	95.3813	0.451	74	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|H<1>,2|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.3399	0.134	2	95.3813	0.451	74	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	94.8776	0.772	16	95.3813	0.451	74	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,1|O<2>,2|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.2067	0.118	3	95.3813	0.451	74	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){2|C<3>,2|C<4>}	95.2815	0.196	4	95.3813	0.451	74	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.6029	0.353	42	95.3813	0.451	74	95.4853	0.404	108	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:3:	C[5,6a]-3:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:S[5]-2:	S[5]-2:S[5]-2:C[5]-3:	S[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]S[5])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(S[5]C[5])	C[5](S[5]C[5,6a])2(C[5]S[5]2)	S[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]S[5]){2|S<2>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(S[5]C[5]){2|H<1>,4|C<3>}	C[5](S[5]C[5,6a])2(C[5]S[5]2){4|C<3>}	95.3140	0.000	1	95.3140	0.000	1	95.3140	0.000	1	95.3687	0.911	112	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	2:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	S[5]-2:S[5]-2:B-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]B)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(S[5]C[5])	C[5](S[5]C[5,6a])2(BC[6a]3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]B){1|F<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]F)(S[5]C[5]){1|B<4>,1|C<3>,2|F<1>}	C[5](S[5]C[5,6a])2(BC[6a]3){2|C<3>}	97.4538	0.274	4	97.4538	0.075	4	97.4538	0.075	4	97.4538	0.075	4	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,3|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(H){2|C<3>}	90.1021	0.331	6	90.1021	0.109	6	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Co<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Co<4>,1|C<3>,3|H<1>}	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(H){2|C<3>}	88.7841	0.000	1	88.7841	0.000	1	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Cu<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,1|C<3>,3|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(H){2|C<3>}	88.9591	0.113	2	88.9206	0.011	3	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Cu<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<5>,1|C<3>,3|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(H){2|C<3>}	88.8435	0.000	1	88.9206	0.011	3	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,4|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(H){2|C<3>}	90.1023	0.359	5	90.1023	0.129	5	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Ir<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,1|C<3>,3|H<1>}	C[5](N[5]C[5,6a]Ir)(S[5]C[5,6a])(H){2|C<3>}	89.4759	0.000	1	89.4759	0.000	1	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Os)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Os<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|Os<5>,1|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Os)(S[5]C[5,6a])(H){2|C<3>}	89.6716	0.301	2	89.6716	0.091	2	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Pd<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,1|C<3>,3|H<1>}	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(H){2|C<3>}	88.8329	0.249	2	88.8329	0.062	2	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:H-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]N)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H){1|Zn<4>,1|N<3>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]N)(S[5]C[5]){1|Zn<4>,1|C<3>,3|H<1>}	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(H){2|C<3>}	89.2625	0.054	2	89.2625	0.003	2	89.6218	0.356	22	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<3>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,1|C<3>,1|S<1>,2|H<1>}	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S){2|C<3>,2|N<3>}	91.5100	0.214	2	91.6841	0.114	3	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<4>,1|C<3>,1|S<1>,2|H<1>}	C[5](N[5]C[5,6a]B[6])(S[5]C[5,6a])(S){1|H<1>,2|C<3>,2|N<3>}	92.0325	0.000	1	91.6841	0.114	3	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|S<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	92.5781	0.000	1	92.1136	0.295	7	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	91.9701	0.588	5	92.1136	0.295	7	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|S<1>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(S){2|C<3>}	92.3665	0.000	1	92.1136	0.295	7	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,1|S<1>,2|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(S){2|C<3>}	91.6980	0.000	1	92.0374	0.113	4	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|S<1>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(S){2|C<3>}	92.1506	0.304	3	92.0374	0.113	4	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]N)(S[5]C[5])	C[5](N[5]C[5,6a]C[6a])(S[5]C[5,6a])(S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<3>,1|N<3>,2|N<2>}	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]N)(S[5]C[5]){1|C<4>,1|S<1>,2|C<3>}	C[5](N[5]C[5,6a]C[6a])(S[5]C[5,6a])(S){1|N<2>,3|C<3>}	91.6000	0.000	1	91.6000	0.000	1	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(S[5]C[5])	C[5](N[5]C[5,6a]C[6a])(S[5]C[5,6a])(S)	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>}	C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(S[5]C[5]){1|S<1>,3|C<3>}	C[5](N[5]C[5,6a]C[6a])(S[5]C[5,6a])(S){1|N<2>,3|C<3>}	91.7037	0.274	3	91.7037	0.075	3	91.9282	0.189	18	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:Se-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(Se)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Se<1>,1|C<3>,1|C<4>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(Se){2|C<3>}	92.6927	0.731	2	92.6927	0.534	2	92.5631	0.317	3	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:Se-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(Se)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]Se){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Se<1>,1|C<3>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(Se){2|C<3>}	92.3039	0.000	1	92.3039	0.000	1	92.5631	0.317	3	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:1:	C[5,6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:S[5]-2:H-1:	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]H)	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]N[5,6a]C[5])(S[5]C[5,6a])(H)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]N[5,6a]C[5])(S[5]C[5,6a])(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	90.2716	0.462	2	90.2716	0.213	2	90.2716	0.213	2	90.7693	1.701	45	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,5]-3:S[5]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5,5]C[4,5,5,6]C[5,5,4x6])(S[5]C[5,6a])2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]S[5]){1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5](C[5,5]C[4,5,5,6]C[5,5,4x6])(S[5]C[5,6a])2{2|C<3>,6|C<4>}	97.1537	0.010	2	97.1537	0.000	2	97.1537	0.000	2	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5a]-3:S[5]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5a]S[5a]2)(S[5]C[5,6a])2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]S[5]){1|H<1>,2|C<3>,2|S<2>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5](C[5a]S[5a]2)(S[5]C[5,6a])2{4|C<3>}	95.5082	0.496	12	95.5082	0.246	12	95.5082	0.246	12	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6a]-3:S[5]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6,6a]H)(S[5]C[5])	C[5](C[6a]C[6a,6a]2)(S[5]C[5,6a])2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	C[5](C[6a]C[6a,6a]2)(S[5]C[5,6a])2{6|C<3>}	96.3094	0.086	2	96.3094	0.007	2	96.9889	0.623	4	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[6a]-3:S[5]-2:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5])	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[6a]C[6a,6a]C[6a])(S[5]C[5,6a])2	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>}	C[5](C[6a]C[6a,6a]C[6a])(S[5]C[5,6a])2{1|H<1>,5|C<3>}	97.6684	0.122	2	97.6684	0.015	2	96.9889	0.623	4	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<4>,1|F<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Zn<4>,1|C<2>,1|C<3>,2|F<1>}	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CC){2|C<3>}	90.4029	0.000	1	90.4029	0.000	1	90.4203	0.001	2	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC){2|C<3>}	90.4378	0.000	1	90.4378	0.000	1	90.4203	0.001	2	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Al)(S[5]C[5,6a])(NC[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Al<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5](N[5]C[5,6a]Al)(S[5]C[5,6a])(NC[5]){2|C<3>}	90.3002	0.014	2	90.3002	0.000	2	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NC){2|C<3>}	90.6587	0.000	1	90.6587	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NC[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NC[5]){2|C<3>}	91.0518	0.342	4	91.0518	0.117	4	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NN)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(NN){2|C<3>}	90.3325	0.626	3	90.3325	0.392	3	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C[5a])(S[5]C[5,6a])(NH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|N<2>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C[5a])(S[5]C[5,6a])(NH){1|N<2>,1|N<3>,2|C<3>}	92.2628	0.000	1	92.2628	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(NS)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Cu<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(NS){2|C<3>}	89.7340	0.000	1	89.7340	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NH){2|C<3>}	89.8783	0.000	1	89.8783	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NN)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NN){2|C<3>}	90.5473	0.000	1	90.5473	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NP)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cl<1>,1|C<3>,1|N<2>,2|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NP){2|C<3>}	90.7904	0.000	1	90.7904	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NS)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NS){2|C<3>}	90.9249	0.000	1	90.9249	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(S[5]C[5,6a])(NP)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Ir<8>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cl<1>,1|Ir<8>,1|C<3>,1|H<1>,1|N<2>}	C[5](N[5]C[5,6a]Ir)(S[5]C[5,6a])(NP){2|C<3>}	90.6713	0.000	1	90.6713	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ni)(S[5]C[5,6a])(NN)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Ni<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ni<6>,1|C<3>,1|N<2>,2|H<1>}	C[5](N[5]C[5,6a]Ni)(S[5]C[5,6a])(NN){2|C<3>}	88.6880	0.000	1	88.6880	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NC[6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,1|S<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,1|S<4>,2|H<1>}	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NC[6a]){2|C<3>}	91.2109	0.000	1	91.2109	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NS)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,1|S<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,1|S<4>,2|H<1>}	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NS){2|C<3>}	90.9526	0.000	1	90.9526	0.000	1	90.6062	0.562	20	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:O-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(OC[6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O){1|Pd<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,1|C<3>,1|O<2>,2|H<1>}	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(OC[6a]){2|C<3>}	88.3153	0.000	1	88.3153	0.000	1	88.3153	0.000	1	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:P-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Fe)(S[5]C[5,6a])(PC[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P){1|Fe<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Fe<4>,1|C<3>,1|P<2>,2|H<1>}	C[5](N[5]C[5,6a]Fe)(S[5]C[5,6a])(PC[5]){2|C<3>}	90.8373	0.110	5	90.8373	0.012	5	90.8980	0.032	6	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:P-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(PC[5a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|P<2>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(PC[5a]){2|C<3>}	91.2015	0.000	1	91.2015	0.000	1	90.8980	0.032	6	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SBi)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SBi){2|C<3>}	92.3093	0.845	3	92.3093	0.715	3	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SHg)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SHg){2|C<3>}	91.6013	0.039	3	91.6013	0.002	3	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRe)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<5>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRe){2|C<3>}	90.3578	0.198	3	90.3578	0.039	3	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<3>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu){2|C<3>}	91.0489	0.326	4	90.9382	0.082	14	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu){2|C<3>}	91.2080	0.432	2	90.9382	0.082	14	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<5>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SRu){2|C<3>}	90.8153	0.186	8	90.9382	0.082	14	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SSb)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|B<3>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|B<3>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(SSb){2|C<3>}	91.6853	0.665	6	91.6853	0.442	6	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SBr)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SBr){2|C<3>}	90.6383	0.079	2	90.6383	0.006	2	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SC){2|C<3>}	90.5142	0.000	1	90.5142	0.000	1	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SI)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(SI){2|C<3>}	90.9159	0.459	2	90.9159	0.211	2	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Fe)(S[5]C[5,6a])(SFe)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Fe<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Fe<4>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Fe)(S[5]C[5,6a])(SFe){2|C<3>}	90.5337	0.000	1	90.5337	0.000	1	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SBr)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|S<2>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SBr){2|C<3>}	90.7216	0.000	1	90.7216	0.000	1	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SI)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|S<2>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SI){2|C<3>}	90.8069	0.212	2	90.8069	0.045	2	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SRu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|S<2>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(SRu){2|C<3>}	90.9978	0.000	1	90.9978	0.000	1	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ni)(S[5]C[5,6a])(SNi)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Ni<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ni<4>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Ni)(S[5]C[5,6a])(SNi){2|C<3>}	90.1356	0.342	12	90.0838	0.133	14	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ni)(S[5]C[5,6a])(SNi)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Ni<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ni<6>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Ni)(S[5]C[5,6a])(SNi){2|C<3>}	89.7729	0.460	2	90.0838	0.133	14	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]P)(S[5]C[5,6a])(SRu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|H<1>,1|P<4>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|P<4>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]P)(S[5]C[5,6a])(SRu){2|C<3>}	90.8630	0.261	2	90.8630	0.068	2	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(SC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Pd<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(SC){2|C<3>}	89.7227	0.200	2	89.7227	0.040	2	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(SPd)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Pd<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(SPd){2|C<3>}	90.3636	0.259	8	90.3636	0.067	8	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(SPt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Pt<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(SPt){2|C<3>}	90.3233	0.257	6	90.0173	0.229	10	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(SPt)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Pt<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<5>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(SPt){2|C<3>}	89.5584	0.332	4	90.0173	0.229	10	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Re)(S[5]C[5,6a])(SC[5])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Re<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Re<6>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Re)(S[5]C[5,6a])(SC[5]){2|C<3>}	88.9031	0.000	1	88.9031	0.000	1	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Re)(S[5]C[5,6a])(SS)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Re<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Re<6>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Re)(S[5]C[5,6a])(SS){2|C<3>}	89.3795	0.000	1	89.3795	0.000	1	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Sn)(S[5]C[5,6a])(SSn)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Sn<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Sn<5>,1|C<3>,1|S<2>,2|H<1>}	C[5](N[5]C[5,6a]Sn)(S[5]C[5,6a])(SSn){2|C<3>}	89.6064	0.000	1	89.6064	0.000	1	90.6007	0.586	78	91.3751	4.270	125	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]C)(S[5]C[5])	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(CC[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5,6a]C)(S[5]C[5]){1|H<1>,1|O<1>,1|S<2>,2|C<3>}	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(CC[6a]H){2|C<3>}	91.7859	0.118	2	91.7859	0.014	2	91.6572	0.125	11	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(CC[6a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|H<1>,1|O<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]O)(S[5]C[5,6a])(CC[6a]H){2|C<3>}	91.6286	0.386	9	91.6286	0.149	9	91.6572	0.125	11	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|H<1>,3|C<3>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	91.0864	0.000	1	91.0864	0.000	1	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Cu<4>,1|F<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Cu<4>,2|C<3>,2|F<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH){2|C<3>}	89.5483	0.193	2	89.5483	0.037	2	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<4>,1|F<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Zn<4>,2|C<3>,2|F<1>}	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CCH){2|C<3>}	90.3927	0.000	1	90.3927	0.000	1	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Al)(S[5]C[5,6a])(CC[5]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Al<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Al)(S[5]C[5,6a])(CC[5]H){2|C<3>}	90.7129	0.000	1	90.7129	0.000	1	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC){2|C<3>}	91.4308	0.089	2	91.4308	0.008	2	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	90.9515	0.000	1	91.0666	0.068	25	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	91.0714	0.265	24	91.0666	0.068	25	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4]H){2|C<3>}	91.2706	0.208	7	91.2706	0.043	7	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H){2|C<3>}	91.3549	0.202	10	91.2875	0.058	12	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[4a]H){2|C<3>}	90.9504	0.070	2	91.2875	0.058	12	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br){2|C<3>}	90.6840	0.000	1	90.6840	0.000	1	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]C){2|C<3>}	92.0384	0.553	3	92.0384	0.306	3	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Cl){2|C<3>}	91.7307	0.000	1	91.7307	0.000	1	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]H){2|C<3>}	92.2510	0.000	1	92.2510	0.000	1	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S){2|C<3>}	90.9013	0.000	1	90.9013	0.000	1	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(CNO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Co<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Co<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(CNO){2|C<3>}	88.7249	0.095	2	88.7249	0.009	2	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Cu<2>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<2>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH){2|C<3>}	89.6995	0.000	1	89.8436	0.042	2	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Cu<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH){2|C<3>}	89.9877	0.000	1	89.8436	0.042	2	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Fe)(S[5]C[5,6a])(CSS)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Fe<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Fe<5>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Fe)(S[5]C[5,6a])(CSS){2|C<3>}	89.0759	0.000	1	89.0759	0.000	1	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	90.5850	0.509	2	90.5850	0.259	2	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Ir<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ir)(S[5]C[5,6a])(CCH){2|C<3>}	90.2884	0.175	2	90.2884	0.031	2	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CCH){2|C<3>}	90.3615	0.148	2	90.3615	0.022	2	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CNO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<5>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CNO){2|C<3>}	88.8340	0.132	3	88.8340	0.017	3	90.8615	0.666	72	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]C[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	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>}	91.2470	0.000	1	91.2470	0.000	1	91.2470	0.000	1	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(S[5]C[5,6a])(C[6]C[6]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Ir<6>,1|F<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ir)(S[5]C[5,6a])(C[6]C[6]2){1|C<2>,1|H<1>,3|C<3>}	88.9682	0.000	1	88.9682	0.000	1	89.8363	0.461	5	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C[6]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ti)(S[5]C[5,6a])(C[6]C[6]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Ti<8>,1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ti<8>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ti)(S[5]C[5,6a])(C[6]C[6]2){1|H<1>,1|O<2>,4|C<3>}	90.0533	0.548	4	90.0533	0.301	4	89.8363	0.461	5	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Co<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Co<4>,1|C<3>,1|N<3>,2|H<1>}	C[5](N[5]C[5,6a]Co)(S[5]C[5,6a])(NHH){2|C<3>}	89.6114	0.094	2	89.6114	0.009	2	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Cu<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,1|C<3>,1|N<3>,2|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(NHH){2|C<3>}	89.7191	0.217	2	89.7585	0.028	3	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Cu<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<5>,1|C<3>,1|N<3>,2|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(NHH){2|C<3>}	89.8374	0.000	1	89.7585	0.028	3	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH){2|C<3>}	90.1536	0.190	6	90.0859	0.143	31	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH){2|C<3>}	90.0486	0.000	1	90.0859	0.143	31	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH){2|C<3>}	90.0679	0.430	23	90.0859	0.143	31	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,2|H<1>,2|N<3>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHH){2|C<3>}	90.1327	0.000	1	90.0859	0.143	31	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,3|H<1>}	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NHN){2|C<3>}	89.4900	0.305	3	89.4900	0.093	3	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(NHP)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Pd<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cl<1>,1|Pd<4>,1|C<3>,1|H<1>,1|N<3>}	C[5](N[5]C[5,6a]Pd)(S[5]C[5,6a])(NHP){2|C<3>}	88.7736	0.182	2	88.7736	0.033	2	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Pt<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|H<1>,2|N<3>}	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(NHH){2|C<3>}	89.6003	0.237	2	89.6003	0.056	2	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Ru<9>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ru<9>,1|C<3>,1|N<3>,2|H<1>}	C[5](N[5]C[5,6a]Ru)(S[5]C[5,6a])(NCH){2|C<3>}	89.0251	0.060	2	89.0251	0.004	2	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NC[6a]Ni)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,1|S<3>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<3>,1|S<3>,2|H<1>}	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(NC[6a]Ni){2|C<3>}	91.0823	0.000	1	91.0823	0.000	1	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(NHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|Zn<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,1|C<3>,1|N<3>,2|H<1>}	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(NHH){2|C<3>}	89.3467	0.287	4	89.3467	0.082	4	89.8580	0.275	50	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:N[5]-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Mo)(S[5]C[5,6a])(N[5]C[5]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2){1|Mo<9>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Mo<9>,1|C<3>,1|N<3>,2|H<1>}	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>}	88.2220	0.308	3	88.2220	0.095	3	88.2220	0.095	3	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:S-3:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(SCu2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S){1|Cu<3>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<3>,1|C<3>,1|S<3>,2|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(SCu2){2|C<3>}	90.1472	0.058	3	90.1472	0.003	3	90.1472	0.003	3	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:3:	C[5,6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:S[5]-2:C-3:	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(CN[6]C)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C){1|H<1>,3|C<3>}	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|H<1>,3|C<3>}	C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(CN[6]C){2|C<3>}	91.5555	0.000	1	91.5555	0.000	1	91.5555	0.000	1	90.4811	0.887	146	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,2|C<4>,2|H<1>}	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CH3){2|C<3>}	91.0692	0.000	1	91.0692	0.000	1	90.2938	0.190	9	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CHHO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Cu<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<5>,1|C<3>,1|C<4>,2|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CHHO){2|C<3>}	89.6530	0.000	1	89.6530	0.000	1	90.2938	0.190	9	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Os)(S[5]C[5,6a])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Os<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|Os<5>,1|C<3>,1|C<4>,1|H<1>}	C[5](N[5]C[5,6a]Os)(S[5]C[5,6a])(CH3){2|C<3>}	90.5076	0.000	1	90.6255	0.028	2	90.2938	0.190	9	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Os)(S[5]C[5,6a])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Os<6>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Os<6>,1|C<3>,1|H<1>,2|C<4>}	C[5](N[5]C[5,6a]Os)(S[5]C[5,6a])(CH3){2|C<3>}	90.7434	0.000	1	90.6255	0.028	2	90.2938	0.190	9	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Pt<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(CH3){2|C<3>}	89.9187	0.000	1	90.0738	0.049	3	90.2938	0.190	9	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Pt<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,1|C<3>,1|C<4>,2|H<1>}	C[5](N[5]C[5,6a]Pt)(S[5]C[5,6a])(CH3){2|C<3>}	90.1513	0.248	2	90.0738	0.049	3	90.2938	0.190	9	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:C-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Zn<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,1|C<3>,1|C<4>,2|H<1>}	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CH3){2|C<3>}	90.2248	0.070	2	90.2248	0.005	2	90.2938	0.190	9	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:S[5]-2:P-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(PC[6a]2Cu)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]P){1|Cu<4>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,1|C<3>,1|P<4>,2|H<1>}	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(PC[6a]2Cu){2|C<3>}	89.7616	0.000	1	89.7616	0.000	1	89.7616	0.000	1	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:2:4:	C[5,6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:S[5]-2:C-4:	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]2)(S[5]C[5])	C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(CH3)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C){1|C<4>,3|C<3>}	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]2)(S[5]C[5]){2|C<4>,5|C<3>}	C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(CH3){2|C<3>}	91.2183	0.264	2	91.2183	0.070	2	91.2183	0.070	2	90.4035	0.312	12	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:C[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]C[5])	C[5](C[5]C[5,6a]O)(C[5]C[5]S[5])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2){1|O<1>,1|S<2>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]O)(C[5]C[5]S[5])(S[5]C[5,6a]){1|O<1>,4|C<3>}	90.9537	0.000	1	90.9537	0.000	1	91.2125	0.782	5	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:C[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]O)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|Cl<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]O)(S[5]C[5,6a]){3|C<4>,4|C<3>}	92.1445	0.183	2	92.1445	0.034	2	91.2125	0.782	5	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:C[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]C[5,6a]O)(C[5]C[5]S[5])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2){1|H<1>,1|O<1>,1|S<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]O)(C[5]C[5]S[5])(S[5]C[5,6a]){1|O<1>,4|C<3>}	90.4099	0.038	2	90.4099	0.001	2	91.2125	0.782	5	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-3:N[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]N[5]S[5])(N[5]C[5,6a]C)(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	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>}	90.3598	1.127	2	90.3598	1.271	2	90.3598	1.271	2	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5a]-3:C[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]){1|H<1>,1|O<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(S[5]C[5,6a]){1|N<2>,1|S<2>,4|C<3>}	92.6531	0.000	1	92.6531	0.000	1	91.4382	1.107	3	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5a]-3:C[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5a]C[5a]S[5a])(C[5]C[5,6a]O)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]){1|H<1>,1|O<1>,1|S<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(C[5]C[5,6a]O)(S[5]C[5,6a]){1|N<2>,4|C<3>}	90.8307	0.012	2	90.8307	0.000	2	91.4382	1.107	3	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5a]-3:N[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5a]C[5a]N[5a])(N[5]C[5,6a]Cu)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]){1|Cu<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5,6a]Cu)(S[5]C[5,6a]){5|C<3>}	89.6086	0.177	3	89.6086	0.031	3	89.8569	0.176	7	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5a]-3:N[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5a]C[5a]N[5a])(N[5]C[5,6a]H)(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	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>}	90.7247	0.000	1	90.7247	0.000	1	89.8569	0.176	7	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5a]-3:N[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5a]C[5a]S[5a])(N[5]C[5,6a]Al)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]){1|Al<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5,6a]Al)(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.9914	0.000	1	89.9914	0.000	1	89.8569	0.176	7	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5a]-3:N[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5a]C[5a]S[5a])(N[5]C[5,6a]Ir)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]){1|Ir<6>,1|H<1>,1|S<2>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]S[5a])(N[5]C[5,6a]Ir)(S[5]C[5,6a]){4|C<3>}	89.7284	0.055	2	89.7284	0.003	2	89.8569	0.176	7	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(C[5]N[5]S[5])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){1|Ir<6>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ir)(C[5]N[5]S[5])(S[5]C[5,6a]){4|C<3>}	89.1308	0.230	3	89.1308	0.053	3	89.0997	0.039	4	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Rh)(C[5]C[5]N[5])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]){1|Rh<8>,1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Rh<8>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Rh)(C[5]C[5]N[5])(S[5]C[5,6a]){1|H<1>,1|N<3>,3|C<3>}	89.0062	0.000	1	89.0062	0.000	1	89.0997	0.039	4	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(C[6]C[6]N[6])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Zn<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a,6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,1|H<1>,3|C<3>}	C[5](N[5]C[5,6a]Zn)(C[6]C[6]N[6])(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.5004	0.000	1	89.5004	0.000	1	89.2805	0.129	11	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Cu)(C[6]C[6]N[6])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Cu<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Cu<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Cu)(C[6]C[6]N[6])(S[5]C[5,6a]){1|H<1>,4|C<3>}	88.9046	0.252	2	88.9046	0.063	2	89.2805	0.129	11	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(C[6]C[6]N[6])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ir)(C[6]C[6]N[6])(S[5]C[5,6a]){1|H<1>,4|C<3>}	88.9893	0.000	1	88.9893	0.000	1	89.2805	0.129	11	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Mn)(C[6]C[6]N[6])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Mn<6>,1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Mn<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Mn)(C[6]C[6]N[6])(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.0573	0.018	2	89.0573	0.000	2	89.2805	0.129	11	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(C[6]C[6]N[6])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Pt<6>,1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Pt)(C[6]C[6]N[6])(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.9709	0.000	1	89.9709	0.000	1	89.2805	0.129	11	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Re)(C[6]C[6]N[6])(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]){1|Re<6>,1|H<1>,1|N<3>,3|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Re<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Re)(C[6]C[6]N[6])(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.4252	0.227	4	89.4252	0.051	4	89.2805	0.129	11	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Zn<4>,1|F<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]F)(S[5]C[5]){1|Br<1>,1|Zn<4>,1|F<1>,2|C<3>}	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a]){1|F<1>,1|O<2>,4|C<3>}	89.8517	0.204	2	89.8517	0.041	2	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Al)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Al<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Al)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	90.4450	0.065	2	90.1163	0.054	8	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Al)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Al<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Al)(C[6a]C[6a]2)(S[5]C[5,6a]){2|H<1>,4|C<3>}	90.0874	0.172	2	90.1163	0.054	8	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Al)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Al<5>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Al<5>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Al)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	89.9664	0.106	4	90.1163	0.054	8	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Be)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Be<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Be<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Be)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	90.0123	0.099	2	90.0123	0.010	2	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|H<1>,2|C<3>,2|C<4>}	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a]){2|H<1>,4|C<3>}	91.3079	0.000	1	91.3079	0.000	1	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<2>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a]){2|H<1>,4|C<3>}	91.1653	0.450	2	91.0814	1.891	7	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	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>}	90.4731	0.000	1	91.0814	1.891	7	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	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>}	92.8216	0.000	2	91.0814	1.891	7	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,3|H<1>}	C[5](N[5]C[5,6a]H)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,5|C<3>}	89.5614	0.286	2	91.0814	1.891	7	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<6>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,1|C<4>,1|H<1>,2|C<3>}	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.4709	0.000	1	89.8119	0.262	90	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<6>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a]){1|C<4>,4|C<3>}	90.2328	0.432	4	89.8119	0.262	90	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<6>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	90.4877	0.000	1	89.8119	0.262	90	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<6>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.7918	0.517	80	89.8119	0.262	90	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ir<7>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ir<7>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ir)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.7089	0.300	4	89.8119	0.262	90	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ni)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Ni<5>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ni<5>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Ni)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	90.0735	0.000	1	90.0735	0.000	1	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pd)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Pd<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Pd)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.8994	0.340	3	89.8516	0.086	4	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pd)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Pd<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pd<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Pd)(C[6a]C[6a]2)(S[5]C[5,6a]){1|O<2>,4|C<3>}	89.7080	0.000	1	89.8516	0.086	4	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Pt<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Pt)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,4|C<3>}	90.1274	0.000	1	89.6711	0.074	5	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Pt<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Pt)(C[6a]C[6a]2)(S[5]C[5,6a]){1|O<2>,4|C<3>}	89.5845	0.112	3	89.6711	0.074	5	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Pt)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Pt<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Pt<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Pt)(C[6a]C[6a]2)(S[5]C[5,6a]){2|H<1>,4|C<3>}	89.4745	0.000	1	89.6711	0.074	5	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Re)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Re<6>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Re<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Re)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	90.2930	0.183	7	90.2210	0.048	9	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Re)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Re<6>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Re<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Re)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<3>,4|C<3>}	89.9689	0.139	2	90.2210	0.048	9	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Rh)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Rh<6>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Rh<6>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Rh)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,4|C<3>}	89.2525	0.165	2	89.2525	0.027	2	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Zn<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a]){1|F<1>,1|O<2>,4|C<3>}	90.7092	0.019	2	90.3141	0.100	7	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Zn<4>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<4>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	90.4001	0.000	1	90.3141	0.100	7	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Zn<5>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<5>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<2>,4|C<3>}	90.0060	0.180	2	90.3141	0.100	7	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C[6a]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]){1|Zn<5>,1|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Zn<5>,2|C<3>,2|H<1>}	C[5](N[5]C[5,6a]Zn)(C[6a]C[6a]2)(S[5]C[5,6a]){1|H<1>,1|O<3>,4|C<3>}	90.1842	0.151	2	90.3141	0.100	7	89.9502	0.382	138	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:3:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:N[5]-3:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]2)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Ru)(N[5]C[5]N[5])(S[5]C[5,6a])	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>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Ru<6>,1|C<3>,1|N<3>,2|H<1>}	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>}	88.4465	0.000	1	88.4465	0.000	1	88.4465	0.000	1	89.9425	0.509	171	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	3:4:2:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5]-3:C-4:S[5]-2:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](N[5]C[5,6a]Bi)(CC[6a]C[5]O)(S[5]C[5,6a])	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C){1|Bi<5>,1|H<1>,2|C<3>}	C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|Bi<5>,1|C<3>,1|C<4>,2|H<1>}	C[5](N[5]C[5,6a]Bi)(CC[6a]C[5]O)(S[5]C[5,6a]){2|C<3>}	88.8344	0.490	6	88.8344	0.240	6	88.8344	0.240	6	88.8344	0.240	6	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	4:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-4:S[5]-2:O-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]C[5,6a]CC)(S[5]C[5,6a])(O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6a]CC)(S[5]C[5,6a])(O){2|C<3>}	92.4451	0.212	3	92.4451	0.045	3	92.5150	0.049	4	92.5150	0.049	4	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	4:2:1:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-4:S[5]-2:O-1:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a])(O)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a])(O){1|N<3>,4|C<3>}	92.7247	0.000	1	92.7247	0.000	1	92.5150	0.049	4	92.5150	0.049	4	91.5876	5.955	652	92.0540	5.934	948
891	727	818	5:SP2_SP2_SP2	S[5]	C[5,6a]	C[5]	3:3:	3:3:2:	4:2:4:	C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5]-4:S[5]-2:C-4:	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){2|C<3>,3|H<1>}	C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|C<4>,4|H<1>}	C[5](C[5]C[5,6a]HH)(S[5]C[5,6a])(CC3){2|C<3>}	90.1347	0.000	1	90.1347	0.000	1	90.1347	0.000	1	90.1347	0.000	1	91.5876	5.955	652	92.0540	5.934	948