930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	3:1:	2:3:	C-2:O-2:O-1:	C-3:H-1:	C-2:C-3:	C(CC)(OH)(O)	O(CCO)(H)	C(CC[3x6])(COO)	C(CC)(OH)(O)	O(CCO)(H)	C(CC[3x6])(COO)	117.1020	0.000	1	117.1020	0.000	1	113.5579	1.787	10	113.5579	1.787	10	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	3:1:	2:3:	C-2:O-2:O-1:	C-3:H-1:	C-2:C-3:	C(CC)(OH)(O)	O(CCO)(H)	C(CC[6])(COO)	C(CC)(OH)(O)	O(CCO)(H)	C(CC[6])(COO)	113.5830	0.000	1	113.5830	0.000	1	113.5579	1.787	10	113.5579	1.787	10	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	3:1:	2:3:	C-2:O-2:O-1:	C-3:H-1:	C-2:C-3:	C(CC)(OH)(O)	O(CCO)(H)	C(CC[6a])(COO)	C(CC)(OH)(O)	O(CCO)(H)	C(CC[6a])(COO)	113.1118	0.526	8	113.1118	0.276	8	113.5579	1.787	10	113.5579	1.787	10	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	3:1:	3:2:	C-2:O-2:O-1:	C-3:H-1:	C-3:C-2:	C(CC)(OH)(O)	O(CCO)(H)	C(COO)(CC)	C(CC)(OH)(O)	O(CCO)(H)	C(COO)(CC)	113.6339	1.226	13	113.6339	1.502	13	113.4934	1.032	20	113.4934	1.032	20	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	3:1:	3:2:	C-2:O-2:O-1:	C-3:H-1:	C-3:C-2:	C(CC)(OH)(O)	O(CCO)(H)	C(COO)(CH)	C(CC)(OH)(O)	O(CCO)(H)	C(COO)(CH)	113.2324	0.376	7	113.2324	0.141	7	113.4934	1.032	20	113.4934	1.032	20	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	3:3:	2:3:	O-2:C-2:O-1:	C[6a]-3:C-3:	C-2:C-3:	C(OC[6a])(CC)(O)	O(C[6a]C[6a]2)(CCO)	C(CC[6a])(COO)	C(OC[6a])(CC)(O)	O(C[6a]C[6a]2)(CCO)	C(CC[6a])(COO)	111.2355	1.067	2	111.2355	1.139	2	111.2355	1.139	2	111.2355	1.139	2	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	3:3:	3:2:	O-2:C-2:O-1:	C[6a]-3:C-3:	C-3:C-2:	C(OC[6a])(CC)(O)	O(C[6a]C[6a]2)(CCO)	C(COO)(CH)	C(OC[6a])(CC)(O)	O(C[6a]C[6a]2)(CCO)	C(COO)(CH)	110.4590	0.946	2	110.4590	0.895	2	110.4590	0.895	2	110.4590	0.895	2	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	2:3:	C-2:O-2:O-1:	C-4:C-3:	C-2:C-3:	C(CC)(OC)(O)	O(CCHH)(CCO)	C(CC[5])(COO)	C(CC)(OC)(O)	O(CCHH)(CCO)	C(CC[5])(COO)	110.0380	0.000	1	110.0380	0.000	1	111.2202	0.717	11	111.2202	0.717	11	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	2:3:	C-2:O-2:O-1:	C-4:C-3:	C-2:C-3:	C(CC)(OC)(O)	O(CH3)(CCO)	C(CC[5])(COO)	C(CC)(OC)(O)	O(CH3)(CCO)	C(CC[5])(COO)	111.2835	0.746	6	111.2835	0.557	6	111.2202	0.717	11	111.2202	0.717	11	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	2:3:	C-2:O-2:O-1:	C-4:C-3:	C-2:C-3:	C(CC)(OC)(O)	O(CH3)(CCO)	C(CC[6a])(COO)	C(CC)(OC)(O)	O(CH3)(CCO)	C(CC[6a])(COO)	111.4207	0.967	4	111.4207	0.935	4	111.2202	0.717	11	111.2202	0.717	11	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:1:	C-2:O-2:O-1:	C-4:C-3:	C-3:H-1:	C(CH)(OC)(O)	O(CCHH)(CCO)	C(COO)(H)	C(CH)(OC)(O)	O(CCHH)(CCO)	C(COO)(H)	111.6510	0.000	1	111.6510	0.000	1	111.6510	0.000	1	111.6510	0.000	1	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-2:	C(CC)(OC)(O)	O(CCHH)(CCO)	C(COO)(CC)	C(CC)(OC)(O)	O(CCHH)(CCO)	C(COO)(CC)	113.8165	3.409	2	113.8165	11.621	2	112.6455	4.766	21	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-2:	C(CC)(OC)(O)	O(CCHH)(CCO)	C(COO)(CN)	C(CC)(OC)(O)	O(CCHH)(CCO)	C(COO)(CN)	111.5130	0.000	1	111.5130	0.000	1	112.6455	4.766	21	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-2:	C(CC)(OC)(O)	O(CCHH)(CCO)	C(COO)(CRu)	C(CC)(OC)(O)	O(CCHH)(CCO)	C(COO)(CRu)	110.6340	0.000	1	110.6340	0.000	1	112.6455	4.766	21	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-2:	C(CC)(OC)(O)	O(CCHH)(CCO)	C(COO)(CSn)	C(CC)(OC)(O)	O(CCHH)(CCO)	C(COO)(CSn)	111.3120	0.000	1	111.3120	0.000	1	112.6455	4.766	21	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-2:	C(CC)(OC)(O)	O(CH3)(CCO)	C(COO)(CC)	C(CC)(OC)(O)	O(CH3)(CCO)	C(COO)(CC)	111.8504	0.809	8	111.8504	0.654	8	112.6455	4.766	21	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-2:	C(CC)(OC)(O)	O(CH3)(CCO)	C(COO)(CMn)	C(CC)(OC)(O)	O(CH3)(CCO)	C(COO)(CMn)	114.9150	5.211	2	114.9150	27.158	2	112.6455	4.766	21	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-2:	C(CC)(OC)(O)	O(CH3)(CCO)	C(COO)(CMo)	C(CC)(OC)(O)	O(CH3)(CCO)	C(COO)(CMo)	112.0173	0.826	4	112.0173	0.682	4	112.6455	4.766	21	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-2:	C(CC)(OC)(O)	O(CH3)(CCO)	C(COO)(CRu)	C(CC)(OC)(O)	O(CH3)(CCO)	C(COO)(CRu)	115.8805	1.479	2	115.8805	2.186	2	112.6455	4.766	21	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:2:	O-2:C-2:O-1:	C[6]-4:C-3:	C-3:C-2:	C(OC[6])(CC)(O)	O(C[6]C[6,6]C[6]H)(CCO)	C(COO)(CC)	C(OC[6])(CC)(O)	O(C[6]C[6,6]C[6]H)(CCO)	C(COO)(CC)	109.6310	0.000	1	109.6310	0.000	1	109.6310	0.000	1	112.5085	4.952	22	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:3:	C-2:O-2:O-1:	C-4:C-3:	C-3:C-3:	C(CC)(OC)(O)	O(CC[5]CH)(CCO)	C(CCH)(COO)	C(CC)(OC)(O)	O(CC[5]CH)(CCO)	C(CCH)(COO)	108.7880	0.000	1	108.7880	0.000	1	108.7880	0.000	1	117.7465	160.509	2	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:1:	4:3:	3:3:	O-2:C-2:H-1:	C[5]-4:C-3:	C-3:C-3:	C(OC[5])(CC)(H)	O(C[5]C[5,5]C[5]H)(CCH)	C(CCC)(CHO)	C(OC[5])(CC)(H)	O(C[5]C[5,5]C[5]H)(CCH)	C(CCC)(CHO)	126.7050	0.000	1	126.7050	0.000	1	126.7050	0.000	1	117.7465	160.509	2	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:2:2:	4:3:	3:2:	O-2:C-2:O-2:	C-4:C-3:	C-3:C-2:	C(OOs)(CC)(OC)	O(CH3)(CCO)	C(COO)(COs)	C(OOs)(CC)(OC)	O(CH3)(CCO)	C(COO)(COs)	118.9210	0.000	1	118.9210	0.000	1	118.9210	0.000	1	118.9210	0.000	1	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:3:2:	3:3:	2:3:	O-2:C-3:C-2:	C[6a]-3:C-3:	C-2:C-3:	C(OC[6a])(CCI)(CC)	O(C[6a]C[6a]2)(CCC)	C(CC[6a])(CCO)	C(OC[6a])(CCI)(CC)	O(C[6a]C[6a]2)(CCC)	C(CC[6a])(CCO)	115.1010	0.000	1	115.1010	0.000	1	115.4190	0.202	2	115.4190	0.202	2	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	2:3:2:	3:3:	2:3:	O-2:C-3:C-2:	C[6a]-3:C-3:	C-2:C-3:	C(OC[6a])(CInC)(CC)	O(C[6a]C[6a]2)(CCC)	C(CC[6a])(CCO)	C(OC[6a])(CInC)(CC)	O(C[6a]C[6a]2)(CCC)	C(CC[6a])(CCO)	115.7370	0.000	1	115.7370	0.000	1	115.4190	0.202	2	115.4190	0.202	2	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	2:3:	3:1:	N-3:C-2:O-2:	N-2:C-3:	C-3:H-1:	C(NReH)(CH)(ON)	O(NC[6])(CCN)	C(CNO)(H)	C(NReH)(CH)(ON)	O(NC[6])(CCN)	C(CNO)(H)	111.5870	0.000	1	111.5870	0.000	1	111.5870	0.000	1	111.5870	0.000	1	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	3:3:	2:3:	C-3:O-2:C-2:	C[6a]-3:C-3:	C-2:C-3:	C(CC[6a]C)(OC[6a])(CC)	O(C[6a]C[6a]2)(CCC)	C(CC[6a])(CCO)	C(CC[6a]C)(OC[6a])(CC)	O(C[6a]C[6a]2)(CCC)	C(CC[6a])(CCO)	114.1210	0.000	1	114.1210	0.000	1	114.1210	0.000	1	114.1210	0.000	1	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	3:3:	3:1:	C-3:O-2:C-2:	C[6a]-3:C-3:	C-3:N-1:	C(CC[6a]C)(OC[6a])(CN)	O(C[6a]C[6a]2)(CCC)	C(CCO)(N)	C(CC[6a]C)(OC[6a])(CN)	O(C[6a]C[6a]2)(CCC)	C(CCO)(N)	115.0850	0.000	1	115.0850	0.000	1	115.0850	0.000	1	115.0850	0.000	1	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	3:3:	3:2:	C-3:O-2:C-2:	C[5]-3:C-3:	C-3:C-2:	C(CC[6a]H)(OC[5])(CC)	O(C[5]C[5]2)(CCC)	C(CCO)(CH)	C(CC[6a]H)(OC[5])(CC)	O(C[5]C[5]2)(CCC)	C(CCO)(CH)	113.0870	0.000	1	113.0870	0.000	1	113.0870	0.000	1	112.4747	5.736	3	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	3:3:	3:2:	C-3:O-2:C-2:	C[6]-3:C-3:	C-3:C-2:	C(CC[6a]H)(OC[6])(CC)	O(C[6]C[6]2)(CCC)	C(CCO)(CH)	C(CC[6a]H)(OC[6])(CC)	O(C[6]C[6]2)(CCC)	C(CCO)(CH)	114.5040	0.000	1	114.5040	0.000	1	114.5040	0.000	1	112.4747	5.736	3	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	3:3:	3:2:	C-3:O-2:C-2:	C[6a]-3:C-3:	C-3:C-2:	C(CC[6a]C)(OC[6a])(CC)	O(C[6a]C[6a,6a]N[6a])(CCC)	C(CCO)(CC)	C(CC[6a]C)(OC[6a])(CC)	O(C[6a]C[6a,6a]N[6a])(CCC)	C(CCO)(CC)	109.8330	0.000	1	109.8330	0.000	1	109.8330	0.000	1	112.4747	5.736	3	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	3:3:	3:3:	N-3:C-2:O-2:	C-3:C-3:	C-3:C-3:	C(NCS)(CC)(OC)	O(CCN)(COO)	C(CCC)(CNO)	C(NCS)(CC)(OC)	O(CCN)(COO)	C(CCC)(CNO)	122.6300	1.021	2	122.6300	1.043	2	122.6300	1.043	2	122.6300	1.043	2	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	3:4:	3:2:	N[5]-3:C-2:O-2:	C-3:C-4:	C-3:C-2:	C(N[5]C[5]2)(CC)(OC)	O(CN[5]C)(CH3)	C(CN[5]O)(CAu)	C(N[5]C[5]2)(CC)(OC)	O(CN[5]C)(CH3)	C(CN[5]O)(CAu)	121.4425	0.564	2	121.4425	0.318	2	121.4425	0.318	2	121.3133	0.209	3	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	3:4:	3:2:	N[6]-3:C-2:O-2:	C-3:C-4:	C-3:C-2:	C(N[6]C[6]2)(CC)(OC)	O(CN[6]C)(CCHH)	C(CN[6]O)(CPd)	C(N[6]C[6]2)(CC)(OC)	O(CN[6]C)(CCHH)	C(CN[6]O)(CPd)	121.0550	0.000	1	121.0550	0.000	1	121.0550	0.000	1	121.3133	0.209	3	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	4:3:	2:3:	C-3:C-2:O-2:	B-4:C-3:	C-2:C-3:	C(CHH)(CC)(OB)	O(BC[6a]2C)(CCC)	C(CC[6a])(CCO)	C(CHH)(CC)(OB)	O(BC[6a]2C)(CCC)	C(CC[6a])(CCO)	112.2540	0.000	1	112.2540	0.000	1	112.2540	0.000	1	112.2540	0.000	1	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	4:3:	3:2:	C-3:C-2:O-2:	B-4:C-3:	C-3:C-2:	C(CHH)(CC)(OB)	O(BC[6a]2C)(CCC)	C(CCO)(CC)	C(CHH)(CC)(OB)	O(BC[6a]2C)(CCC)	C(CCO)(CC)	117.6200	0.000	1	117.6200	0.000	1	117.6200	0.000	1	120.6418	3.135	5	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	4:3:	3:2:	C-3:C-2:O-2:	C-4:C-3:	C-3:C-2:	C(CCC)(CC)(OC)	O(CH3)(CCC)	C(CCO)(CRu)	C(CCC)(CC)(OC)	O(CH3)(CCC)	C(CCO)(CRu)	121.7130	0.792	2	121.7130	0.627	2	121.7130	0.627	2	120.6418	3.135	5	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	4:3:	3:2:	N-3:C-2:O-2:	C-4:C-3:	C-3:C-2:	C(NCC)(CC)(OC)	O(CCHH)(CCN)	C(CNO)(CPt)	C(NCC)(CC)(OC)	O(CCHH)(CCN)	C(CNO)(CPt)	121.3070	0.000	1	121.3070	0.000	1	121.0815	0.102	2	120.6418	3.135	5	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	3:2:2:	4:3:	3:2:	N-3:C-2:O-2:	C-4:C-3:	C-3:C-2:	C(NCC)(CC)(OC)	O(CH3)(CCN)	C(CNO)(CPd)	C(NCC)(CC)(OC)	O(CH3)(CCN)	C(CNO)(CPd)	120.8560	0.000	1	120.8560	0.000	1	121.0815	0.102	2	120.6418	3.135	5	113.9873	14.003	91	113.9873	14.003	91
930	893	983	0:SP2_SP1_SP2	C	O	C	4:2:2:	4:3:	3:3:	C-4:C-2:O-2:	B-4:C-3:	C-3:C-3:	C(CH3)(CC)(OB)	O(BC[6a]2C)(CCC)	C(CCO)(CCP)	C(CH3)(CC)(OB)	O(BC[6a]2C)(CCC)	C(CCO)(CCP)	125.6160	0.000	1	125.6160	0.000	1	125.6160	0.000	1	125.6160	0.000	1	113.9873	14.003	91	113.9873	14.003	91
930	893	992	0:SP2_SP2_SP3	C	O	P	2:4:1:	4:3:	4:4:4:3:	O-2:P-4:O-1:	B[5]-4:C-3:	C-4:C-4:C-4:C-3:	C(OB[5])(PC3)(O)	O(B[5]C[5,6a]Cl[5]Cl)(COP)	P(CC3)3(COO)	C(OB[5])(PC3)(O)	O(B[5]C[5,6a]Cl[5]Cl)(COP)	P(CC3)3(COO)	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	109.6340	0.000	1	112.8713	8.001	6	112.8713	8.001	6
930	893	992	0:SP2_SP2_SP3	C	O	P	4:2:1:	4:3:	3:3:4:3:	P-4:O-2:O-1:	B-4:C-3:	C[6a]-3:C[6a]-3:C-4:C-3:	C(PC[6a]2C)(OB)(O)	O(BC[6a]3)(COP)	P(C[6a]C[6a]2)2(CCHH)(COO)	C(PC[6a]2C)(OB)(O)	O(BC[6a]3)(COP)	P(C[6a]C[6a]2)2(CCHH)(COO)	109.4380	0.000	1	109.4380	0.000	1	109.4380	0.000	1	109.4380	0.000	1	112.8713	8.001	6	112.8713	8.001	6
930	893	992	0:SP2_SP2_SP3	C	O	P	4:2:1:	4:3:	3:4:4:3:	P-4:O-2:O-1:	B-4:C-3:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C(PC[6a]C[6]2)(OB)(O)	O(BC[6a]3)(COP)	P(C[6a]C[6a]2)(C[6]C[6]2H)2(COO)	C(PC[6a]C[6]2)(OB)(O)	O(BC[6a]3)(COP)	P(C[6a]C[6a]2)(C[6]C[6]2H)2(COO)	115.0420	0.000	1	115.0420	0.000	1	115.0420	0.000	1	115.0420	0.000	1	112.8713	8.001	6	112.8713	8.001	6
930	893	992	0:SP2_SP2_SP3	C	O	P	4:2:1:	4:3:	4:4:3:2:	P-4:O-2:O-1:	B-4:C-3:	C-4:C-4:C-3:N-2:	C(PCCN)(OB)(O)	O(BC[6a]3)(COP)	P(CCCH)2(COO)(NP)	C(PCCN)(OB)(O)	O(BC[6a]3)(COP)	P(CCCH)2(COO)(NP)	112.4060	0.000	1	112.4060	0.000	1	112.4060	0.000	1	112.4060	0.000	1	112.8713	8.001	6	112.8713	8.001	6
930	893	992	0:SP2_SP2_SP3	C	O	P	4:2:1:	4:3:	4:4:4:3:	P-4:O-2:O-1:	B-4:C-3:	C-4:C-4:C-4:C-3:	C(PC3)(OB)(O)	O(BC[6a]2O)(COP)	P(CC3)3(COO)	C(PC3)(OB)(O)	O(BC[6a]2O)(COP)	P(CC3)3(COO)	115.3540	0.693	2	115.3540	0.480	2	115.3540	0.480	2	115.3540	0.480	2	112.8713	8.001	6	112.8713	8.001	6
930	897	956	0:SP2_SP2_SP3	C	O[3x4]	N	3:3:1:	5:5:3:	3:2:1:	O[3x4]-3:N-3:O-1:	C[6x4]-5:C[6x4]-5:C-3:	C-3:N-2:H-1:	C(O[3x4]C[6x4]2)(NHN)(O)	O[3x4](C[6x4]C[3x4]H[3x4]2H)2(CNO)	N(CO[3x4]O)(NC)(H)	C(O[3x4]C[6x4]2)(NHN)(O)	O[3x4](C[6x4]C[3x4]H[3x4]2H)2(CNO){6|H<1>}	N(CO[3x4]O)(NC)(H)	110.0970	0.000	1	110.0970	0.000	1	110.0970	0.000	1	110.0970	0.000	1	110.0970	0.000	1	110.0970	0.000	1
930	899	899	0:SP2_SP-NON_SP-NON	C	C	C	1:1:1:	3:	3:	C-1:C-1:N-1:	C-3:	C-3:	C(C)2(N)	C(CCN)	C(CCN)	C(C)2(N)	C(CCN)	C(CCN)	111.1920	0.396	2	111.1920	0.157	2	111.1920	0.157	2	113.5686	19.152	5	109.7908	105.026	19	109.7908	105.026	19
930	899	899	0:SP2_SP-NON_SP-NON	C	C	C	1:1:1:	3:	3:	C-1:C-1:O-1:	C-3:	C-3:	C(C)2(O)	C(CCO)	C(CCO)	C(C)2(O)	C(CCO)	C(CCO)	115.1530	5.368	3	115.1530	28.812	3	115.1530	28.812	3	113.5686	19.152	5	109.7908	105.026	19	109.7908	105.026	19
930	899	899	0:SP2_SP-NON_SP-NON	C	C	C	3:1:1:	3:	3:	C-3:C-1:C-1:	C-3:	C-3:	C(CNO)(C)2	C(CCC)	C(CCC)	C(CNO)(C)2	C(CCC)	C(CCC)	123.6920	0.000	1	123.6920	0.000	1	123.6920	0.000	1	112.4859	25.928	7	109.7908	105.026	19	109.7908	105.026	19
930	899	899	0:SP2_SP-NON_SP-NON	C	C	C	3:1:1:	3:	3:	C[6]-3:C-1:C-1:	C-3:	C-3:	C(C[6]C[6]2)(C)2	C(CC[6]C)	C(CC[6]C)	C(C[6]C[6]2)(C)2	C(CC[6]C)	C(CC[6]C)	110.6182	1.346	6	110.6182	1.813	6	110.6182	1.813	6	112.4859	25.928	7	109.7908	105.026	19	109.7908	105.026	19
930	899	899	0:SP2_SP-NON_SP-NON	C	C	C	4:1:1:	3:	3:	C-4:C-1:C-1:	C-3:	C-3:	C(CCHH)(C)2	C(CCC)	C(CCC)	C(CCHH)(C)2	C(CCC)	C(CCC)	70.6165	0.000	1	70.6165	0.000	1	70.6165	0.000	1	104.3974	222.076	7	109.7908	105.026	19	109.7908	105.026	19
930	899	899	0:SP2_SP-NON_SP-NON	C	C	C	4:1:1:	3:	3:	Si-4:C-1:C-1:	C-3:	C-3:	C(SiC3)(C)2	C(CSiC)	C(CSiC)	C(SiC3)(C)2	C(CSiC)	C(CSiC)	110.0275	0.473	6	110.0275	0.223	6	110.0275	0.223	6	104.3974	222.076	7	109.7908	105.026	19	109.7908	105.026	19
930	899	901	0:SP2_SP-NON_SP1	C	C	N	1:1:1:	3:	3:	C-1:C-1:N-1:	C-3:	C-3:	C(C)2(N)	C(CCN)	N(CCC)	C(C)2(N)	C(CCN)	N(CCC)	109.1808	1.521	4	109.1808	2.313	4	109.1808	2.313	4	109.1808	2.313	4	109.1808	2.313	4	109.1808	2.313	4
930	899	930	0:SP2_SP-NON_SP2	C	C	C	3:1:1:	3:	3:1:1:	C-3:C-1:O-1:	C-3:	C-3:C-1:O-1:	C(CCO)(C)(O)	C(CCO)	C(CCO)(C)(O)	C(CCO)(C)(O)	C(CCO)	C(CCO)(C)(O)	125.2590	14.126	4	125.2590	199.542	4	125.2590	199.542	4	125.2590	199.542	4	119.0179	92.429	12	119.0179	92.429	12
930	899	930	0:SP2_SP-NON_SP2	C	C	C	3:1:1:	3:	3:2:1:	C-3:C-1:C-1:	C-3:	C-3:N-2:O-1:	C(CNO)(C)2	C(CCC)	C(CCC)(NC)(O)	C(CNO)(C)2	C(CCC)	C(CCC)(NC)(O)	118.1080	4.987	2	118.1080	24.865	2	118.1080	24.865	2	118.1080	24.865	2	119.0179	92.429	12	119.0179	92.429	12
930	899	930	0:SP2_SP-NON_SP2	C	C	C	3:1:1:	3:	4:3:1:	C-3:C-1:H-1:	C-3:	C-4:C-3:H-1:	C(CCH)(C)(H)	C(CCH)	C(CHHN)(CCH)(H)	C(CCH)(C)(H)	C(CCH)	C(CHHN)(CCH)(H)	109.1120	0.000	1	109.1120	0.000	1	109.1120	0.000	1	109.1120	0.000	1	119.0179	92.429	12	119.0179	92.429	12
930	899	930	0:SP2_SP-NON_SP2	C	C	C	3:2:1:	3:	3:3:1:	C-3:C-2:C-1:	C-3:	C[6]-3:C-3:O-1:	C(CC[6]O)(CS)(C)	C(CCC)	C(C[6]C[6]2)(CCC)(O)	C(CC[6]O)(CS)(C)	C(CCC)	C(C[6]C[6]2)(CCC)(O)	108.0200	0.000	1	108.0200	0.000	1	108.0200	0.000	1	113.7620	65.941	2	119.0179	92.429	12	119.0179	92.429	12
930	899	930	0:SP2_SP-NON_SP2	C	C	C	3:2:1:	3:	3:3:1:	C-3:O-2:C-1:	C-3:	C-3:C-3:H-1:	C(CCH)(ORu)(C)	C(CCO)	C(CCO)2(H)	C(CCH)(ORu)(C)	C(CCO)	C(CCO)2(H)	119.5040	0.000	1	119.5040	0.000	1	119.5040	0.000	1	113.7620	65.941	2	119.0179	92.429	12	119.0179	92.429	12
930	899	930	0:SP2_SP-NON_SP2	C	C	C	3:3:1:	3:	3:3:1:	N-3:C-3:C-1:	C-3:	C-3:C-3:H-1:	C(NCuN)(CCH)(C)	C(CCN)	C(CCN)2(H)	C(NCuN)(CCH)(C)	C(CCN)	C(CCN)2(H)	116.6110	0.716	2	116.6110	0.512	2	116.6110	0.512	2	116.6110	0.512	2	119.0179	92.429	12	119.0179	92.429	12
930	899	930	0:SP2_SP-NON_SP2	C	C	C	4:3:1:	3:	4:3:1:	C-4:C-3:C-1:	C-3:	C-4:C-3:H-1:	C(CCHH)(CCH)(C)	C(CCC)	C(CHHN)(CCC)(H)	C(CCHH)(CCH)(C)	C(CCC)	C(CHHN)(CCC)(H)	121.1050	0.000	1	121.1050	0.000	1	121.1050	0.000	1	121.1050	0.000	1	119.0179	92.429	12	119.0179	92.429	12
930	899	941	0:SP2_SP-NON_SP2	C	C	N	2:1:1:	3:	3:1:	N-2:C-1:O-1:	C-3:	C-3:C-1:	C(NC)(C)(O)	C(CNO)	N(CCO)(C)	C(NC)(C)(O)	C(CNO)	N(CCO)(C)	91.2469	0.000	1	91.2469	0.000	1	91.2469	0.000	1	91.2469	0.000	1	102.9540	139.910	3	102.9540	139.910	3
930	899	941	0:SP2_SP-NON_SP2	C	C	N	2:2:1:	3:	2:3:	C-2:N-2:C-1:	C-3:	N-2:C-3:	C(CC)(NN)(C)	C(CCN)	N(NC[6])(CCC)	C(CC)(NN)(C)	C(CCN)	N(NC[6])(CCC)	102.7150	0.000	1	102.7150	0.000	1	102.7150	0.000	1	102.7150	0.000	1	102.9540	139.910	3	102.9540	139.910	3
930	899	941	0:SP2_SP-NON_SP2	C	C	N	2:2:1:	3:	4:3:	O-2:N-2:C-1:	C-3:	C-4:C-3:	C(OCu)(NC)(C)	C(CNO)	N(CH3)(CCO)	C(OCu)(NC)(C)	C(CNO)	N(CH3)(CCO)	114.9000	0.000	1	114.9000	0.000	1	114.9000	0.000	1	114.9000	0.000	1	102.9540	139.910	3	102.9540	139.910	3
930	899	951	0:SP2_SP-NON_SP-NON	C	C	H	2:1:1:	3:	3:	C-2:C-1:H-1:	C-3:	C-3:	C(CH)(C)(H)	C(CCH)	H(CCC)	C(CH)(C)(H)	C(CCH)	H(CCC)	114.2430	0.000	1	114.2430	0.000	1	124.2115	198.742	2	123.1103	103.009	3	119.4566	47.741	7	119.4566	47.741	7
930	899	951	0:SP2_SP-NON_SP-NON	C	C	H	2:1:1:	3:	3:	C-2:C-1:H-1:	C-3:	C-3:	C(CN)(C)(H)	C(CCH)	H(CCC)	C(CN)(C)(H)	C(CCH)	H(CCC)	134.1800	0.000	1	134.1800	0.000	1	124.2115	198.742	2	123.1103	103.009	3	119.4566	47.741	7	119.4566	47.741	7
930	899	951	0:SP2_SP-NON_SP-NON	C	C	H	2:1:1:	3:	3:	O-2:C-1:H-1:	C-3:	C-3:	C(OC[5])(C)(H)	C(CHO)	H(CCO)	C(OC[5])(C)(H)	C(CHO)	H(CCO)	120.9080	0.000	1	120.9080	0.000	1	120.9080	0.000	1	123.1103	103.009	3	119.4566	47.741	7	119.4566	47.741	7
930	899	951	0:SP2_SP-NON_SP-NON	C	C	H	3:1:1:	3:	3:	C-3:C-1:H-1:	C-3:	C-3:	C(CCH)(C)(H)	C(CCH)	H(CCC)	C(CCH)(C)(H)	C(CCH)	H(CCC)	117.3930	0.000	1	117.3930	0.000	1	117.3930	0.000	1	117.3930	0.000	1	119.4566	47.741	7	119.4566	47.741	7
930	899	951	0:SP2_SP-NON_SP-NON	C	C	H	4:1:1:	3:	3:	C-4:C-1:H-1:	C-3:	C-3:	C(CCCH)(C)(H)	C(CCH)	H(CCC)	C(CCCH)(C)(H)	C(CCH)	H(CCC)	119.0380	0.000	1	119.0380	0.000	1	116.4907	4.867	3	116.4907	4.867	3	119.4566	47.741	7	119.4566	47.741	7
930	899	951	0:SP2_SP-NON_SP-NON	C	C	H	4:1:1:	3:	3:	C-4:C-1:H-1:	C-3:	C-3:	C(CC[5]CH)(C)(H)	C(CCH)	H(CCC)	C(CC[5]CH)(C)(H)	C(CCH)	H(CCC)	115.2170	0.000	2	115.2170	0.000	2	116.4907	4.867	3	116.4907	4.867	3	119.4566	47.741	7	119.4566	47.741	7
930	899	956	0:SP2_SP-NON_SP2	C	C	N	3:1:1:	3:	3:3:1:	N-3:C-1:O-1:	C-3:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(C)(O)	C(CNO)	N(C[6a]C[6a]2)(CCO)(H)	C(NC[6a]H)(C)(O)	C(CNO)	N(C[6a]C[6a]2)(CCO)(H)	114.9610	0.000	1	114.9610	0.000	1	114.9610	0.000	1	114.9610	0.000	1	114.9610	0.000	1	114.9610	0.000	1
930	899	983	0:SP2_SP-NON_SP1	C	C	C	2:1:1:	3:	3:1:	C-2:C-1:H-1:	C-3:	C-3:H-1:	C(CH)(C)(H)	C(CCH)	C(CCH)(H)	C(CH)(C)(H)	C(CCH)	C(CCH)(H)	110.6430	0.000	1	110.6430	0.000	1	110.6430	0.000	1	101.2269	177.326	2	113.0468	217.914	7	113.0468	217.914	7
930	899	983	0:SP2_SP-NON_SP1	C	C	C	2:1:1:	3:	3:1:	C-2:C-1:H-1:	C-3:	C-3:N-1:	C(CN)(C)(H)	C(CCH)	C(CCH)(N)	C(CN)(C)(H)	C(CCH)	C(CCH)(N)	91.8108	0.000	1	91.8108	0.000	1	91.8108	0.000	1	101.2269	177.326	2	113.0468	217.914	7	113.0468	217.914	7
930	899	983	0:SP2_SP-NON_SP1	C	C	C	2:2:1:	3:	3:1:	C-2:C-2:C-1:	C-3:	C-3:N-1:	C(CC)(CN)(C)	C(CCC)	C(CCC)(N)	C(CC)(CN)(C)	C(CCC)	C(CCC)(N)	111.7530	0.000	1	111.7530	0.000	1	111.7530	0.000	1	111.7530	0.000	1	113.0468	217.914	7	113.0468	217.914	7
930	899	983	0:SP2_SP-NON_SP1	C	C	C	2:2:1:	3:	3:2:	C-2:C-2:C-1:	C-3:	C-3:C-2:	C(CC)(CN)(C)	C(CCC)	C(CCC)(CC)	C(CC)(CN)(C)	C(CCC)	C(CCC)(CC)	109.8290	0.000	1	109.8290	0.000	1	109.8290	0.000	1	125.8190	511.360	2	113.0468	217.914	7	113.0468	217.914	7
930	899	983	0:SP2_SP-NON_SP1	C	C	C	2:2:1:	3:	3:2:	C-2:N-2:C-1:	C-3:	C-3:C-2:	C(CC)(NN)(C)	C(CCN)	C(CCN)(CC)	C(CC)(NN)(C)	C(CCN)	C(CCN)(CC)	141.8090	0.000	1	141.8090	0.000	1	141.8090	0.000	1	125.8190	511.360	2	113.0468	217.914	7	113.0468	217.914	7
930	899	983	0:SP2_SP-NON_SP1	C	C	C	3:2:1:	3:	3:1:	C[6a]-3:C-2:C-1:	C-3:	C-3:N-1:	C(C[6a]C[6a]2)(CN)(C)	C(CC[6a]C)	C(CC[6a]C)(N)	C(C[6a]C[6a]2)(CN)(C)	C(CC[6a]C)	C(CC[6a]C)(N)	115.1140	0.000	1	115.1140	0.000	1	115.1140	0.000	1	115.1140	0.000	1	113.0468	217.914	7	113.0468	217.914	7
930	899	983	0:SP2_SP-NON_SP1	C	C	C	3:2:1:	3:	3:2:	C-3:C-2:C-1:	C-3:	C-3:S-2:	C(CC[6]O)(CS)(C)	C(CCC)	C(CCC)(SC)	C(CC[6]O)(CS)(C)	C(CCC)	C(CCC)(SC)	110.3690	0.000	1	110.3690	0.000	1	110.3690	0.000	1	110.3690	0.000	1	113.0468	217.914	7	113.0468	217.914	7
930	900	951	0:SP2_SP-NON_SP-NON	C	Cl	H	2:1:1:	3:1:	3:	Cl-2:H-1:H-1:	C-3:Cl-1:	C-3:	C(ClCl)(H)2	Cl(CHH)(Cl)	H(CClH)	C(ClCl)(H)2	Cl(CHH)(Cl)	H(CClH)	117.4460	0.052	2	117.4460	0.003	2	117.4460	0.003	2	117.4460	0.003	2	117.4460	0.003	2	117.4460	0.003	2
930	901	901	0:SP2_SP1_SP1	C	N	N	1:1:1:	3:	3:	N-1:N-1:N-1:	C-3:	C-3:	C(N)3	N(CNN)	N(CNN)	C(N)3	N(CNN)	N(CNN)	119.9903	1.620	42	119.9903	2.625	42	119.9903	2.625	42	119.6618	2.927	50	118.8724	36.765	56	118.8724	36.765	56
930	901	901	0:SP2_SP1_SP1	C	N	N	1:1:1:	3:	3:	N-1:N-1:S-1:	C-3:	C-3:	C(N)2(S)	N(CNS)	N(CNS)	C(N)2(S)	N(CNS)	N(CNS)	117.9370	1.034	8	117.9370	1.069	8	117.9370	1.069	8	119.6618	2.927	50	118.8724	36.765	56	118.8724	36.765	56
930	901	901	0:SP2_SP1_SP1	C	N	N	2:1:1:	3:	3:	O-2:N-1:N-1:	C-3:	C-3:	C(ONi)(N)2	N(CNO)	N(CNO)	C(ONi)(N)2	N(CNO)	N(CNO)	114.9860	0.000	1	114.9860	0.000	1	114.9860	0.000	1	117.7060	5.720	3	118.8724	36.765	56	118.8724	36.765	56
930	901	901	0:SP2_SP1_SP1	C	N	N	2:1:1:	3:	3:	S-2:N-1:N-1:	C-3:	C-3:	C(SPd)(N)2	N(CNS)	N(CNS)	C(SPd)(N)2	N(CNS)	N(CNS)	119.0660	0.585	2	119.0660	0.343	2	119.0660	0.343	2	117.7060	5.720	3	118.8724	36.765	56	118.8724	36.765	56
930	901	901	0:SP2_SP1_SP1	C	N	N	3:1:1:	3:	3:	C-3:N-1:N-1:	C-3:	C-3:	C(CC[6a]H)(N)2	N(CCN)	N(CCN)	C(CC[6a]H)(N)2	N(CCN)	N(CCN)	76.3247	0.000	1	76.3247	0.000	1	76.3247	0.000	1	106.8829	700.353	3	118.8724	36.765	56	118.8724	36.765	56
930	901	901	0:SP2_SP1_SP1	C	N	N	3:1:1:	3:	3:	C[6]-3:N-1:N-1:	C-3:	C-3:	C(C[6]C[6]2)(N)2	N(CC[6]N)	N(CC[6]N)	C(C[6]C[6]2)(N)2	N(CC[6]N)	N(CC[6]N)	122.1620	0.000	2	122.1620	0.000	2	122.1620	0.000	2	106.8829	700.353	3	118.8724	36.765	56	118.8724	36.765	56
930	901	930	0:SP2_SP1_SP2	C	N	C	3:1:1:	3:	3:3:1:	C-3:N-1:N-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(N)2	N(CCN)	C(C[6a]C[6a]2)(CNN)(H)	C(CC[6a]H)(N)2	N(CCN)	C(C[6a]C[6a]2)(CNN)(H)	125.7915	2.791	2	125.7915	7.789	2	125.7915	7.789	2	125.7915	7.789	2	122.4933	8.594	6	122.4933	8.594	6
930	901	930	0:SP2_SP1_SP2	C	N	C	3:2:1:	3:	3:1:1:	C-3:O-2:N-1:	C-3:	C-3:H-1:H-1:	C(CHH)(OS)(N)	N(CCO)	C(CNO)(H)2	C(CHH)(OS)(N)	N(CCO)	C(CNO)(H)2	120.0570	0.000	2	120.0570	0.000	2	120.0570	0.000	2	120.0570	0.000	2	122.4933	8.594	6	122.4933	8.594	6
930	901	930	0:SP2_SP1_SP2	C	N	C	4:3:1:	3:	3:3:2:	C-4:C-3:N-1:	C-3:	C-3:C-3:C-2:	C(CC[6a]CH)(CCC)(N)	N(CCC)	C(CCN)(CHO)(CN)	C(CC[6a]CH)(CCC)(N)	N(CCC)	C(CCN)(CHO)(CN)	121.6315	0.258	2	121.6315	0.067	2	121.6315	0.067	2	121.6315	0.067	2	122.4933	8.594	6	122.4933	8.594	6
930	901	941	0:SP2_SP1_SP2	C	N	N	2:2:1:	3:	3:1:	N-2:N-2:N-1:	C-3:	C-3:H-1:	C(NH)2(N)	N(CNN)	N(CNN)(H)	C(NH)2(N)	N(CNN)	N(CNN)(H)	120.4673	0.385	4	120.4673	0.148	4	120.4673	0.148	4	120.4673	0.148	4	119.6200	17.368	11	119.6200	17.368	11
930	901	941	0:SP2_SP1_SP2	C	N	N	2:2:1:	3:	3:3:	N-2:N-2:N-1:	C-3:	C-3:C-3:	C(NPt)(NC)(N)	N(CNN)	N(CNN)2	C(NPt)(NC)(N)	N(CNN)	N(CNN)2	112.9820	0.000	1	112.9820	0.000	1	112.9820	0.000	1	115.7010	6.325	3	119.6200	17.368	11	119.6200	17.368	11
930	901	941	0:SP2_SP1_SP2	C	N	N	2:2:1:	3:	3:3:	S-2:N-2:N-1:	C-3:	N-3:C-3:	C(SCd)(NN)(N)	N(CNS)	N(NCdC)(CNS)	C(SCd)(NN)(N)	N(CNS)	N(NCdC)(CNS)	116.1770	0.000	1	116.1770	0.000	1	117.0605	1.561	2	115.7010	6.325	3	119.6200	17.368	11	119.6200	17.368	11
930	901	941	0:SP2_SP1_SP2	C	N	N	2:2:1:	3:	3:3:	S-2:N-2:N-1:	C-3:	N-3:C-3:	C(SRu)(NN)(N)	N(CNS)	N(NRuC)(CNS)	C(SRu)(NN)(N)	N(CNS)	N(NRuC)(CNS)	117.9440	0.000	1	117.9440	0.000	1	117.0605	1.561	2	115.7010	6.325	3	119.6200	17.368	11	119.6200	17.368	11
930	901	941	0:SP2_SP1_SP2	C	N	N	2:2:1:	3:	4:3:	S-2:N-2:N-1:	C-3:	N-4:C-3:	C(SZn)(NN)(N)	N(CNS)	N(NZnHH)(CNS)	C(SZn)(NN)(N)	N(CNS)	N(NZnHH)(CNS)	117.3690	0.000	1	117.3690	0.000	1	117.3690	0.000	1	117.3690	0.000	1	119.6200	17.368	11	119.6200	17.368	11
930	901	941	0:SP2_SP1_SP2	C	N	N	3:2:1:	3:	3:1:	N-3:N-2:N-1:	C-3:	C-3:H-1:	C(NHH)(NH)(N)	N(CNN)	N(CNN)(H)	C(NHH)(NH)(N)	N(CNN)	N(CNN)(H)	119.7780	0.605	2	119.7780	0.366	2	119.7780	0.366	2	119.7780	0.366	2	119.6200	17.368	11	119.6200	17.368	11
930	901	941	0:SP2_SP1_SP2	C	N	N	4:2:1:	3:	4:3:	C-4:N-2:N-1:	C-3:	C-4:C-3:	C(CClNN)(NC)(N)	N(CCN)	N(CH3)(CCN)	C(CClNN)(NC)(N)	N(CCN)	N(CH3)(CCN)	129.9230	0.000	1	129.9230	0.000	1	129.9230	0.000	1	129.9230	0.000	1	119.6200	17.368	11	119.6200	17.368	11
930	901	951	0:SP2_SP-NON_SP1	C	N	H	1:1:1:	3:	3:	H-1:N-1:O-1:	C-3:	C-3:	C(H)(N)(O)	N(CHO)	H(CNO)	C(H)(N)(O)	N(CHO)	H(CNO)	124.3420	0.000	1	124.3420	0.000	1	124.3420	0.000	1	124.3420	0.000	1	120.4410	30.436	2	120.4410	30.436	2
930	901	951	0:SP2_SP-NON_SP1	C	N	H	3:1:1:	3:	3:	O-3:H-1:N-1:	C-3:	C-3:	C(OCC)(H)(N)	N(CHO)	H(CNO)	C(OCC)(H)(N)	N(CHO)	H(CNO)	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	120.4410	30.436	2	120.4410	30.436	2
930	901	956	0:SP2_SP1_SP2	C	N	N	3:2:1:	3:	3:1:1:	N-3:N-2:N-1:	C-3:	C-3:H-1:H-1:	C(NHH)(NH)(N)	N(CNN)	N(CNN)(H)2	C(NHH)(NH)(N)	N(CNN)	N(CNN)(H)2	119.8765	0.016	2	119.8765	0.000	2	119.8765	0.000	2	118.9150	2.774	3	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:2:1:	3:	3:1:1:	N-3:O-2:N-1:	C-3:	C-3:H-1:H-1:	C(NHH)(ONi)(N)	N(CNO)	N(CNO)(H)2	C(NHH)(ONi)(N)	N(CNO)	N(CNO)(H)2	116.9920	0.000	1	116.9920	0.000	1	116.9920	0.000	1	118.9150	2.774	3	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:2:1:	3:	3:3:1:	N-3:N-2:N-1:	C-3:	C-3:C-3:H-1:	C(NCH)(NNi)(N)	N(CNN)	N(CNN)(CNS)(H)	C(NCH)(NNi)(N)	N(CNN)	N(CNN)(CNS)(H)	113.6570	0.000	1	113.6570	0.000	1	113.6570	0.000	1	113.6570	0.000	1	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	3:1:1:	C[6]-3:N-3:N-1:	C-3:	C-3:H-1:H-1:	C(C[6]C[6]2)(NHH)(N)	N(CC[6]N)	N(CC[6]N)(H)2	C(C[6]C[6]2)(NHH)(N)	N(CC[6]N)	N(CC[6]N)(H)2	124.1140	1.179	2	124.1140	1.391	2	124.1140	1.391	2	120.8608	4.760	9	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	3:1:1:	N-3:N-3:N-1:	C-3:	C-3:H-1:H-1:	C(NCH)(NHH)(N)	N(CNN)	N(CNN)(H)2	C(NCH)(NHH)(N)	N(CNN)	N(CNN)(H)2	120.1550	2.787	2	120.1550	7.770	2	119.9313	1.579	7	120.8608	4.760	9	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	3:1:1:	N-3:N-3:N-1:	C-3:	C-3:H-1:H-1:	C(NHH)2(N)	N(CNN)	N(CNN)(H)2	C(NHH)2(N)	N(CNN)	N(CNN)(H)2	119.8418	0.625	5	119.8418	0.391	5	119.9313	1.579	7	120.8608	4.760	9	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	3:3:1:	C[6a]-3:N-3:N-1:	C-3:	C-3:N-3:H-1:	C(C[6a]C[6a]N[6a])(NHN)(N)	N(CC[6a]N)	N(CC[6a]N)(NCH)(H)	C(C[6a]C[6a]N[6a])(NHN)(N)	N(CC[6a]N)	N(CC[6a]N)(NCH)(H)	124.8760	0.000	1	124.8760	0.000	1	124.8760	0.000	1	120.8860	32.743	3	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	3:3:1:	N-3:N-3:N-1:	C-3:	C-3:C-3:H-1:	C(NCH)(NHH)(N)	N(CNN)	N(CNN)2(H)	C(NCH)(NHH)(N)	N(CNN)	N(CNN)2(H)	123.4520	0.000	1	123.4520	0.000	1	118.8910	41.605	2	120.8860	32.743	3	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	3:3:1:	N-3:N-3:N-1:	C-3:	C-3:C-3:H-1:	C(NCoH)(NCH)(N)	N(CNN)	N(CNN)2(H)	C(NCoH)(NCH)(N)	N(CNN)	N(CNN)2(H)	114.3300	0.000	1	114.3300	0.000	1	118.8910	41.605	2	120.8860	32.743	3	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	3:3:3:	C[6a]-3:N-3:N-1:	C-3:	C[6a]-3:C-3:N-3:	C(C[6a]C[6a]2)(NC[6a]N)(N)	N(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]N)(NCH)	C(C[6a]C[6a]2)(NC[6a]N)(N)	N(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]N)(NCH)	121.9690	0.000	1	121.9690	0.000	1	121.9690	0.000	1	121.9690	0.000	1	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	4:3:1:	C[6a]-3:N-3:N-1:	C-3:	S-4:C-3:H-1:	C(C[6a]C[6a]2)(NHS)(N)	N(CC[6a]N)	N(SC[6a]OO)(CC[6a]N)(H)	C(C[6a]C[6a]2)(NHS)(N)	N(CC[6a]N)	N(SC[6a]OO)(CC[6a]N)(H)	125.4960	0.000	1	125.4960	0.000	1	125.4960	0.000	1	122.6385	16.331	2	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:3:1:	3:	4:3:1:	N-3:N-3:N-1:	C-3:	C-4:C-3:H-1:	C(NCH)(NHH)(N)	N(CNN)	N(CCHH)(CNN)(H)	C(NCH)(NHH)(N)	N(CNN)	N(CCHH)(CNN)(H)	119.7810	0.000	1	119.7810	0.000	1	119.7810	0.000	1	122.6385	16.331	2	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP2	C	N	N	3:4:1:	3:	3:3:1:	N-3:C-4:N-1:	C-3:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(CCl3)(N)	N(CCN)	N(C[6a]C[6a]2)(CCN)(H)	C(NC[6a]H)(CCl3)(N)	N(CCN)	N(C[6a]C[6a]2)(CCN)(H)	127.5090	0.000	1	127.5090	0.000	1	127.5090	0.000	1	127.5090	0.000	1	120.7781	12.648	20	120.7781	12.648	20
930	901	956	0:SP2_SP1_SP3	C	N	N	3:3:1:	3:	3:1:1:	C[6a]-3:N-3:N-1:	C-3:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(NHH)(N)	N(CC[6a]N)	N(CC[6a]N)(H)2	C(C[6a]C[6a]2)(NHH)(N)	N(CC[6a]N)	N(CC[6a]N)(H)2	118.5360	0.000	1	118.5360	0.000	1	118.5360	0.000	1	118.5360	0.000	1	118.5360	0.000	1	118.5360	0.000	1
930	901	977	0:SP2_SP-NON_SP1	C	N	S	1:1:1:	3:	3:	N-1:N-1:S-1:	C-3:	C-3:	C(N)2(S)	N(CNS)	S(CNN)	C(N)2(S)	N(CNS)	S(CNN)	121.0521	0.953	13	121.0521	0.909	13	121.0521	0.909	13	121.0521	0.909	13	121.0521	0.909	13	121.0521	0.909	13
930	901	983	0:SP2_SP1_SP1	C	N	C	2:1:1:	3:	2:3:	C-2:N-1:O-1:	C-3:	S-2:C-3:	C(CS)(N)(O)	N(CCO)	C(SC[5])(CNO)	C(CS)(N)(O)	N(CCO)	C(SC[5])(CNO)	115.9100	0.000	1	115.9100	0.000	1	115.9100	0.000	1	115.9100	0.000	1	115.9100	0.000	1	115.9100	0.000	1
930	902	921	0:SP2_SP2_SP3	C	C[3]	Se	3:4:2:	4:4:3:	3:3:	C[3]-3:C-4:Se-2:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C-3:	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC)	Se(C[6a]C[6a]2)(CC[3]C)	C(C[3]C[3]2)(CC[6a]2O)(SeC[6a])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CSeC){2|C<3>}	Se(C[6a]C[6a]2)(CC[3]C)	118.8710	0.000	1	118.8710	0.000	1	118.8710	0.000	1	118.8710	0.000	1	118.8710	0.000	1	118.8710	0.000	1
930	902	924	0:SP2_SP-NON_SP2	C	C[3]	Br	3:1:1:	4:4:3:	3:	C[3]-3:Br-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(Br)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	Br(CC[3]H)	C(C[3]C[3]2)(Br)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	Br(CC[3]H)	121.1170	0.000	1	121.1170	0.000	1	121.1170	0.000	1	121.1170	0.000	1	121.1170	0.000	1	121.1170	0.000	1
930	902	930	0:SP2_SP2_SP2	C	C[3]	C	3:3:1:	3:4:3:	3:3:3:	C[3]-3:C-3:H-1:	C[3]-3:C[3]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]2)(CC[6a]2)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH)	C(C[6a]C[6a]2)2(CC[3]H)	C(C[3]C[3]2)(CC[6a]2)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH){2|C<3>}	C(C[6a]C[6a]2)2(CC[3]H)	126.6170	0.000	1	126.6170	0.000	1	126.6170	0.000	1	126.6170	0.000	1	121.9700	7.075	5	121.9700	7.075	5
930	902	930	0:SP2_SP2_SP2	C	C[3]	C	3:3:1:	4:2:3:	3:2:1:	C[3]-3:C-3:H-1:	C[3,6,6]-4:N[3]-2:C-3:	C-3:C-2:H-1:	C(C[3]C[3,6,6]N[3])(CCH)(H)	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH)	C(CC[3]H)(CN)(H)	C(C[3]C[3,6,6]N[3])(CCH)(H)	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH){2|H<1>,4|C<4>}	C(CC[3]H)(CN)(H)	120.3230	0.000	1	120.3230	0.000	1	120.3230	0.000	1	120.3230	0.000	1	121.9700	7.075	5	121.9700	7.075	5
930	902	930	0:SP2_SP2_SP2	C	C[3]	C	3:3:1:	4:4:3:	3:2:1:	C[3]-3:C-3:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C-3:O-2:O-1:	C(C[3]C[3,5,6]2)(COO)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH)	C(CC[3]H)(OC)(O)	C(C[3]C[3,5,6]2)(COO)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH){1|O<2>,2|C<3>,2|H<1>}	C(CC[3]H)(OC)(O)	121.7710	0.000	1	121.7710	0.000	1	121.7710	0.000	1	121.7710	0.000	1	121.9700	7.075	5	121.9700	7.075	5
930	902	930	0:SP2_SP2_SP2	C	C[3]	C	3:4:3:	4:3:3:	3:2:1:	C[3]-3:C-4:C-3:	C[3]-4:C[3]-3:C-3:	C-3:O-2:O-1:	C(C[3]C[3]2)(CCHH)(COO)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C(CC[3]C)(OC)(O)	C(C[3]C[3]2)(CCHH)(COO)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCC)	C(CC[3]C)(OC)(O)	120.5695	0.179	2	120.5695	0.032	2	120.5695	0.032	2	120.5695	0.032	2	121.9700	7.075	5	121.9700	7.075	5
930	902	941	0:SP2_SP2_SP2	C	C[3]	N	3:4:2:	4:2:3:	3:2:	C[3]-3:C-4:N-2:	C[3]-4:N[3]-2:C-3:	C-3:O-2:	C(C[3]C[3]N[3])(CCHH)(NO)	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN)	N(CC[3]C)(OH)	C(C[3]C[3]N[3])(CCHH)(NO)	C[3](C[3]C[6a]2N[3])(N[3]C[3])(CCN){4|C<3>}	N(CC[3]C)(OH)	113.0480	0.898	2	113.0480	0.806	2	113.0480	0.806	2	113.0480	0.806	2	113.0480	0.806	2	113.0480	0.806	2
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:3:3:	3:	C[3]-3:H-1:H-1:	C[3,5]-4:N[3,5]-3:C-3:	C-3:	C(C[3]C[3,5]N[3,5])(H)2	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH)	H(CC[3]H)	C(C[3]C[3,5]N[3,5])(H)2	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(CC[3]H)	119.2550	3.305	2	119.2550	10.923	2	119.2550	10.923	2	119.6328	3.831	4	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:3:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-3:	C-3:	C(C[3]C[3]N[3])(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	H(CC[3]H)	C(C[3]C[3]N[3])(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	H(CC[3]H)	120.0105	0.012	2	120.0105	0.000	2	120.0105	0.000	2	119.6328	3.831	4	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:Br-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(Br)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	H(CC[3]Br)	C(C[3]C[3]2)(Br)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CBrH)	H(CC[3]Br)	125.4540	0.000	1	125.4540	0.000	1	125.4540	0.000	1	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:Cl-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(Cl)(H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	H(CC[3]Cl)	C(C[3]C[3]2)(Cl)(H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CClH)	H(CC[3]Cl)	123.7960	0.000	1	123.7960	0.000	1	123.7960	0.000	1	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	H(CC[3]H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHH)	H(CC[3]H)	119.9760	0.045	2	119.9760	0.002	2	119.9459	2.004	21	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	H(CC[3]H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHH)	H(CC[3]H)	120.7592	2.177	4	120.7592	4.739	4	119.9459	2.004	21	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	H(CC[3]H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CHH)	H(CC[3]H)	118.5670	0.676	2	118.5670	0.457	2	119.9459	2.004	21	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	H(CC[3]H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CHH)	H(CC[3]H)	119.9965	0.073	2	119.9965	0.005	2	119.9459	2.004	21	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH)	H(CC[3]H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CHH){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]H)	120.1010	1.636	4	120.1010	2.678	4	119.9459	2.004	21	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]HS)2(CHH)	H(CC[3]H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]HS)2(CHH)	H(CC[3]H)	119.1635	3.095	2	119.1635	9.579	2	119.9459	2.004	21	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	H(CC[3]H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){1|C<3>,1|C<4>}	H(CC[3]H)	120.0065	0.026	2	120.0034	0.001	5	119.9459	2.004	21	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:1:1:	4:4:3:	3:	C[3]-3:H-1:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH)	H(CC[3]H)	C(C[3]C[3]2)(H)2	C[3](C[3]C[3]N[5]C)(C[3]C[3]HH)(CHH){2|C<3>}	H(CC[3]H)	120.0013	0.032	3	120.0034	0.001	5	119.9459	2.004	21	120.3528	3.702	23	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:3:1:	2:2:3:	3:	C[3]-3:C[6]-3:H-1:	N[3]-2:N[3]-2:C-3:	C-3:	C(C[3]N[3]2)(C[6]C[6]2)(H)	C[3](N[3]N[3])2(CC[6]H)	H(CC[3]C[6])	C(C[3]N[3]2)(C[6]C[6]2)(H)	C[3](N[3]N[3])2(CC[6]H)	H(CC[3]C[6])	89.4752	0.000	1	89.4752	0.000	1	89.4752	0.000	1	89.4752	0.000	1	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:3:1:	3:4:3:	3:	C[3]-3:C-3:H-1:	C[3]-3:C[3]-4:C-3:	C-3:	C(C[3]C[3]2)(CC[6a]2)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH)	H(CC[3]C)	C(C[3]C[3]2)(CC[6a]2)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]CC)(CCH){2|C<3>}	H(CC[3]C)	114.8370	0.000	1	114.8370	0.000	1	114.8370	0.000	1	114.8370	0.000	1	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:3:1:	4:2:3:	3:	C[3]-3:C-3:H-1:	C[3,6,6]-4:N[3]-2:C-3:	C-3:	C(C[3]C[3,6,6]N[3])(CCH)(H)	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH)	H(CC[3]C)	C(C[3]C[3,6,6]N[3])(CCH)(H)	C[3](C[3,6,6]C[3x6]2N[3])(N[3]C[3,6,6])(CCH){2|H<1>,4|C<4>}	H(CC[3]C)	119.8790	0.000	1	119.8790	0.000	1	119.8790	0.000	1	119.8790	0.000	1	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:3:1:	4:4:3:	3:	C[3]-3:C-3:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:	C-3:	C(C[3]C[3,5,6]2)(COO)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH)	H(CC[3]C)	C(C[3]C[3,5,6]2)(COO)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCH){1|O<2>,2|C<3>,2|H<1>}	H(CC[3]C)	119.1110	0.000	1	119.1110	0.000	1	119.1110	0.000	1	117.5610	0.595	7	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:3:1:	4:4:3:	3:	C[3]-3:C[6a]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:	C-3:	C(C[3]C[3,6]2)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H)	H(CC[6a]C[3])	C(C[3]C[3,6]2)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]H){4|C<3>}	H(CC[6a]C[3])	116.6340	0.000	1	116.6340	0.000	1	116.6340	0.000	1	117.5610	0.595	7	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:3:1:	4:4:3:	3:	C[6a]-3:C[3]-3:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	H(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]H)	H(CC[6a]C[3])	117.4505	0.276	4	117.4505	0.076	4	117.4364	0.058	5	117.5610	0.595	7	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:3:1:	4:4:3:	3:	C[6a]-3:C[3]-3:H-1:	C[3]-4:C[3]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H)	H(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]H){2|C<3>}	H(CC[6a]C[3])	117.3800	0.000	1	117.3800	0.000	1	117.4364	0.058	5	117.5610	0.595	7	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:4:1:	4:3:3:	3:	C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:C-3:	C-3:	C(C[3]C[3]2)(CHHN)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH)	H(CC[3]C)	C(C[3]C[3]2)(CHHN)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6])(CCH){2|C<4>,4|C<3>}	H(CC[3]C)	118.8910	0.000	1	118.8910	0.000	1	118.8910	0.000	1	117.9342	0.845	4	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:4:1:	4:3:3:	3:	C[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	C-3:	C(C[3]C[3]N[3])(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	H(CC[3]C)	C(C[3]C[3]N[3])(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	H(CC[3]C)	117.6153	0.811	3	117.6153	0.657	3	117.6153	0.657	3	117.9342	0.845	4	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	3:4:1:	4:4:3:	3:	C[3]-3:B-4:H-1:	N[3,6]-4:C[3]-4:C-3:	C-3:	C(C[3]N[3,6]C[3])(BC[6a]3)(H)	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH)	H(CC[3]B)	C(C[3]N[3,6]C[3])(BC[6a]3)(H)	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]HH)(CBH){6|C<4>}	H(CC[3]B)	116.5990	0.286	2	116.5990	0.082	2	116.5990	0.082	2	116.5990	0.082	2	118.5364	24.608	44	118.5364	24.608	44
930	902	951	0:SP2_SP-NON_SP2	C	C[3]	H	4:3:1:	4:3:2:	3:	C[3x6]-4:C[3]-3:H-1:	C[3]-4:C-3:O[3]-2:	C-3:	C(C[3x6]C[6,6]3)(C[3]C[3]O[3])(H)	C[3](C[3]O[3]BrC)(CC[3x6]H)(O[3]C[3])	H(CC[3x6]C[3])	C(C[3x6]C[6,6]3)(C[3]C[3]O[3])(H)	C[3](C[3]O[3]BrC)(CC[3x6]H)(O[3]C[3])	H(CC[3x6]C[3])	116.9050	0.000	1	116.9050	0.000	1	116.9050	0.000	1	116.9050	0.000	1	118.5364	24.608	44	118.5364	24.608	44
930	902	952	0:SP2_SP2_SP3	C	C[3]	S	3:4:4:	4:4:3:	3:3:1:1:	C[3]-3:C-4:S-4:	C[3]-4:C[3]-4:C-3:	C[6a]-3:C-3:O-1:O-1:	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	C[3](C[3]C[3]HH)2(CCS)	S(C[6a]C[6a]2)(CC[3]C)(O)2	C(C[3]C[3]2)(CC[6a]CH)(SC[6a]OO)	C[3](C[3]C[3]HH)2(CCS)	S(C[6a]C[6a]2)(CC[3]C)(O)2	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1
930	902	983	0:SP2_SP1_SP2	C	C[3]	C	3:2:2:	3:3:3:	3:1:	C[3]-3:C-2:C-2:	C[3]-3:C[3]-3:C-3:	C-3:N-1:	C(C[3]C[3]2)(CN)2	C[3](C[3]C[3]C)2(CCC)	C(CC[3]C)(N)	C(C[3]C[3]2)(CN)2	C[3](C[3]C[3]C)2(CCC)	C(CC[3]C)(N)	120.8919	1.262	15	120.8919	1.592	15	120.8919	1.592	15	120.8919	1.592	15	120.8919	1.592	15	120.8919	1.592	15
930	907	930	0:SP2_SP2_SP3	C	Ge[4]	C	4:3:3:	3:4:3:4:	3:4:1:	Ge[4]-4:C[6a]-3:C-3:	C[4]-3:Si[4]-4:C-3:Si-4:	C-3:Si-4:H-1:	C(Ge[4]Si[4]C[4]Si)(C[6a]C[6a]2)(CSiH)	Ge[4](C[4]C[6a]C[4])(Si[4]C[4]Si2)(CC[6a]C)(SiC3)	C(CC[6a]Ge[4])(SiSi3)(H)	C(Ge[4]Si[4]C[4]Si)(C[6a]C[6a]2)(CSiH)	Ge[4](C[4]C[6a]C[4])(Si[4]C[4]Si2)(CC[6a]C)(SiC3){1|H<1>,2|C<3>}	C(CC[6a]Ge[4])(SiSi3)(H)	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1	128.2900	0.000	1
930	908	930	0:SP2_SP2_SP2	C	Se	C	3:3:3:	3:4:3:	3:2:1:	Se-3:C-3:C-3:	C[6a]-3:C-4:C-3:	C-3:O-2:O-1:	C(SeC[6a]C)(COO)2	Se(C[6a]C[6a]2)(CF3)(CCC)	C(CSeC)(OC)(O)	C(SeC[6a]C)(COO)2	Se(C[6a]C[6a]2)(CF3)(CCC)	C(CSeC)(OC)(O)	116.4480	10.462	2	116.4480	109.461	2	116.4480	109.461	2	116.4480	109.461	2	115.9460	55.486	3	115.9460	55.486	3
930	908	930	0:SP2_SP2_SP2	C	Se	C	4:3:3:	4:4:3:	4:3:1:	C-4:Se-3:C-3:	C-4:C-4:C-3:	C-4:C-3:F-1:	C(CCHH)(SeCC)(CCF)	Se(CH3)2(CCC)	C(CCHH)(CSeC)(F)	C(CCHH)(SeCC)(CCF)	Se(CH3)2(CCC)	C(CCHH)(CSeC)(F)	114.9420	0.000	1	114.9420	0.000	1	114.9420	0.000	1	114.9420	0.000	1	115.9460	55.486	3	115.9460	55.486	3
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	3:3:	3:3:	S-2:S-2:S-1:	C[5a]-3:C-3:	C[5a]-3:C-3:	C(SC[5a])2(S)	S(C[5a]N[5a]S[5a])(CSS)	S(C[5a]N[5a]S[5a])(CSS)	C(SC[5a])2(S)	S(C[5a]N[5a]S[5a])(CSS)	S(C[5a]N[5a]S[5a])(CSS)	109.1905	8.731	2	109.1905	76.224	2	109.1905	76.224	2	109.1905	76.224	2	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	4:3:	3:2:	S-2:S-2:O-1:	C-4:C-3:	C-3:S-2:	C(SC)(SS)(O)	S(CH3)(COS)	S(COS)(SC)	C(SC)(SS)(O)	S(CH3)(COS)	S(COS)(SC)	117.2905	0.228	2	117.2905	0.052	2	117.2905	0.052	2	117.2905	0.052	2	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	4:3:	3:3:	S-2:S-2:S-1:	C-4:C-3:	C-3:C-3:	C(SC)2(S)	S(CC[6a]HH)(CSS)	S(CSS)2	C(SC)2(S)	S(CC[6a]HH)(CSS)	S(CSS)2	106.0380	1.004	2	106.0380	1.008	2	106.0380	1.008	2	106.0380	1.008	2	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	4:3:	4:3:	S-2:S-2:S-1:	C-4:C-3:	C-4:C-3:	C(SC)2(S)	S(CC3)(CSS)	S(CC3)(CSS)	C(SC)2(S)	S(CC3)(CSS)	S(CC3)(CSS)	106.9010	0.000	1	106.9010	0.000	1	107.0902	0.589	8	107.0902	0.589	8	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	4:3:	4:3:	S-2:S-2:S-1:	C-4:C-3:	C-4:C-3:	C(SC)2(S)	S(CCCH)(CSS)	S(CCHH)(CSS)	C(SC)2(S)	S(CCCH)(CSS)	S(CCHH)(CSS)	106.8110	0.000	1	106.8110	0.000	1	107.0902	0.589	8	107.0902	0.589	8	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	4:3:	4:3:	S-2:S-2:S-1:	C-4:C-3:	C-4:C-3:	C(SC)2(S)	S(CCHH)(CSS)	S(CC3)(CSS)	C(SC)2(S)	S(CCHH)(CSS)	S(CC3)(CSS)	107.2550	0.000	1	107.2550	0.000	1	107.0902	0.589	8	107.0902	0.589	8	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	4:3:	4:3:	S-2:S-2:S-1:	C-4:C-3:	C-4:C-3:	C(SC)2(S)	S(CCHH)(CSS)	S(CCHH)(CSS)	C(SC)2(S)	S(CCHH)(CSS)	S(CCHH)(CSS)	107.2593	1.305	3	107.2593	1.703	3	107.0902	0.589	8	107.0902	0.589	8	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	4:3:	4:3:	S-2:S-2:S-1:	C-4:C-3:	C-4:C-3:	C(SC)2(S)	S(CC[6a]CH)(CSS)	S(CCHH)(CSS)	C(SC)2(S)	S(CC[6a]CH)(CSS)	S(CCHH)(CSS)	106.5060	0.000	1	106.5060	0.000	1	107.0902	0.589	8	107.0902	0.589	8	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:1:	4:3:	4:3:	S-2:S-2:S-1:	C-4:C-3:	C-4:C-3:	C(SC)2(S)	S(CC[6a]HH)(CSS)	S(CCHH)(CSS)	C(SC)2(S)	S(CC[6a]HH)(CSS)	S(CCHH)(CSS)	107.4710	0.000	1	107.4710	0.000	1	107.0902	0.589	8	107.0902	0.589	8	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	3:3:	3:1:	S-2:N-2:S-2:	C[6a]-3:C-3:	C-3:H-1:	C(SC[6a])(NC)(SH)	S(C[6a]C[6a]2)(CNS)	S(CNS)(H)	C(SC[6a])(NC)(SH)	S(C[6a]C[6a]2)(CNS)	S(CNS)(H)	108.9030	0.000	1	108.9030	0.000	1	108.9030	0.000	1	108.9030	0.000	1	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	3:3:	3:3:	N-2:S-2:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(NC[6a])(SC[6a])2	S(C[6a]C[6a]2)(CNS)	S(C[6a]C[6a]2)(CNS)	C(NC[6a])(SC[6a])2	S(C[6a]C[6a]2)(CNS)	S(C[6a]C[6a]2)(CNS)	116.4650	0.000	1	116.4650	0.000	1	116.4650	0.000	1	113.0945	0.833	25	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	3:3:	3:3:	S-2:S-2:S-2:	C[5]-3:C-3:	C[5]-3:C-3:	C(SC[5])3	S(C[5]N[5]2)(CSS)	S(C[5]N[5]2)(CSS)	C(SC[5])3	S(C[5]N[5]2)(CSS)	S(C[5]N[5]2)(CSS)	112.9541	0.596	24	112.9541	0.355	24	112.9541	0.355	24	113.0945	0.833	25	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	3:3:	4:3:	S-2:N-2:S-2:	C[6a]-3:C-3:	C-4:C-3:	C(SC[6a])(NC)(SC)	S(C[6a]C[5a,6a]C[6a])(CNS)	S(CH3)(CNS)	C(SC[6a])(NC)(SC)	S(C[6a]C[5a,6a]C[6a])(CNS)	S(CH3)(CNS)	108.0655	0.103	2	108.0655	0.011	2	108.0655	0.011	2	108.0655	0.011	2	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	4:3:	3:2:	N-2:S-2:S-2:	C-4:C-3:	C-3:S-2:	C(NN)(SC)(SS)	S(CCHH)(CNS)	S(CNS)(SC)	C(NN)(SC)(SS)	S(CCHH)(CNS)	S(CNS)(SC)	118.8890	0.000	1	118.8890	0.000	1	118.3610	0.330	4	118.3610	0.330	4	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	4:3:	3:2:	N-2:S-2:S-2:	C-4:C-3:	C-3:S-2:	C(NN)(SC)(SS)	S(CC[6a]HH)(CNS)	S(CNS)(SC)	C(NN)(SC)(SS)	S(CC[6a]HH)(CNS)	S(CNS)(SC)	118.1850	0.556	3	118.1850	0.309	3	118.3610	0.330	4	118.3610	0.330	4	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	4:3:	4:3:	N-2:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(NC)(SC)2	S(CH3)(CNS)	S(CH3)(CNS)	C(NC)(SC)2	S(CH3)(CNS)	S(CH3)(CNS)	117.8748	1.672	6	117.8748	2.796	6	117.2620	2.271	26	117.2620	2.271	26	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	4:3:	4:3:	N-2:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(NC[5a])(SC)2	S(CH3)(CNS)	S(CH3)(CNS)	C(NC[5a])(SC)2	S(CH3)(CNS)	S(CH3)(CNS)	116.1590	0.000	1	116.1590	0.000	1	117.2620	2.271	26	117.2620	2.271	26	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	4:3:	4:3:	N-2:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(NN)(SC)2	S(CCHH)(CNS)	S(CCHH)(CNS)	C(NN)(SC)2	S(CCHH)(CNS)	S(CCHH)(CNS)	118.4055	0.647	2	118.4055	0.419	2	117.2620	2.271	26	117.2620	2.271	26	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	4:3:	4:3:	N-2:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(NN)(SC)2	S(CC[6a]HH)(CNS)	S(CC[6a]HH)(CNS)	C(NN)(SC)2	S(CC[6a]HH)(CNS)	S(CC[6a]HH)(CNS)	116.6748	1.930	8	116.6748	3.726	8	117.2620	2.271	26	117.2620	2.271	26	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	4:3:	4:3:	N-2:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(NN)(SC)2	S(CC[6a]HH)(CNS)	S(CH3)(CNS)	C(NN)(SC)2	S(CC[6a]HH)(CNS)	S(CH3)(CNS)	116.9460	0.429	2	116.9460	0.184	2	117.2620	2.271	26	117.2620	2.271	26	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:2:	4:3:	4:3:	N-2:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(NN)(SC)2	S(CH3)(CNS)	S(CH3)(CNS)	C(NN)(SC)2	S(CH3)(CNS)	S(CH3)(CNS)	117.3291	1.082	7	117.3291	1.172	7	117.2620	2.271	26	117.2620	2.271	26	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:3:	3:3:	3:3:	S-2:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(SC[6a])2(CCN)	S(C[6a]C[6a]2)(CCS)	S(C[6a]C[6a]2)(CCS)	C(SC[6a])2(CCN)	S(C[6a]C[6a]2)(CCS)	S(C[6a]C[6a]2)(CCS)	123.9030	0.000	1	123.9030	0.000	1	123.5015	0.322	2	123.5015	0.322	2	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	2:2:3:	3:3:	3:3:	S-2:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(SC[6a])2(CHN)	S(C[6a]C[6a]2)(CCS)	S(C[6a]C[6a]2)(CCS)	C(SC[6a])2(CHN)	S(C[6a]C[6a]2)(CCS)	S(C[6a]C[6a]2)(CCS)	123.1000	0.000	1	123.1000	0.000	1	123.5015	0.322	2	123.5015	0.322	2	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	3:2:	3:2:	C-3:S-2:S-2:	C-3:S-2:	C-3:S-2:	C(CHN)(SS)2	S(CCS)(SS)	S(CCS)(SS)	C(CHN)(SS)2	S(CCS)(SS)	S(CCS)(SS)	116.7560	0.000	1	116.7560	0.000	1	116.7560	0.000	1	116.7560	0.000	1	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	3:4:	3:4:	C[5]-3:S-2:S-2:	C-3:C-4:	C-3:C-4:	C(C[5]C[5]2)(SC)2	S(CC[5]S)(CCHH)	S(CC[5]S)(CCHH)	C(C[5]C[5]2)(SC)2	S(CC[5]S)(CCHH)	S(CC[5]S)(CCHH)	118.3010	1.491	2	118.3010	2.222	2	118.3010	2.222	2	117.9860	1.409	3	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	3:4:	3:4:	C[6]-3:S-2:S-2:	C-3:C-4:	C-3:C-4:	C(C[6]C[6]2)(SC)2	S(CC[6]S)(CCHH)	S(CC[6]S)(CCHH)	C(C[6]C[6]2)(SC)2	S(CC[6]S)(CCHH)	S(CC[6]S)(CCHH)	117.3560	0.000	1	117.3560	0.000	1	117.3560	0.000	1	117.9860	1.409	3	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCC)(SC)2	S(CCHH)(CCS)	S(CCHH)(CCS)	C(CCC)(SC)2	S(CCHH)(CCS)	S(CCHH)(CCS)	119.8270	0.000	1	119.8270	0.000	1	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCC)(SC)2	S(CH3)(CCS)	S(CH3)(CCS)	C(CCC)(SC)2	S(CH3)(CCS)	S(CH3)(CCS)	119.7015	1.009	6	119.7015	1.019	6	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCH)(SC)2	S(CC[6a]HH)(CCS)	S(CC[6a]HH)(CCS)	C(CCH)(SC)2	S(CC[6a]HH)(CCS)	S(CC[6a]HH)(CCS)	115.1840	0.000	1	115.1840	0.000	1	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCH)(SC)2	S(CF3)(CCS)	S(CH3)(CCS)	C(CCH)(SC)2	S(CF3)(CCS)	S(CH3)(CCS)	117.7620	0.000	1	117.7620	0.000	1	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCH)(SC)2	S(CH3)(CCS)	S(CH3)(CCS)	C(CCH)(SC)2	S(CH3)(CCS)	S(CH3)(CCS)	115.1422	0.330	15	115.1422	0.109	15	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCN)(SC)2	S(CCHH)(CCS)	S(CCHH)(CCS)	C(CCN)(SC)2	S(CCHH)(CCS)	S(CCHH)(CCS)	120.9680	0.000	1	120.9680	0.000	1	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCN)(SC)2	S(CC[6a]HH)(CCS)	S(CC[6a]HH)(CCS)	C(CCN)(SC)2	S(CC[6a]HH)(CCS)	S(CC[6a]HH)(CCS)	120.8810	0.000	1	120.8810	0.000	1	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCO)(SC)2	S(CH3)(CCS)	S(CH3)(CCS)	C(CCO)(SC)2	S(CH3)(CCS)	S(CH3)(CCS)	116.0410	0.000	1	116.0410	0.000	1	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(CC[6a]C)(SC)2	S(CH3)(CCS)	S(CH3)(CCS)	C(CC[6a]C)(SC)2	S(CH3)(CCS)	S(CH3)(CCS)	119.0537	0.676	4	119.0537	0.457	4	117.1684	5.438	31	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	909	0:SP2_SP2_SP2	C	S	S	3:2:2:	4:3:	4:3:	C[5]-3:S-2:S-2:	C[5]-4:C-3:	C[5]-4:C-3:	C(C[5]S[5]2)(SC[5])2	S(C[5]C[5]2Fe)(CC[5]S)	S(C[5]C[5]2Fe)(CC[5]S)	C(C[5]S[5]2)(SC[5])2	S(C[5]C[5]2Fe)(CC[5]S)	S(C[5]C[5]2Fe)(CC[5]S)	120.0588	0.216	4	120.0588	0.047	4	120.0588	0.047	4	117.4987	5.673	35	115.2795	16.792	113	115.2795	16.792	113
930	909	924	0:SP2_SP-NON_SP2	C	S	Br	3:2:1:	3:3:	3:	C-3:S-2:Br-1:	C[6a]-3:C-3:	C-3:	C(CC[6a]H)(SC[6a])(Br)	S(C[6a]C[6a]2)(CBrC)	Br(CCS)	C(CC[6a]H)(SC[6a])(Br)	S(C[6a]C[6a]2)(CBrC)	Br(CCS)	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1	114.1880	0.000	1
930	909	930	0:SP2_SP2_SP2	C	S	C	2:2:3:	3:3:	3:2:1:	S-2:S-2:C-3:	C[6a]-3:C-3:	C-3:N-2:H-1:	C(SC[6a])2(CHN)	S(C[6a]C[6a]2)(CCS)	C(CSS)(NC)(H)	C(SC[6a])2(CHN)	S(C[6a]C[6a]2)(CCS)	C(CSS)(NC)(H)	118.4270	1.570	2	118.4270	2.464	2	118.4270	2.464	2	118.4270	2.464	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:2:3:	3:3:	3:3:3:	S-2:S-2:C-3:	C[6a]-3:C-3:	C-3:C-3:N-3:	C(SC[6a])2(CCN)	S(C[6a]C[6a]2)(CCS)	C(CClC)(CSS)(NOO)	C(SC[6a])2(CCN)	S(C[6a]C[6a]2)(CCS)	C(CClC)(CSS)(NOO)	118.0385	7.053	2	118.0385	49.750	2	118.0385	49.750	2	118.0385	49.750	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:1:1:	S-2:C-3:F-1:	C[6a]-3:C-3:	C-3:F-1:F-1:	C(SC[6a])(CFF)(F)	S(C[6a]C[6a]2)(CCF)	C(CFS)(F)2	C(SC[6a])(CFF)(F)	S(C[6a]C[6a]2)(CCF)	C(CFS)(F)2	112.1730	0.000	1	112.1730	0.000	1	112.1730	0.000	1	112.1730	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:2:3:	S-2:C-3:H-1:	C[6a]-3:C-3:	C-3:S-2:C-3:	C(SC[6a])(CCS)(H)	S(C[6a]C[6a]2)(CCH)	C(CC[6a]O)(SC[6a])(CHS)	C(SC[6a])(CCS)(H)	S(C[6a]C[6a]2)(CCH)	C(CC[6a]O)(SC[6a])(CHS)	126.5850	0.000	1	126.5850	0.000	1	126.5850	0.000	1	126.5850	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:3:1:	S-2:C-3:H-1:	C[5]-3:C-3:	C-3:C-3:H-1:	C(SC[5])(CCH)(H)	S(C[5]C[5]S[5])(CCH)	C(CHH)(CHS)(H)	C(SC[5])(CCH)(H)	S(C[5]C[5]S[5])(CCH)	C(CHH)(CHS)(H)	142.6610	0.000	1	142.6610	0.000	1	133.5445	166.221	2	119.7186	99.807	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:3:1:	S-2:C-3:H-1:	C[5]-3:C-3:	C-3:C-3:H-1:	C(SC[5])(CCH)(H)	S(C[5]N[5]S[5])(CCH)	C(CHS)(COO)(H)	C(SC[5])(CCH)(H)	S(C[5]N[5]S[5])(CCH)	C(CHS)(COO)(H)	124.4280	0.000	1	124.4280	0.000	1	133.5445	166.221	2	119.7186	99.807	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:3:1:	S-2:C-3:H-1:	C[5a]-3:C-3:	C-3:C-3:H-1:	C(SC[5a])(CCH)(H)	S(C[5a]N[5a]2)(CCH)	C(CHS)(COO)(H)	C(SC[5a])(CCH)(H)	S(C[5a]N[5a]2)(CCH)	C(CHS)(COO)(H)	125.3140	0.000	1	125.3140	0.000	1	125.3140	0.000	1	119.7186	99.807	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:3:1:	S-2:C-3:H-1:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(SC[6a])(CCH)(H)	S(C[6a]C[6a]2)(CCH)	C(CCH)(CHS)(H)	C(SC[6a])(CCH)(H)	S(C[6a]C[6a]2)(CCH)	C(CCH)(CHS)(H)	122.4580	0.276	2	122.4580	0.076	2	122.4580	0.076	2	119.7186	99.807	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:3:1:	S-2:C-3:O-1:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(SC[6a])(CCH)(O)	S(C[6a]C[6a]2)(CCO)	C(CC[6a]H)(COS)(H)	C(SC[6a])(CCH)(O)	S(C[6a]C[6a]2)(CCO)	C(CC[6a]H)(COS)(H)	112.1230	0.991	4	112.1230	0.983	4	112.1230	0.983	4	119.7186	99.807	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:3:1:	S-2:C-3:O-1:	C[6a]-3:C-3:	C-3:N-3:O-1:	C(SC[6a])(CNO)(O)	S(C[6a]C[6a]2)(CCO)	C(COS)(NCC)(O)	C(SC[6a])(CNO)(O)	S(C[6a]C[6a]2)(CCO)	C(COS)(NCC)(O)	111.3750	0.000	1	111.3750	0.000	1	111.3750	0.000	1	119.7186	99.807	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	3:3:3:	S-2:C-3:Cl-1:	C[6a]-3:C-3:	C-3:C-3:N-3:	C(SC[6a])(CCN)(Cl)	S(C[6a]C[6a]2)(CClC)	C(CClC)(CClS)(NOO)	C(SC[6a])(CCN)(Cl)	S(C[6a]C[6a]2)(CClC)	C(CClC)(CClS)(NOO)	126.2170	0.000	1	126.2170	0.000	1	126.2170	0.000	1	126.2170	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	3:3:	4:3:3:	S-2:C-3:H-1:	C[6a]-3:C-3:	C-4:C-3:C-3:	C(SC[6a])(CCC)(H)	S(C[6a]C[6a]2)(CCH)	C(CC[6a]HH)(CHS)(CNO)	C(SC[6a])(CCC)(H)	S(C[6a]C[6a]2)(CCH)	C(CC[6a]HH)(CHS)(CNO)	126.2534	1.222	7	126.2534	1.493	7	126.2534	1.493	7	126.2534	1.493	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	5:3:	3:3:1:	S-2:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:	C-3:C-3:H-1:	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)	C(CC[5]O)(CHS)(H)	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)	C(CC[5]O)(CHS)(H)	123.3775	1.142	2	123.3775	1.304	2	123.4455	2.498	12	123.4455	2.498	12	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	5:3:	3:3:1:	S-2:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:	C-3:C-3:H-1:	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)	C(CHS)(COO)(H)	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)	C(CHS)(COO)(H)	123.1777	1.989	7	123.1777	3.957	7	123.4455	2.498	12	123.4455	2.498	12	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	5:3:	3:3:1:	S-2:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:	C-3:C-3:H-1:	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]B[4x3,4,6x5,21x6]B[5x3,4x5,17x6]2)(CCH)	C(CC[5]O)(CHS)(H)	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]B[4x3,4,6x5,21x6]B[5x3,4x5,17x6]2)(CCH)	C(CC[5]O)(CHS)(H)	124.1157	0.535	3	124.1157	0.286	3	123.4455	2.498	12	123.4455	2.498	12	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:1:	6:3:	3:3:1:	S-2:C-3:H-1:	C[5x3,5x5,20x6]-6:C-3:	C-3:C-3:H-1:	C(SC[5x3,5x5,20x6])(CCH)(H)	S(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)	C(CC[5]O)(CHS)(H)	C(SC[5x3,5x5,20x6])(CCH)(H)	S(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)	C(CC[5]O)(CHS)(H)	124.7510	0.000	1	124.7510	0.000	1	124.7510	0.000	1	124.7510	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:2:	3:3:	2:3:2:	S-2:C-3:S-2:	C[6a]-3:C-3:	S-2:C-3:S-2:	C(SC[6a])(CSS)(SAu)	S(C[6a]C[6a]2)(CCS)	C(SC[6a])(CSS)(SAu)	C(SC[6a])(CSS)(SAu)	S(C[6a]C[6a]2)(CCS)	C(SC[6a])(CSS)(SAu)	122.4265	0.737	4	122.4265	0.543	4	122.4265	0.543	4	122.4265	0.543	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:2:	4:3:	3:3:3:	N-2:C-3:S-2:	C-4:C-3:	C-3:C-3:C-3:	C(NC[6a])(CCC)(SC)	S(CCHH)(CCN)	C(CC[6a]O)(CCO)(CNS)	C(NC[6a])(CCC)(SC)	S(CCHH)(CCN)	C(CC[6a]O)(CCO)(CNS)	115.9520	0.000	1	115.9520	0.000	1	115.9520	0.000	1	115.9520	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	2:3:3:	S-2:N-3:C-3:	C[6a]-3:C-3:	S-2:N-3:C-3:	C(SC[6a])(NCoO)(CNS)	S(C[6a]C[6a]2)(CCN)	C(SC[6a])(NCoO)(CNS)	C(SC[6a])(NCoO)(CNS)	S(C[6a]C[6a]2)(CCN)	C(SC[6a])(NCoO)(CNS)	122.1342	0.960	16	122.1342	0.921	16	121.7913	1.283	21	121.7913	1.283	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	2:3:3:	S-2:N-3:C-3:	C[6a]-3:C-3:	S-2:N-3:C-3:	C(SC[6a])(NFeO)(CNS)	S(C[6a]C[6a]2)(CCN)	C(SC[6a])(NFeO)(CNS)	C(SC[6a])(NFeO)(CNS)	S(C[6a]C[6a]2)(CCN)	C(SC[6a])(NFeO)(CNS)	120.6940	0.994	5	120.6940	0.987	5	121.7913	1.283	21	121.7913	1.283	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:1:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:Cl-1:Cl-1:	C(SC[6a])(CCl2)(CCN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(Cl)2	C(SC[6a])(CCl2)(CCN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(Cl)2	119.5370	0.000	1	119.5370	0.000	1	119.5370	0.000	1	119.5370	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:2:1:	S-2:C-3:C-3:	C[6]-3:C-3:	C-3:O-2:O-1:	C(SC[6])(CCH)(COO)	S(C[6]C[6]N[6])(CCC)	C(CCS)(OC)(O)	C(SC[6])(CCH)(COO)	S(C[6]C[6]N[6])(CCC)	C(CCS)(OC)(O)	116.9380	0.000	1	116.9380	0.000	1	116.9380	0.000	1	114.7062	34.222	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:2:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:N-2:H-1:	C(SC[6a])(CCH)(CHN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(NS)(H)	C(SC[6a])(CCH)(CHN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(NS)(H)	118.9740	0.000	1	118.9740	0.000	1	118.9740	0.000	1	114.7062	34.222	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:2:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:O-2:O-1:	C(SC[6a])(CCC)(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	C(SC[6a])(CCC)(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	118.9365	0.254	2	118.9365	0.064	2	113.0812	45.784	4	114.7062	34.222	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:2:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:O-2:O-1:	C(SC[6a])(CCN)(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	C(SC[6a])(CCN)(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	107.2260	0.389	2	107.2260	0.151	2	113.0812	45.784	4	114.7062	34.222	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:1:	S-2:C-3:C-3:	C[6]-3:C-3:	C-3:C-3:H-1:	C(SC[6])(CCH)(COO)	S(C[6]C[6]N[6])(CCC)	C(CCS)(COO)(H)	C(SC[6])(CCH)(COO)	S(C[6]C[6]N[6])(CCC)	C(CCS)(COO)(H)	119.5360	0.000	1	119.5360	0.000	1	119.5360	0.000	1	118.6120	9.155	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(SC[6a])(CCH)2	S(C[6a]C[6a]2)(CCC)	C(CCS)(COO)(H)	C(SC[6a])(CCH)2	S(C[6a]C[6a]2)(CCC)	C(CCS)(COO)(H)	121.0130	0.000	1	121.0130	0.000	1	117.5975	23.331	2	118.6120	9.155	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(SC[6a])(CCH)2	S(C[6a]C[6a]2)(CCC)	C(CC[6a]H)(CCS)(H)	C(SC[6a])(CCH)2	S(C[6a]C[6a]2)(CCC)	C(CC[6a]H)(CCS)(H)	114.1820	0.000	1	114.1820	0.000	1	117.5975	23.331	2	118.6120	9.155	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:N-3:O-1:	C(SC[6a])(CCH)(CNO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(NCS)(O)	C(SC[6a])(CCH)(CNO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(NCS)(O)	119.7170	0.000	1	119.7170	0.000	1	119.7170	0.000	1	118.6120	9.155	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:2:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:C-3:C-2:	C(SC[6a])(CCC)(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(COO)(CN)	C(SC[6a])(CCC)(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(COO)(CN)	119.6560	0.000	1	119.6560	0.000	1	119.6560	0.000	1	119.6560	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:3:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:C-3:C-3:	C(SC[6a])(CCC)(CCH)	S(C[6a]C[6a]2)(CCC)	C(CCN)(CCS)(COO)	C(SC[6a])(CCC)(CCH)	S(C[6a]C[6a]2)(CCC)	C(CCN)(CCS)(COO)	122.6370	0.000	1	122.6370	0.000	1	120.8675	6.262	2	124.8902	34.541	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:3:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:C-3:C-3:	C(SC[6a])(CCC)(COO)	S(C[6a]C[6a]2)(CCC)	C(CC[6a]O)(CCS)(COO)	C(SC[6a])(CCC)(COO)	S(C[6a]C[6a]2)(CCC)	C(CC[6a]O)(CCS)(COO)	119.0980	0.000	1	119.0980	0.000	1	120.8675	6.262	2	124.8902	34.541	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:3:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:C-3:N-3:	C(SC[6a])(CCN)(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(COO)(NCS)	C(SC[6a])(CCN)(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(COO)(NCS)	131.1745	0.308	2	131.1745	0.095	2	127.5720	38.981	3	124.8902	34.541	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	3:3:3:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-3:C-3:N-3:	C(SC[6a])(CCl2)(CCN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(CSS)(NOO)	C(SC[6a])(CCl2)(CCN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(CSS)(NOO)	120.3670	0.000	1	120.3670	0.000	1	127.5720	38.981	3	124.8902	34.541	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:1:	S-2:C-3:C-3:	C[5]-3:C-3:	C-4:C-3:O-1:	C(SC[5])(CCO)2	S(C[5]C[5]S[5])(CCC)	C(CH3)(CCS)(O)	C(SC[5])(CCO)2	S(C[5]C[5]S[5])(CCC)	C(CH3)(CCS)(O)	120.8010	0.227	3	120.8010	0.051	3	120.8010	0.051	3	119.7668	5.250	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:1:	S-2:C-3:C-3:	C[5a]-3:C-3:	C-4:C-3:O-1:	C(SC[5a])(CCO)2	S(C[5a]N[5a]S[5a])(CCC)	C(CH3)(CCS)(O)	C(SC[5a])(CCO)2	S(C[5a]N[5a]S[5a])(CCC)	C(CH3)(CCS)(O)	119.6015	0.528	2	119.6015	0.279	2	119.6015	0.279	2	119.7668	5.250	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-4:C-3:H-1:	C(SC[6a])(CCC)(CCH)	S(C[6a]C[6a]2)(CCC)	C(CHHN)(CCS)(H)	C(SC[6a])(CCC)(CCH)	S(C[6a]C[6a]2)(CCC)	C(CHHN)(CCS)(H)	114.0230	0.000	1	114.0230	0.000	1	118.5370	16.490	3	119.7668	5.250	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-4:C-3:H-1:	C(SC[6a])(CCH)(CHN)	S(C[6a]C[6a]2)(CCC)	C(CH3)(CCS)(H)	C(SC[6a])(CCH)(CHN)	S(C[6a]C[6a]2)(CCC)	C(CH3)(CCS)(H)	121.8930	0.000	1	121.8930	0.000	1	118.5370	16.490	3	119.7668	5.250	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-4:C-3:H-1:	C(SC[6a])(CCH)(CNO)	S(C[6a]C[6a]2)(CCC)	C(CCHH)(CCS)(H)	C(SC[6a])(CCH)(CNO)	S(C[6a]C[6a]2)(CCC)	C(CCHH)(CCS)(H)	119.6950	0.000	1	119.6950	0.000	1	118.5370	16.490	3	119.7668	5.250	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:1:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-4:C-3:O-1:	C(SC[6a])(CCO)2	S(C[6a]C[6a]2)(CCC)	C(CH3)(CCS)(O)	C(SC[6a])(CCO)2	S(C[6a]C[6a]2)(CCC)	C(CH3)(CCS)(O)	120.6840	0.000	1	120.6840	0.000	1	120.6840	0.000	1	119.7668	5.250	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:2:	S-2:C-3:C-3:	C[5]-3:C-3:	C-4:C-3:O-2:	C(SC[5])(CCO)2	S(C[5]C[5]S[5])(CCC)	C(CH3)(CCS)(OH)	C(SC[5])(CCO)2	S(C[5]C[5]S[5])(CCC)	C(CH3)(CCS)(OH)	119.5877	0.520	3	119.5877	0.271	3	118.4657	1.331	7	118.5271	1.100	18	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:2:	S-2:C-3:C-3:	C[5]-3:C-3:	C-4:C-3:O-2:	C(SC[5])(CCO)2	S(C[5]C[5]S[5])(CCC)	C(CH3)(CCS)(ONi)	C(SC[5])(CCO)2	S(C[5]C[5]S[5])(CCC)	C(CH3)(CCS)(ONi)	117.7320	0.481	2	117.7320	0.231	2	118.4657	1.331	7	118.5271	1.100	18	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:2:	S-2:C-3:C-3:	C[5]-3:C-3:	C-4:C-3:O-2:	C(SC[5])(CCO)2	S(C[5]C[5]S[5])(CCC)	C(CH3)(CCS)(OZn)	C(SC[5])(CCO)2	S(C[5]C[5]S[5])(CCC)	C(CH3)(CCS)(OZn)	117.5165	0.746	2	117.5165	0.557	2	118.4657	1.331	7	118.5271	1.100	18	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:2:	S-2:C-3:C-3:	C[5a]-3:C-3:	C-4:C-3:O-2:	C(SC[5a])(CCO)2	S(C[5a]N[5a]S[5a])(CCC)	C(CH3)(CCS)(OH)	C(SC[5a])(CCO)2	S(C[5a]N[5a]S[5a])(CCC)	C(CH3)(CCS)(OH)	119.8940	0.225	2	119.8940	0.051	2	118.4080	0.879	10	118.5271	1.100	18	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:2:	S-2:C-3:C-3:	C[5a]-3:C-3:	C-4:C-3:O-2:	C(SC[5a])(CCO)2	S(C[5a]N[5a]S[5a])(CCC)	C(CH3)(CCS)(OMn)	C(SC[5a])(CCO)2	S(C[5a]N[5a]S[5a])(CCC)	C(CH3)(CCS)(OMn)	118.0365	0.578	8	118.0365	0.335	8	118.4080	0.879	10	118.5271	1.100	18	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	3:3:	4:3:2:	S-2:C-3:C-3:	C[6a]-3:C-3:	C-4:C-3:O-2:	C(SC[6a])(CCO)2	S(C[6a]C[6a]2)(CCC)	C(CH3)(CCS)(OH)	C(SC[6a])(CCO)2	S(C[6a]C[6a]2)(CCC)	C(CH3)(CCS)(OH)	120.1480	0.000	1	120.1480	0.000	1	120.1480	0.000	1	118.5271	1.100	18	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	5:3:	3:2:1:	S-2:C-3:C-3:	C[3x3,4,3x5,14x6]-5:C-3:	C-3:O-2:O-1:	C(SC[3x3,4,3x5,14x6])(CCC)(COO)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCC)	C(CCS)(OC)(O)	C(SC[3x3,4,3x5,14x6])(CCC)(COO)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCC)	C(CCS)(OC)(O)	122.2690	0.000	1	122.2690	0.000	1	122.2690	0.000	1	122.2690	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:3:3:	5:3:	3:3:3:	S-2:C-3:C-3:	C[3x3,4,3x5,14x6]-5:C-3:	C-3:C-3:C-3:	C(SC[3x3,4,3x5,14x6])(CCC)(COO)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCC)	C(CCC)(CCS)(COO)	C(SC[3x3,4,3x5,14x6])(CCC)(COO)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCC)	C(CCC)(CCS)(COO)	118.9240	0.000	1	118.9240	0.000	1	118.9240	0.000	1	118.9240	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:4:3:	3:3:	3:1:1:	S-2:C-4:C-3:	C[5]-3:C-3:	C-3:Br-1:H-1:	C(SC[5])(CCHH)(CBrH)	S(C[5]N[5]2)(CCC)	C(CCS)(Br)(H)	C(SC[5])(CCHH)(CBrH)	S(C[5]N[5]2)(CCC)	C(CCS)(Br)(H)	118.1990	0.000	1	118.1990	0.000	1	118.1990	0.000	1	118.1990	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:4:3:	3:3:	3:3:1:	S-2:C-4:C-3:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(SC[6a])(CCHH)(CCH)	S(C[6a]C[6a]2)(CCC)	C(CCH)(CCS)(H)	C(SC[6a])(CCHH)(CCH)	S(C[6a]C[6a]2)(CCC)	C(CCH)(CCS)(H)	120.2490	0.000	1	120.2490	0.000	1	120.2490	0.000	1	120.2490	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:4:3:	3:3:	4:3:1:	S-2:C-4:C-3:	C[6a]-3:C-3:	C-4:C-3:H-1:	C(SC[6a])(CCHH)(CCH)	S(C[6a]C[6a]2)(CCC)	C(CCHS)(CCS)(H)	C(SC[6a])(CCHH)(CCH)	S(C[6a]C[6a]2)(CCC)	C(CCHS)(CCS)(H)	125.5570	0.000	1	125.5570	0.000	1	125.5570	0.000	1	125.5570	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	2:4:3:	5:3:	3:1:1:	S-2:C[5]-4:C-3:	C[3x3,4,3x5,14x6]-5:C-3:	C-3:H-1:H-1:	C(SC[3x3,4,3x5,14x6])(C[5]C[5]2Fe)(CHH)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[5]C)	C(CC[5]S)(H)2	C(SC[3x3,4,3x5,14x6])(C[5]C[5]2Fe)(CHH)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[5]C)	C(CC[5]S)(H)2	116.2720	0.122	2	116.2720	0.015	2	116.2720	0.015	2	116.2720	0.015	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:2:	3:3:3:	C-3:S-2:H-1:	C-3:C-2:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(SC)(H)	S(CCH)(CN)	C(C[6a]C[6a]2)(CHS)(NCC)	C(CC[6a]N)(SC)(H)	S(CCH)(CN)	C(C[6a]C[6a]2)(CHS)(NCC)	121.1980	0.000	1	121.1980	0.000	1	121.1980	0.000	1	121.1980	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:2:	3:4:3:	C-3:S-2:H-1:	C-3:S-2:	N-3:C-4:C-3:	C(CCN)(SS)(H)	S(CCH)(SC)	C(NC[6a]C)(CH3)(CHS)	C(CCN)(SS)(H)	S(CCH)(SC)	C(NC[6a]C)(CH3)(CHS)	125.1505	0.285	2	125.1505	0.081	2	125.1505	0.081	2	125.1505	0.081	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:2:1:	C-3:S-2:H-1:	C-3:C-3:	C-3:S-2:H-1:	C(CHS)(SC)(H)	S(CCH)2	C(CHS)(SC)(H)	C(CHS)(SC)(H)	S(CCH)2	C(CHS)(SC)(H)	125.1452	3.537	6	125.1452	12.509	6	125.1452	12.509	6	125.1452	12.509	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:3:1:	C-3:S-2:Br-1:	C[6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(SC[6a])(Br)	S(C[6a]C[6a]2)(CBrC)	C(C[6a]C[6a]2)(CBrS)(H)	C(CC[6a]H)(SC[6a])(Br)	S(C[6a]C[6a]2)(CBrC)	C(C[6a]C[6a]2)(CBrS)(H)	128.0380	0.000	1	128.0380	0.000	1	128.0380	0.000	1	123.3450	15.582	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:3:1:	C-3:S-2:H-1:	C-3:C-3:	C-3:S-3:H-1:	C(CHS)(SC)(H)	S(CCH)2	C(CHS)(SCO)(H)	C(CHS)(SC)(H)	S(CCH)2	C(CHS)(SCO)(H)	123.3305	1.723	2	123.3305	2.969	2	123.3305	2.969	2	123.3450	15.582	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:3:1:	C-3:S-2:H-1:	C-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(SC)(H)	S(CN[6]S)(CCH)	C(C[6a]C[6a]2)(CHS)(H)	C(CC[6a]H)(SC)(H)	S(CN[6]S)(CCH)	C(C[6a]C[6a]2)(CHS)(H)	118.6810	0.000	1	118.6810	0.000	1	118.6810	0.000	1	123.3450	15.582	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:3:2:	C-3:S-2:H-1:	C[6a]-3:C-3:	C[6a]-3:C-3:S-2:	C(CC[6a]S)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(CHS)(SC)	C(CC[6a]S)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(CHS)(SC)	127.0535	1.535	2	127.0535	2.357	2	127.0535	2.357	2	121.7993	83.997	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:3:2:	C-3:S-2:O-1:	C[5a]-3:C-3:	C[5a]-3:C-3:N-2:	C(CC[5a]N)(SC[5a])(O)	S(C[5a]N[5a]S[5a])(CCO)	C(C[5a]C[5a]N[5a])(COS)(NO)	C(CC[5a]N)(SC[5a])(O)	S(C[5a]N[5a]S[5a])(CCO)	C(C[5a]C[5a]N[5a])(COS)(NO)	111.2910	0.000	1	111.2910	0.000	1	111.2910	0.000	1	121.7993	83.997	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:3:3:	C-3:S-2:H-1:	C[6a]-3:C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(CHS)(COO)	C(CC[6a]C)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(CHS)(COO)	127.2810	0.000	1	127.2810	0.000	1	127.2810	0.000	1	123.0390	13.496	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:3:3:	C-3:S-2:H-1:	C[6a]-3:C-3:	N[5a]-3:C[6a]-3:C-3:	C(CC[6a]N[5a])(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	C(CC[6a]N[5a])(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	120.9180	0.027	2	120.9180	0.001	2	120.9180	0.001	2	123.0390	13.496	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	3:4:3:	C-3:S-2:H-1:	C[6a]-3:C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(CCHH)(CHS)	C(CC[6a]C)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(CCHH)(CHS)	122.4360	0.000	1	122.4360	0.000	1	122.4360	0.000	1	122.4360	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	4:3:1:	C-3:S-2:H-1:	C-3:C-3:	C[5]-4:C-3:H-1:	C(CC[5]H)(SC)(H)	S(CCH)2	C(C[5]C[5]2Fe)(CHS)(H)	C(CC[5]H)(SC)(H)	S(CCH)2	C(C[5]C[5]2Fe)(CHS)(H)	124.1275	6.410	2	124.1275	41.087	2	124.1275	41.087	2	123.7273	21.024	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	3:3:	4:3:1:	C-3:S-2:H-1:	C[6a]-3:C-3:	C[6]-4:C-3:H-1:	C(CC[6]H)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(C[6]C[6]O[6]H)(CHS)(H)	C(CC[6]H)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	C(C[6]C[6]O[6]H)(CHS)(H)	122.9270	0.000	1	122.9270	0.000	1	122.9270	0.000	1	123.7273	21.024	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:2:1:	C-3:S-2:H-1:	C-4:C-3:	C-3:S-2:H-1:	C(CHS)(SC)(H)	S(CCHH)(CCH)	C(CHS)(SC)(H)	C(CHS)(SC)(H)	S(CCHH)(CCH)	C(CHS)(SC)(H)	123.9553	0.368	4	123.9553	0.136	4	123.9553	0.136	4	121.6710	26.191	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:2:1:	C-3:S-2:S-1:	C-4:C-3:	C-3:S-2:S-1:	C(CSS)(SC)(S)	S(CH3)(CCS)	C(CSS)(SC)(S)	C(CSS)(SC)(S)	S(CH3)(CCS)	C(CSS)(SC)(S)	112.5340	0.000	1	112.5340	0.000	1	112.5340	0.000	1	121.6710	26.191	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:1:	C-3:S-2:H-1:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)(H)	S(CC[6a]HH)(CCH)	C(CCN)(CHS)(H)	C(CCH)(SC)(H)	S(CC[6a]HH)(CCH)	C(CCN)(CHS)(H)	127.7460	0.000	1	127.7460	0.000	1	125.7350	8.088	2	119.4118	35.939	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:1:	C-3:S-2:H-1:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)(H)	S(CFeCC)(CCH)	C(CHS)(COO)(H)	C(CCH)(SC)(H)	S(CFeCC)(CCH)	C(CHS)(COO)(H)	123.7240	0.000	1	123.7240	0.000	1	125.7350	8.088	2	119.4118	35.939	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:1:	C-3:S-2:H-1:	C-4:C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(SC)(H)	S(CCHH)(CCH)	C(C[5a]N[5a,6]C[5a])(CHS)(H)	C(CC[5a]H)(SC)(H)	S(CCHH)(CCH)	C(C[5a]N[5a,6]C[5a])(CHS)(H)	129.3680	0.000	1	129.3680	0.000	1	127.3270	8.331	2	119.4118	35.939	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:1:	C-3:S-2:H-1:	C-4:C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(SC)(H)	S(CH3)(CCH)	C(C[5a]C[5a]N[5a])(CHS)(H)	C(CC[5a]H)(SC)(H)	S(CH3)(CCH)	C(C[5a]C[5a]N[5a])(CHS)(H)	125.2860	0.000	1	125.2860	0.000	1	127.3270	8.331	2	119.4118	35.939	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:1:	C-3:S-2:S-1:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)(S)	S(CH3)(CCS)	C(CC[5a]O)(CSS)(H)	C(CCH)(SC)(S)	S(CH3)(CCS)	C(CC[5a]O)(CSS)(H)	121.4195	0.729	2	121.4195	0.531	2	118.1100	27.432	16	119.4118	35.939	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:1:	C-3:S-2:S-1:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)(S)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SC)(S)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	117.6372	5.448	14	117.6372	29.685	14	118.1100	27.432	16	119.4118	35.939	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:1:	C-3:S-2:S-1:	C[5]-4:C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(SC[5])(S)	S(C[5]C[5]2H)(CCS)	C(C[5]S[5]2)(CSS)(H)	C(CC[5]H)(SC[5])(S)	S(C[5]C[5]2H)(CCS)	C(C[5]S[5]2)(CSS)(H)	111.7630	0.000	1	111.7630	0.000	1	111.7630	0.000	1	119.4118	35.939	21	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:2:	C-3:S-2:H-1:	C-4:C-3:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(SC)(H)	S(CCHH)(CCH)	C(C[6a]C[6a]2)(CHS)(OP)	C(CC[6a]O)(SC)(H)	S(CCHH)(CCH)	C(C[6a]C[6a]2)(CHS)(OP)	124.1070	0.000	1	124.1070	0.000	1	124.1070	0.000	1	118.5745	61.217	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:2:	C-3:S-2:S-1:	C-4:C-3:	C-3:C-3:C-2:	C(CCC)(SC)(S)	S(CCHH)(CCS)	C(CCN)(CSS)(CN)	C(CCC)(SC)(S)	S(CCHH)(CCS)	C(CCN)(CSS)(CN)	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	118.5745	61.217	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:3:	C-3:S-2:H-1:	C-4:C-3:	C-3:C-3:C-3:	C(CCC)(SC)(H)	S(CCCH)(CCH)	C(CC[6a]C)(CCC)(CHS)	C(CCC)(SC)(H)	S(CCCH)(CCH)	C(CC[6a]C)(CCC)(CHS)	127.5780	0.000	1	127.5780	0.000	1	127.5780	0.000	1	120.6295	59.011	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:3:	C-3:S-2:H-1:	C-4:C-3:	C[6a]-3:B[5]-3:C-3:	C(CC[6a]B[5])(SC)(H)	S(CCHH)(CCH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CHS)	C(CC[6a]B[5])(SC)(H)	S(CCHH)(CCH)	C(C[6a]C[6a]2)(B[5]O[5]2)(CHS)	127.5910	0.000	1	127.5910	0.000	1	127.5910	0.000	1	120.6295	59.011	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:3:	C-3:S-2:H-1:	C-4:C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(SC)(H)	S(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(CHS)	C(CC[6a]C)(SC)(H)	S(CH3)(CCH)	C(C[6a]C[6a]2)(CCC)(CHS)	126.7180	0.000	1	126.7180	0.000	1	126.7180	0.000	1	120.6295	59.011	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:3:	C-3:S-2:H-1:	C-4:C-3:	N[5a]-3:C[6a]-3:C-3:	C(CC[6a]N[5a])(SC)(H)	S(CH3)(CCH)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	C(CC[6a]N[5a])(SC)(H)	S(CH3)(CCH)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	126.0450	0.959	2	126.0450	0.919	2	126.0450	0.919	2	120.6295	59.011	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:3:	C-3:S-2:H-1:	C[6]-4:C-3:	N[5a]-3:C[6a]-3:C-3:	C(CC[6a]N[5a])(SC[6])(H)	S(C[6]C[6]2H)(CCH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	C(CC[6a]N[5a])(SC[6])(H)	S(C[6]C[6]2H)(CCH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	124.5580	0.000	1	124.5580	0.000	1	124.5580	0.000	1	120.6295	59.011	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:3:	C-3:S-2:O-1:	C-4:C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(SC)(O)	S(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]O)(COS)	C(CC[6a]C)(SC)(O)	S(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]O)(COS)	115.4020	0.000	1	115.4020	0.000	1	115.4020	0.000	1	120.6295	59.011	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:3:	C-3:S-2:S-1:	C-4:C-3:	C-3:N-3:N-3:	C(CNN)(SC)(S)	S(CCHH)(CCS)	C(CSS)(NCC)2	C(CNN)(SC)(S)	S(CCHH)(CCS)	C(CSS)(NCC)2	109.1360	0.000	1	109.1360	0.000	1	110.7860	2.133	3	120.6295	59.011	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:1:	4:3:	3:3:3:	C-3:S-2:S-1:	C-4:C-3:	C-3:N-3:N-3:	C(CNN)(SC)(S)	S(CHHS)(CCS)	C(CSS)(NCC)2	C(CNN)(SC)(S)	S(CHHS)(CCS)	C(CSS)(NCC)2	111.6110	0.427	2	111.6110	0.182	2	110.7860	2.133	3	120.6295	59.011	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	2:3:	4:3:2:	C-3:N-2:S-2:	S-2:C-3:	P-4:C-3:S-2:	C(CPS)(NP)(SS)	S(SC[6a])(CCN)	C(PC[6a]2Mn)(CNS)(SC)	C(CPS)(NP)(SS)	S(SC[6a])(CCN)	C(PC[6a]2Mn)(CNS)(SC)	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	3:2:	3:2:1:	C-3:S-2:C-2:	C-3:As-2:	C-3:C-2:S-1:	C(CCS)(SAs)(CN)	S(CCC)(AsS)	C(CCS)(CN)(S)	C(CCS)(SAs)(CN)	S(CCC)(AsS)	C(CCS)(CN)(S)	124.6310	0.164	2	124.6310	0.027	2	124.6310	0.027	2	124.6310	0.027	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	3:2:	3:3:1:	C-3:S-2:S-2:	C-3:S-2:	C-3:N-3:H-1:	C(CHN)(SS)2	S(CCS)(SS)	C(CSS)(NCC)(H)	C(CHN)(SS)2	S(CCS)(SS)	C(CSS)(NCC)(H)	121.3355	9.028	2	121.3355	81.498	2	121.3355	81.498	2	121.3355	81.498	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	3:3:	3:3:2:	C-3:S-2:N-2:	C[6a]-3:C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(SC[6a])(NC)	S(C[6a]C[6a]2)(CCN)	C(C[6a]C[6a]2)(CNS)(NC)	C(CC[6a]N)(SC[6a])(NC)	S(C[6a]C[6a]2)(CCN)	C(C[6a]C[6a]2)(CNS)(NC)	118.3700	0.000	1	118.3700	0.000	1	118.3700	0.000	1	118.3700	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	3:3:	3:4:3:	C-3:S-2:C-2:	C[6a]-3:C-3:	C[6a]-3:C[3]-4:C-3:	C(CC[6a]C[3])(SC[6a])(CN)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	C(CC[6a]C[3])(SC[6a])(CN)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	123.6630	0.000	1	123.6630	0.000	1	123.6630	0.000	1	123.6630	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:2:1:	C-3:C-2:S-2:	C-4:C-3:	C-3:C-2:H-1:	C(CCH)(CC)(SC)	S(CH3)(CCC)	C(CCS)(CC)(H)	C(CCH)(CC)(SC)	S(CH3)(CCC)	C(CCS)(CC)(H)	119.4350	0.000	1	119.4350	0.000	1	119.4350	0.000	1	119.4350	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:2:2:	C-3:C-2:S-2:	C-4:C-3:	C-3:C-2:S-2:	C(CCS)(CC)(SC)	S(CH3)(CCC)	C(CCS)(CC)(SC)	C(CCS)(CC)(SC)	S(CH3)(CCC)	C(CCS)(CC)(SC)	119.8210	0.000	1	119.8210	0.000	1	120.0303	0.258	11	122.4146	6.164	41	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:2:2:	C-3:C-2:S-2:	C-4:C-3:	C-3:C-2:S-2:	C(CCS)(CN)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(CN)(SC)	C(CCS)(CN)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(CN)(SC)	120.0512	0.530	10	120.0512	0.281	10	120.0303	0.258	11	122.4146	6.164	41	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:2:2:	C-3:N-2:S-2:	C-4:C-3:	C-3:N-2:S-2:	C(CNS)(NO)(SC)	S(CCHH)(CCN)	C(CNS)(NO)(SC)	C(CNS)(NO)(SC)	S(CCHH)(CCN)	C(CNS)(NO)(SC)	122.1060	0.000	1	122.1060	0.000	1	122.1060	0.000	1	122.4146	6.164	41	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:2:2:	C-3:S-2:S-2:	C-4:C-3:	C-3:S-2:S-2:	C(CSS)(SAu)(SC)	S(CCCH)(CCS)	C(CSS)(SAu)(SC)	C(CSS)(SAu)(SC)	S(CCCH)(CCS)	C(CSS)(SAu)(SC)	123.1510	0.985	7	123.1510	0.970	7	123.3296	5.610	29	122.4146	6.164	41	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:2:2:	C-3:S-2:S-2:	C-4:C-3:	C-3:S-2:S-2:	C(CSS)(SAu)(SC)	S(CCHH)(CCS)	C(CSS)(SAu)(SC)	C(CSS)(SAu)(SC)	S(CCHH)(CCS)	C(CSS)(SAu)(SC)	124.2657	0.460	4	124.2657	0.212	4	123.3296	5.610	29	122.4146	6.164	41	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:2:2:	C-3:S-2:S-2:	C-4:C-3:	C-3:S-2:S-2:	C(CSS)(SNi)(SC)	S(CCHH)(CCS)	C(CSS)(SNi)(SC)	C(CSS)(SNi)(SC)	S(CCHH)(CCS)	C(CSS)(SNi)(SC)	122.8706	2.963	16	122.8706	8.782	16	123.3296	5.610	29	122.4146	6.164	41	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:2:2:	C-3:S-2:S-2:	C-4:C-3:	C-3:S-2:S-2:	C(CSS)(SNi)(SC)	S(CC[6a]HH)(CCS)	C(CSS)(SNi)(SC)	C(CSS)(SNi)(SC)	S(CC[6a]HH)(CCS)	C(CSS)(SNi)(SC)	125.7545	0.193	2	125.7545	0.037	2	123.3296	5.610	29	122.4146	6.164	41	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:N-2:S-2:	C-4:C-3:	C-3:N-3:O-1:	C(CNO)(NO)(SC)	S(CH3)(CCN)	C(CNS)(NCC)(O)	C(CNO)(NO)(SC)	S(CH3)(CCN)	C(CNS)(NCC)(O)	120.0205	0.153	2	120.0205	0.024	2	120.0205	0.024	2	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)2	S(CC[6a]HH)(CCS)	C(COO)(CSS)(H)	C(CCH)(SC)2	S(CC[6a]HH)(CCS)	C(COO)(CSS)(H)	122.4065	0.380	2	122.4065	0.144	2	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)2	S(CF3)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SC)2	S(CF3)(CCS)	C(CC[6a]O)(CSS)(H)	118.4970	0.000	1	118.4970	0.000	1	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)2	S(CH3)(CCS)	C(CCO)(CSS)(H)	C(CCH)(SC)2	S(CH3)(CCS)	C(CCO)(CSS)(H)	122.2490	1.208	2	122.2490	1.459	2	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)2	S(CH3)(CCS)	C(CC[5]O)(CSS)(H)	C(CCH)(SC)2	S(CH3)(CCS)	C(CC[5]O)(CSS)(H)	122.4539	1.212	18	122.4539	1.468	18	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)2	S(CH3)(CCS)	C(CC[5a]O)(CSS)(H)	C(CCH)(SC)2	S(CH3)(CCS)	C(CC[5a]O)(CSS)(H)	122.0820	0.901	2	122.0820	0.812	2	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)2	S(CH3)(CCS)	C(CC[6a]C)(CSS)(H)	C(CCH)(SC)2	S(CH3)(CCS)	C(CC[6a]C)(CSS)(H)	122.5138	1.337	4	122.5138	1.789	4	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SC)2	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SC)2	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	122.7128	1.045	5	122.7128	1.092	5	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SCu)(SC)	S(CH3)(CCS)	C(CC[5a]O)(CSS)(H)	C(CCH)(SCu)(SC)	S(CH3)(CCS)	C(CC[5a]O)(CSS)(H)	110.8510	0.000	1	110.8510	0.000	1	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SCu)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SCu)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	110.0985	1.016	2	110.0985	1.032	2	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SNi)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SNi)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	114.5074	0.425	9	114.5074	0.180	9	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SPd)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SPd)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	113.9420	0.000	1	113.9420	0.000	1	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SPt)(SC)	S(CCHH)(CCS)	C(CC[6]O)(CSS)(H)	C(CCH)(SPt)(SC)	S(CCHH)(CCS)	C(CC[6]O)(CSS)(H)	112.7880	0.000	1	112.7880	0.000	1	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SPt)(SC)	S(CCHH)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SPt)(SC)	S(CCHH)(CCS)	C(CC[6a]O)(CSS)(H)	112.8706	0.997	7	112.8706	0.994	7	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SPt)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SPt)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	113.2444	2.643	10	113.2444	6.986	10	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:1:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(SRu)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	C(CCH)(SRu)(SC)	S(CH3)(CCS)	C(CC[6a]O)(CSS)(H)	113.1500	0.000	1	113.1500	0.000	1	117.9363	23.531	66	117.9976	22.955	68	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:2:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:O-2:	C(CCO)(SC)2	S(CH3)(CCS)	C(CC[6a]O)(CSS)(OC)	C(CCO)(SC)2	S(CH3)(CCS)	C(CC[6a]O)(CSS)(OC)	121.7190	4.841	2	121.7190	23.434	2	121.7190	23.434	2	121.0355	8.987	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:2:	C-3:S-2:S-2:	C-4:C-3:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(SC)2	S(CH3)(CCS)	C(C[6a]C[6a]2)(CSS)(CN)	C(CC[6a]C)(SC)2	S(CH3)(CCS)	C(C[6a]C[6a]2)(CSS)(CN)	120.3520	1.288	2	120.3520	1.660	2	120.3520	1.660	2	121.0355	8.987	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:3:	C-3:N-2:S-2:	C-4:C-3:	C-3:C-3:N-3:	C(CCN)(NC)(SC)	S(CH3)(CCN)	C(CNN)(CNS)(NOO)	C(CCN)(NC)(SC)	S(CH3)(CCN)	C(CNN)(CNS)(NOO)	118.8220	0.000	1	118.8220	0.000	1	118.8220	0.000	1	119.8765	5.953	15	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:3:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:C-3:	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[6a]O)(CCH)(CSS)	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[6a]O)(CCH)(CSS)	119.6988	1.081	4	119.6988	1.169	4	119.6988	1.169	4	119.8765	5.953	15	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:3:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:N-3:	C(CCN)(SC)2	S(CCHH)(CCS)	C(CCS)(CSS)(NOO)	C(CCN)(SC)2	S(CCHH)(CCS)	C(CCS)(CSS)(NOO)	119.3020	6.155	2	119.3020	37.880	2	119.4080	17.127	4	119.8765	5.953	15	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:3:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-3:N-3:	C(CCN)(SC)2	S(CC[6a]HH)(CCS)	C(CCS)(CSS)(NOO)	C(CCN)(SC)2	S(CC[6a]HH)(CCS)	C(CCS)(CSS)(NOO)	119.5140	3.668	2	119.5140	13.458	2	119.4080	17.127	4	119.8765	5.953	15	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:3:3:	C-3:S-2:S-2:	C-4:C-3:	C[6a]-3:C-3:C-3:	C(CC[6a]C)(SC)2	S(CH3)(CCS)	C(C[6a]C[6a]2)(CC[6a]O)(CSS)	C(CC[6a]C)(SC)2	S(CH3)(CCS)	C(C[6a]C[6a]2)(CC[6a]O)(CSS)	120.4832	2.197	6	120.4832	4.826	6	120.4832	4.826	6	119.8765	5.953	15	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:4:3:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-4:C-3:	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[5a]O)(CF3)(CSS)	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[5a]O)(CF3)(CSS)	119.7175	3.796	2	119.7175	14.413	2	120.1585	6.096	4	120.1585	6.096	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	3:4:3:	C-3:S-2:S-2:	C-4:C-3:	C-3:C-4:C-3:	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[6a]O)(CCHH)(CSS)	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[6a]O)(CCHH)(CSS)	120.5995	1.760	2	120.5995	3.098	2	120.1585	6.096	4	120.1585	6.096	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	4:3:2:	C-3:N-2:S-2:	C-4:C-3:	S-4:C-3:C-2:	C(CCS)(NC)(SC)	S(CH3)(CCN)	C(SC[6a]OO)(CNS)(CN)	C(CCS)(NC)(SC)	S(CH3)(CCN)	C(SC[6a]OO)(CNS)(CN)	120.3200	0.000	1	120.3200	0.000	1	120.3200	0.000	1	120.3200	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	4:3:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:C-3:	C(CCC)(SC)2	S(CCHH)(CCS)	C(CC[5a]CH)(CCO)(CSS)	C(CCC)(SC)2	S(CCHH)(CCS)	C(CC[5a]CH)(CCO)(CSS)	120.0805	3.466	2	120.0805	12.010	2	120.4013	6.207	6	120.4013	6.207	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	4:3:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:C-3:	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[6a]CH)(CCO)(CSS)	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[6a]CH)(CCO)(CSS)	120.7460	2.895	2	120.7460	8.380	2	120.4013	6.207	6	120.4013	6.207	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:2:	4:3:	4:3:3:	C-3:S-2:S-2:	C-4:C-3:	C-4:C-3:C-3:	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[6a]CH)(CC[6a]O)(CSS)	C(CCC)(SC)2	S(CH3)(CCS)	C(CC[6a]CH)(CC[6a]O)(CSS)	120.3775	3.194	2	120.3775	10.202	2	120.4013	6.207	6	120.4013	6.207	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	2:3:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	S-2:C-3:H-1:	C(CC[6a]O)(SC[6a])(CHS)	S(C[6a]C[6a]2)(CCC)	C(SC[6a])(CCS)(H)	C(CC[6a]O)(SC[6a])(CHS)	S(C[6a]C[6a]2)(CCC)	C(SC[6a])(CCS)(H)	119.8230	0.000	1	119.8230	0.000	1	119.8230	0.000	1	119.8230	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:2:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	C-3:O-2:O-1:	C(CC[6a]N)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	C(CC[6a]N)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	114.8225	7.209	2	114.8225	51.969	2	115.7630	13.925	5	115.7630	13.925	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:2:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	C-3:O-2:O-1:	C(CC[6a]O)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	C(CC[6a]O)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	116.7315	0.288	2	116.7315	0.083	2	115.7630	13.925	5	115.7630	13.925	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:2:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	C-3:O-2:O-1:	C(CC[6a]S)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	C(CC[6a]S)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(CCS)(OC)(O)	115.7070	0.000	1	115.7070	0.000	1	115.7630	13.925	5	115.7630	13.925	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:2:3:	C-3:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:S-2:C-3:	C(CC[6a]S)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(SC[6a])(CCS)	C(CC[6a]S)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(SC[6a])(CCS)	120.0260	0.000	1	120.0260	0.000	1	120.0260	0.000	1	118.0655	7.687	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:2:3:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:S-2:C-3:	C(C[6a]C[6a]2)(SC[6a])(CCS)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(SC[6a])(COO)	C(C[6a]C[6a]2)(SC[6a])(CCS)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(SC[6a])(COO)	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	118.0655	7.687	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C-3:S-2:C-3:	C[5a]-3:C-3:	C-3:C-3:H-1:	C(CC[6a]O)(SC[5a])(CCH)	S(C[5a]N[5a]2)(CCC)	C(CC[6a]O)(CCS)(H)	C(CC[6a]O)(SC[5a])(CCH)	S(C[5a]N[5a]2)(CCC)	C(CC[6a]O)(CCS)(H)	121.6000	0.000	1	121.6000	0.000	1	121.6000	0.000	1	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C-3:S-2:C-3:	C[5a]-3:C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(SC[5a])(CCH)	S(C[5a]N[5a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	C(CC[6a]O)(SC[5a])(CCH)	S(C[5a]N[5a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	117.5360	0.000	1	117.5360	0.000	1	117.5360	0.000	1	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	C-3:N-3:H-1:	C(CC[6a]O)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(NCC)(H)	C(CC[6a]O)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(NCC)(H)	127.4670	0.000	1	127.4670	0.000	1	127.4670	0.000	1	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(H)	C(CC[6a]H)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(H)	118.9720	0.000	1	118.9720	0.000	1	118.9720	0.000	1	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	C(CC[6a]O)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	117.9870	0.000	1	117.9870	0.000	1	118.9015	1.673	2	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(SC[6a])(CHS)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	C(CC[6a]O)(SC[6a])(CHS)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	119.8160	0.000	1	119.8160	0.000	1	118.9015	1.673	2	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	N[5]-3:C-3:O-1:	C(CN[5]O)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CCC)	C(N[5]C[5]2)(CCS)(O)	C(CN[5]O)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CCC)	C(N[5]C[5]2)(CCS)(O)	115.9060	0.000	1	115.9060	0.000	1	115.9060	0.000	1	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]O)(CC[6a]S)(H)	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]O)(CC[6a]S)(H)	119.9470	0.000	1	119.9470	0.000	1	118.9155	2.128	2	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CCH)(H)	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CCH)(H)	117.8840	0.000	1	117.8840	0.000	1	118.9155	2.128	2	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:C-3:I-1:	C(C[6a]C[6a]2)(SC[6a])(CCI)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CCH)(I)	C(C[6a]C[6a]2)(SC[6a])(CCI)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CCH)(I)	118.5000	0.000	1	118.5000	0.000	1	118.5000	0.000	1	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:P-3:H-1:	C(C[6a]C[6a]2)(SC[6a])(CHP)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(PC[6]2)(H)	C(C[6a]C[6a]2)(SC[6a])(CHP)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(PC[6]2)(H)	118.6370	0.000	1	118.6370	0.000	1	118.6370	0.000	1	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:1:	S-3:S-2:C-3:	C[6a]-3:C-3:	N-3:C-3:H-1:	C(SC[6a]Re)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	C(NReC)(CSS)(H)	C(SC[6a]Re)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	C(NReC)(CSS)(H)	121.3812	2.504	6	121.3812	6.270	6	121.3812	6.270	6	120.1494	8.581	17	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:2:	C-3:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(OC)	C(CC[6a]O)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(OC)	121.6865	1.030	2	121.6865	1.061	2	121.6865	1.061	2	121.6865	1.061	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:3:	C-3:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(NCH)	C(CC[6a]N)(SC[6a])(COO)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(NCH)	122.7600	4.880	2	122.7600	23.819	2	122.7600	23.819	2	119.4693	13.959	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:3:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CCC)(COO)	C(C[6a]C[6a]2)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CCC)(COO)	118.7450	0.444	2	118.7450	0.197	2	118.8727	0.147	3	119.4693	13.959	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:3:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:C-3:C-3:	C(C[6a]C[6a]2)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CCN)(COO)	C(C[6a]C[6a]2)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CCN)(COO)	119.1280	0.000	1	119.1280	0.000	1	118.8727	0.147	3	119.4693	13.959	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:3:3:	N[6]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:C-3:N-3:	C(N[6]C[6]2)(SC[6a])(CCN)	S(C[6a]C[6a]2)(CN[6]C)	C(CN[6]S)(CClC)(NOO)	C(N[6]C[6]2)(SC[6a])(CCN)	S(C[6a]C[6a]2)(CN[6]C)	C(CN[6]S)(CClC)(NOO)	114.6780	0.000	1	114.6780	0.000	1	114.6780	0.000	1	119.4693	13.959	6	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:4:1:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CF3)(H)	C(C[6a]C[6a]2)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CF3)(H)	120.5310	0.000	1	120.5310	0.000	1	120.5310	0.000	1	120.5310	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:4:2:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:C-4:C-2:	C(C[6a]C[6a]2)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CH3)(CN)	C(C[6a]C[6a]2)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(CH3)(CN)	118.3500	0.782	2	118.3500	0.612	2	118.3500	0.612	2	118.9340	1.329	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	3:4:2:	C[6a]-3:S-2:C-3:	C[6a]-3:C-3:	C-3:Si-4:C-2:	C(C[6a]C[6a]2)(SC[6a])(CSiC)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(SiC3)(CN)	C(C[6a]C[6a]2)(SC[6a])(CSiC)	S(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]S)(SiC3)(CN)	120.1020	0.000	1	120.1020	0.000	1	120.1020	0.000	1	118.9340	1.329	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	4:3:1:	C-3:S-2:C-3:	C[6a]-3:C-3:	C-4:C-3:H-1:	C(CN[5]O)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CCC)	C(CCHH)(CCS)(H)	C(CN[5]O)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CCC)	C(CCHH)(CCS)(H)	124.1180	0.000	1	124.1180	0.000	1	124.1180	0.000	1	124.1180	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:3:	3:3:	4:3:3:	C-3:S-2:C-3:	C[6a]-3:C-3:	C-4:C-3:C-3:	C(CC[6a]H)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CCC)	C(CF3)(CCS)(CHH)	C(CC[6a]H)(SC[6a])(CCC)	S(C[6a]C[6a]2)(CCC)	C(CF3)(CCS)(CHH)	114.9320	0.000	1	114.9320	0.000	1	114.9320	0.000	1	114.9320	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:4:	3:3:	3:3:1:	C-3:S-2:C-4:	C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(SC[5a])(CCHH)	S(C[5a]C[5a]S[5a])(CCC)	C(C[6a]C[6a]2)(CCS)(H)	C(CC[6a]H)(SC[5a])(CCHH)	S(C[5a]C[5a]S[5a])(CCC)	C(C[6a]C[6a]2)(CCS)(H)	116.9570	0.000	1	116.9570	0.000	1	116.9570	0.000	1	118.9615	8.036	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:2:4:	3:3:	3:3:1:	C-3:S-2:C-4:	C[6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(SC[6a])(CHHN)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(H)	C(CC[6a]H)(SC[6a])(CHHN)	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(H)	120.9660	0.000	1	120.9660	0.000	1	120.9660	0.000	1	118.9615	8.036	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:1:	3:3:1:	C-3:C-3:S-2:	C-3:H-1:	C-3:C-3:H-1:	C(CCH)2(SH)	S(CCC)(H)	C(CC[5]H)(CCS)(H)	C(CCH)2(SH)	S(CCC)(H)	C(CC[5]H)(CCS)(H)	116.1227	2.373	4	116.1227	5.630	4	116.1227	5.630	4	117.3852	12.191	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:1:	3:3:1:	C-3:N-3:S-2:	C-3:I-1:	C-3:N-3:S-1:	C(CNS)(NCC)(SI)	S(CCN)(I)	C(CNS)(NCC)(S)	C(CNS)(NCC)(SI)	S(CCN)(I)	C(CNS)(NCC)(S)	122.4350	0.000	1	122.4350	0.000	1	122.4350	0.000	1	117.3852	12.191	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:1:	3:3:2:	N-3:C-3:S-2:	C-3:H-1:	C-3:C-3:C-2:	C(NC[6a]H)(CCC)(SH)	S(CCN)(H)	C(CNS)(COO)(CN)	C(NC[6a]H)(CCC)(SH)	S(CCN)(H)	C(CNS)(COO)(CN)	122.4630	0.000	1	122.4630	0.000	1	122.4630	0.000	1	122.4630	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	2:4:3:	C-3:C-3:S-2:	C-3:S-2:	N-2:C-4:C-3:	C(CCN)2(SS)	S(CCC)(SS)	C(NC[6a])(CH3)(CCS)	C(CCN)2(SS)	S(CCC)(SS)	C(NC[6a])(CH3)(CCS)	117.7245	0.851	2	117.7245	0.724	2	117.7245	0.724	2	117.7245	0.724	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	3:2:1:	C[5a]-3:C-3:S-2:	C-3:S-2:	C-3:N-2:Cl-1:	C(C[5a]C[5a]2)(CClN)(SS)	S(CC[5a]C)(SN)	C(CC[5a]S)(NC[5])(Cl)	C(C[5a]C[5a]2)(CClN)(SS)	S(CC[5a]C)(SN)	C(CC[5a]S)(NC[5])(Cl)	120.1105	1.414	2	120.1105	1.998	2	120.1105	1.998	2	116.4130	19.108	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	3:2:1:	C[6a]-3:C-3:S-2:	C-3:C-2:	C-3:S-2:H-1:	C(C[6a]C[6a]2)(CHS)(SC)	S(CC[6a]C)(CN)	C(CC[6a]S)(SC[6a])(H)	C(C[6a]C[6a]2)(CHS)(SC)	S(CC[6a]C)(CN)	C(CC[6a]S)(SC[6a])(H)	112.7155	0.800	2	112.7155	0.640	2	112.7155	0.640	2	116.4130	19.108	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	3:3:1:	C-3:C-3:S-2:	C-3:C-2:	C-3:N-3:H-1:	C(CC[6a]O)(CHN)(SC)	S(CCC)(CN)	C(CCS)(NHH)(H)	C(CC[6a]O)(CHN)(SC)	S(CCC)(CN)	C(CCS)(NHH)(H)	117.5920	0.000	1	117.5920	0.000	1	117.5920	0.000	1	118.5296	1.728	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	3:3:1:	C-3:C-3:S-2:	C-3:C-2:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CHN)(SC)	S(CCC)(CN)	C(C[6a]C[6a]2)(CCS)(O)	C(CC[6a]O)(CHN)(SC)	S(CCC)(CN)	C(C[6a]C[6a]2)(CCS)(O)	117.0330	0.000	1	117.0330	0.000	1	117.0330	0.000	1	118.5296	1.728	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	3:3:1:	C[5]-3:C-3:S-2:	C-3:C-2:	C[6a]-3:C-3:O-1:	C(C[5]S[5]2)(CC[6a]O)(SC)	S(CC[5]C)(CN)	C(C[6a]C[6a]2)(CC[5]S)(O)	C(C[5]S[5]2)(CC[6a]O)(SC)	S(CC[5]C)(CN)	C(C[6a]C[6a]2)(CC[5]S)(O)	120.1520	0.000	1	120.1520	0.000	1	120.1520	0.000	1	118.5296	1.728	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	3:3:1:	C[6a]-3:C-3:S-2:	C-3:C-2:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CN)	C(CC[6a]O)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CN)	C(CC[6a]O)(CC[6a]S)(H)	118.2900	0.000	1	118.2900	0.000	1	118.2900	0.000	1	118.5296	1.728	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	3:3:1:	C[6a]-3:C-3:S-2:	C-3:C-2:	C-3:N-3:H-1:	C(C[6a]C[6a]2)(CHN)(SC)	S(CC[6a]C)(CN)	C(CC[6a]S)(NOO)(H)	C(C[6a]C[6a]2)(CHN)(SC)	S(CC[6a]C)(CN)	C(CC[6a]S)(NOO)(H)	119.5810	0.000	1	119.5810	0.000	1	119.5810	0.000	1	118.5296	1.728	5	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:2:	4:3:3:	C-3:C-3:S-2:	C-3:S-2:	C-4:C-3:N-3:	C(CCN)2(SS)	S(CCC)(SS)	C(CH3)(CCS)(NCH)	C(CCN)2(SS)	S(CCC)(SS)	C(CH3)(CCS)(NCH)	118.5750	0.611	2	118.5750	0.373	2	118.5750	0.373	2	118.5750	0.373	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:2:1:	C-3:C-3:S-2:	C-3:C-3:	C-3:O-2:O-1:	C(CCH)(COO)(SC)	S(CC[6a]C)(CCC)	C(CCS)(OC)(O)	C(CCH)(COO)(SC)	S(CC[6a]C)(CCC)	C(CCS)(OC)(O)	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	118.4770	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	B[5]-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(B[5]O[5]2)(CC[6a]H)(SC[6a])	S(C[6a]C[6a]2)(CB[5]C)	C(C[6a]C[6a]2)(CB[5]S)(H)	C(B[5]O[5]2)(CC[6a]H)(SC[6a])	S(C[6a]C[6a]2)(CB[5]C)	C(C[6a]C[6a]2)(CB[5]S)(H)	121.9660	0.000	1	121.9660	0.000	1	121.9660	0.000	1	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C-3:C-3:S-2:	C-3:C-3:	C-3:C-3:H-1:	C(CCH)(COO)(SC)	S(CC[6a]C)(CCC)	C(CCS)(COO)(H)	C(CCH)(COO)(SC)	S(CC[6a]C)(CCC)	C(CCS)(COO)(H)	123.3540	0.000	1	123.3540	0.000	1	123.3540	0.000	1	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C-3:C-3:S-2:	C-3:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[6a]O)(SC)	S(CCC)2	C(C[6a]C[6a]2)(CCS)(H)	C(CC[6a]H)(CC[6a]O)(SC)	S(CCC)2	C(C[6a]C[6a]2)(CCS)(H)	125.0153	4.988	6	125.0153	24.881	6	125.0153	24.881	6	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C-3:C-3:S-2:	C-3:C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]H)(CC[6a]O)(SC)	S(CCC)2	C(C[6a]C[6a]2)(CCS)(O)	C(CC[6a]H)(CC[6a]O)(SC)	S(CCC)2	C(C[6a]C[6a]2)(CCS)(O)	116.1772	5.731	6	116.1772	32.850	6	116.1772	32.850	6	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CN[6]C)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	C(CC[6a]O)(CN[6]C)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	109.1870	0.000	1	109.1870	0.000	1	109.1870	0.000	1	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C-3:C-3:S-2:	C[6a]-3:C-3:	N[5]-3:C-3:O-1:	C(CC[6a]C)(CN[5]O)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C(N[5]C[5]2)(CCS)(O)	C(CC[6a]C)(CN[5]O)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C(N[5]C[5]2)(CCS)(O)	114.5410	0.000	1	114.5410	0.000	1	114.5410	0.000	1	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C[5]-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	S(C[6a]C[6a]2)(CC[5]C)	C(C[6a]C[6a]2)(CC[5]S)(O)	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	S(C[6a]C[6a]2)(CC[5]C)	C(C[6a]C[6a]2)(CC[5]S)(O)	121.7910	0.000	1	121.7910	0.000	1	121.7910	0.000	1	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C[6]-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(SC[6a])	S(C[6a]N[6a]2)(CC[6]C)	C(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2)(CC[6a]H)(SC[6a])	S(C[6a]N[6a]2)(CC[6]C)	C(C[6a]C[6a]2)(CC[6]S)(H)	120.2040	0.000	1	120.2040	0.000	1	120.2040	0.000	1	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C[6a]-3:C-3:S-2:	C-3:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C[5])(CC[6a]C)	C(CC[6a]S)(CC[5]H)(H)	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C[5])(CC[6a]C)	C(CC[6a]S)(CC[5]H)(H)	123.6770	0.000	1	123.6770	0.000	1	123.6770	0.000	1	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C[6a]-3:C-3:S-2:	C[6a]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]H)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	C(C[6a]C[6a]2)(CC[5a]H)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[5a]N[5a]S[5a])(CC[6a]S)(H)	119.1110	0.000	1	119.1110	0.000	1	119.1110	0.000	1	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:1:	C[6a]-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]H)(SC[6a])	S(C[6a]N[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CC[6a]H)(SC[6a])	S(C[6a]N[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(H)	119.7933	0.497	3	119.7933	0.247	3	119.7933	0.247	3	120.0159	32.149	23	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:2:	C[5]-3:C-3:S-2:	C[5a]-3:C-3:	C[5]-3:C-3:S-2:	C(C[5]S[5]2)(CC[5]S)(SC[5a])	S(C[5a]C[5a]2)(CC[5]C)	C(C[5]S[5]2)(CC[5]S)(SC[5a])	C(C[5]S[5]2)(CC[5]S)(SC[5a])	S(C[5a]C[5a]2)(CC[5]C)	C(C[5]S[5]2)(CC[5]S)(SC[5a])	122.6750	0.557	2	122.6750	0.310	2	122.6750	0.310	2	120.2177	18.271	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:2:	C[6a]-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:C-2:	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(CN)	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(CN)	115.3030	0.000	1	115.3030	0.000	1	115.3030	0.000	1	120.2177	18.271	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:3:	C-3:C-3:S-2:	C[6a]-3:C-3:	N[6]-3:C-3:C-3:	C(CC[6a]O)(CN[6]C)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C(N[6]C[6]2)(CCS)(COO)	C(CC[6a]O)(CN[6]C)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C(N[6]C[6]2)(CCS)(COO)	130.2390	0.000	1	130.2390	0.000	1	130.2390	0.000	1	121.6245	34.225	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:3:	C-3:C[6a]-3:S-2:	C-3:C-3:	N[5a]-3:C[6a]-3:C-3:	C(CC[6a]N[5a])(C[6a]C[6a]2)(SC)	S(CC[6a]C)(CCC)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]S)	C(CC[6a]N[5a])(C[6a]C[6a]2)(SC)	S(CC[6a]C)(CCC)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]S)	119.1060	0.000	1	119.1060	0.000	1	119.1060	0.000	1	121.6245	34.225	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:3:	C[6a]-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]S)	C(C[6a]C[6a]2)(CC[6a]2)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]S)	118.5765	1.882	2	118.5765	3.540	2	118.5765	3.540	2	121.6245	34.225	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:4:	C[6a]-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(CCHH)	118.7180	0.000	1	118.7180	0.000	1	119.2917	1.650	3	119.2917	1.650	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:3:4:	C[6a]-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	C(C[6a]C[6a]2)(CC[6a]C)(SC[6a])	S(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]S)(CHHO)	119.5785	1.675	2	119.5785	2.806	2	119.2917	1.650	3	119.2917	1.650	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	3:4:3:	C-3:C-3:S-2:	C[6a]-3:C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CN[5]O)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CH3)(CCS)	C(CC[6a]C)(CN[5]O)(SC[6a])	S(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CH3)(CCS)	123.9880	0.000	1	123.9880	0.000	1	123.9880	0.000	1	123.9880	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	4:3:1:	C-3:C-3:S-2:	C-3:C-3:	C-4:C-3:O-1:	C(CCO)2(SC)	S(CCC)(CNS)	C(CH3)(CCS)(O)	C(CCO)2(SC)	S(CCC)(CNS)	C(CH3)(CCS)(O)	119.8510	0.000	2	119.8510	0.000	2	119.8510	0.000	2	119.8510	0.000	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:3:	4:3:2:	C-3:C-3:S-2:	C-3:C-3:	C-4:C-3:O-2:	C(CCO)2(SC)	S(CCC)(CNS)	C(CH3)(CCS)(OH)	C(CCO)2(SC)	S(CCC)(CNS)	C(CH3)(CCS)(OH)	119.5130	0.000	2	119.5130	0.000	2	119.5130	0.000	2	119.5130	0.000	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:2:1:	C[5a]-3:C-3:S-2:	C-3:C-4:	C-3:C-2:H-1:	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(CC[5a]S)(CC)(H)	C(C[5a]C[5a,6]S[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(CC[5a]S)(CC)(H)	119.3680	0.000	1	119.3680	0.000	1	119.2513	0.132	6	119.1334	0.207	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:2:1:	C[5a]-3:C-3:S-2:	C-3:C-4:	C-3:C-2:H-1:	C(C[5a]C[5a]S[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(CC[5a]S)(CC)(H)	C(C[5a]C[5a]S[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(CC[5a]S)(CC)(H)	119.2280	0.401	5	119.2280	0.161	5	119.2513	0.132	6	119.1334	0.207	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:2:1:	C[6a]-3:C-3:S-2:	C-3:C-4:	C-3:C-2:H-1:	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CH3)	C(CC[6a]S)(CC)(H)	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CH3)	C(CC[6a]S)(CC)(H)	118.4260	0.000	1	118.4260	0.000	1	118.4260	0.000	1	119.1334	0.207	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:1:	C[5a]-3:C-3:S-2:	C-3:C-4:	C-3:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(CC[5a]S)(CCO)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(SC)	S(CC[5a]C)(CH3)	C(CC[5a]S)(CCO)(H)	120.4400	0.000	1	120.4400	0.000	1	120.4400	0.000	1	122.0125	4.703	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:1:	C[6a]-3:C-3:S-2:	C-3:C-4:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CCHH)	C(CC[5a]O)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CCHH)	C(CC[5a]O)(CC[6a]S)(H)	122.6100	0.042	4	122.6100	0.002	4	123.0502	0.467	6	122.0125	4.703	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:1:	C[6a]-3:C-3:S-2:	C-3:C-4:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CCHH)	C(CC[6a]S)(CCO)(H)	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]C)(CCHH)	C(CC[6a]S)(CCO)(H)	123.9305	0.053	2	123.9305	0.003	2	123.0502	0.467	6	122.0125	4.703	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:1:	C[6a]-3:C-3:S-2:	C-3:C-4:	C[6a]-3:C-3:Cl-1:	C(C[6a]C[6a]2)(CC[6a]Cl)(SC)	S(CC[6a]C)(CFFP)	C(C[6a]C[6a]2)(CC[6a]S)(Cl)	C(C[6a]C[6a]2)(CC[6a]Cl)(SC)	S(CC[6a]C)(CFFP)	C(C[6a]C[6a]2)(CC[6a]S)(Cl)	117.3590	0.000	1	117.3590	0.000	1	117.3590	0.000	1	122.0125	4.703	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:2:	C[5a]-3:C-3:S-2:	C-3:C-4:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	S(CC[5a]C)(CH3)	C(C[6a]C[6a]2)(CC[5a]S)(CN)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(SC)	S(CC[5a]C)(CH3)	C(C[6a]C[6a]2)(CC[5a]S)(CN)	116.8120	0.000	1	116.8120	0.000	1	117.5815	1.184	2	118.5087	1.444	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:2:	C[5a]-3:C-3:S-2:	C-3:C-4:	C[6a]-3:C-3:C-2:	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	S(CC[5a]C)(CH3)	C(C[6a]C[6a]2)(CC[5a]S)(CN)	C(C[5a]C[5a]S[5a])(CC[6a]C)(SC)	S(CC[5a]C)(CH3)	C(C[6a]C[6a]2)(CC[5a]S)(CN)	118.3510	0.000	1	118.3510	0.000	1	117.5815	1.184	2	118.5087	1.444	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:2:	C[6a]-3:C-3:S-2:	C-3:C-4:	C[6a]-3:C-3:C-2:	C(C[6a]C[6a]2)(CC[6a]C)(SC)	S(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]S)(CN)	C(C[6a]C[6a]2)(CC[6a]C)(SC)	S(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]S)(CN)	118.7510	1.257	4	118.7510	1.581	4	118.7510	1.581	4	118.5087	1.444	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:2:	C[6a]-3:C-3:S-2:	C-3:C-4:	C[6a]-3:C-3:S-2:	C(C[6a]C[6a]2)(CC[6a]S)(SC)	S(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]S)(SC)	C(C[6a]C[6a]2)(CC[6a]S)(SC)	S(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CC[6a]S)(SC)	119.3940	0.000	1	119.3940	0.000	1	119.3940	0.000	1	118.5087	1.444	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:3:	C[6a]-3:C-3:S-2:	C-3:C-4:	N[5]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]N[5])(SC)	S(CC[6a]C)(CCHH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]S)	C(C[6a]C[6a]2)(CC[6a]N[5])(SC)	S(CC[6a]C)(CCHH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]S)	118.5570	0.000	1	118.5570	0.000	1	118.5570	0.000	1	117.3478	18.179	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	3:3:3:	N[6]-3:C-3:S-2:	C-3:C-4:	C-3:C-3:N-3:	C(N[6]C[6]2)(CCN)(SC)	S(CN[6]C)(CCHH)	C(CN[6]S)(CClC)(NOO)	C(N[6]C[6]2)(CCN)(SC)	S(CN[6]C)(CCHH)	C(CN[6]S)(CClC)(NOO)	116.9447	5.128	3	116.9447	26.293	3	116.9447	26.293	3	117.3478	18.179	4	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	4:3:1:	C[6a]-3:C-3:S-2:	C-3:C-4:	P-4:C-3:H-1:	C(C[6a]C[6a]2)(CHP)(SC)	S(CC[6a]C)(CCHH)	C(PC[6a]CO)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CHP)(SC)	S(CC[6a]C)(CCHH)	C(PC[6a]CO)(CC[6a]S)(H)	117.9580	0.184	2	117.9580	0.034	2	117.9580	0.034	2	120.1283	14.148	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	3:4:	4:3:1:	C[6a]-3:C-3:S-2:	C-3:C-4:	S-4:C-3:H-1:	C(C[6a]C[6a]2)(CHS)(SC)	S(CC[6a]C)(CFFH)	C(SC[6a]OO)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CHS)(SC)	S(CC[6a]C)(CFFH)	C(SC[6a]OO)(CC[6a]S)(H)	124.4690	0.000	1	124.4690	0.000	1	124.4690	0.000	1	120.1283	14.148	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	2:3:1:	C-3:C-3:S-2:	C-4:C-3:	O-2:C-3:O-1:	C(CCH)(COO)(SC)	S(CCHH)(CCC)	C(OC[6])(CCS)(O)	C(CCH)(COO)(SC)	S(CCHH)(CCC)	C(OC[6])(CCS)(O)	121.4150	0.000	1	121.4150	0.000	1	121.4150	0.000	1	121.4150	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:1:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:Cl-1:Cl-1:	C(CCl2)(CCN)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(Cl)2	C(CCl2)(CCN)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(Cl)2	120.3200	0.000	1	120.3200	0.000	1	120.3200	0.000	1	120.2110	0.024	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:1:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(CC[5a]O)(CHH)(SC)	S(CF3)(CCC)	C(CCS)(H)2	C(CC[5a]O)(CHH)(SC)	S(CF3)(CCC)	C(CCS)(H)2	120.1020	0.000	1	120.1020	0.000	1	120.1020	0.000	1	120.2110	0.024	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:2:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-2:H-1:	C(CCH)(CCS)(SC)	S(CH3)(CCC)	C(CCS)(CC)(H)	C(CCH)(CCS)(SC)	S(CH3)(CCC)	C(CCS)(CC)(H)	119.4330	0.409	2	119.4330	0.167	2	119.4330	0.167	2	114.8601	20.721	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:2:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:O-2:O-1:	C(CCH)(COO)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(OC)(O)	C(CCH)(COO)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(OC)(O)	118.3980	0.000	1	118.3980	0.000	1	113.3358	17.824	6	114.8601	20.721	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:2:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:O-2:O-1:	C(CCN)(COO)(SC)	S(CCHH)(CCC)	C(CCS)(OC)(O)	C(CCN)(COO)(SC)	S(CCHH)(CCC)	C(CCS)(OC)(O)	108.1970	0.000	1	108.1970	0.000	1	113.3358	17.824	6	114.8601	20.721	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:2:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:O-2:O-1:	C(CC[5]C)(COO)(SC)	S(CC[5]HH)(CCC)	C(CCS)(OC)(O)	C(CC[5]C)(COO)(SC)	S(CC[5]HH)(CCC)	C(CCS)(OC)(O)	108.3530	0.000	1	108.3530	0.000	1	113.3358	17.824	6	114.8601	20.721	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:2:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:O-2:O-1:	C(CC[6a]N)(COO)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(OC)(O)	C(CC[6a]N)(COO)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(OC)(O)	115.0223	1.364	3	115.0223	1.862	3	113.3358	17.824	6	114.8601	20.721	8	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:2:2:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-2:C-2:	C(CCC)2(SC)	S(CCHH)(CCC)	C(CCS)(CN)2	C(CCC)2(SC)	S(CCHH)(CCC)	C(CCS)(CN)2	117.3185	3.031	6	117.3185	9.189	6	117.8570	14.370	10	117.8570	14.370	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:2:2:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-2:C-2:	C(CCC)2(SC)	S(CH3)(CCC)	C(CCS)(CN)2	C(CCC)2(SC)	S(CH3)(CCC)	C(CCS)(CN)2	118.6647	5.133	4	118.6647	26.347	4	117.8570	14.370	10	117.8570	14.370	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(SC)	S(CCHH)(CCC)	C(CCH)(CCS)(H)	C(CCH)(CCO)(SC)	S(CCHH)(CCC)	C(CCH)(CCS)(H)	122.9630	0.195	2	122.9630	0.038	2	124.5707	1.084	11	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CCH)(COO)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(COO)(H)	C(CCH)(COO)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(COO)(H)	124.2910	0.000	1	124.2910	0.000	1	124.5707	1.084	11	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CC[5a]O)(CCH)(SC)	S(CH3)(CCC)	C(CC[5a]O)(CCS)(H)	C(CC[5a]O)(CCH)(SC)	S(CH3)(CCC)	C(CC[5a]O)(CCS)(H)	124.5535	0.087	2	124.5535	0.008	2	124.5707	1.084	11	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CC[6a]O)(CCH)(SC)	S(CH3)(CCC)	C(CC[5a]O)(CCS)(H)	C(CC[6a]O)(CCH)(SC)	S(CH3)(CCC)	C(CC[5a]O)(CCS)(H)	124.9810	0.000	1	124.9810	0.000	1	124.5707	1.084	11	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(CC[6a]O)(CCH)(SC)	S(CH3)(CCC)	C(CC[6a]O)(CCS)(H)	C(CC[6a]O)(CCH)(SC)	S(CH3)(CCC)	C(CC[6a]O)(CCS)(H)	125.1946	0.926	5	125.1946	0.857	5	124.5707	1.084	11	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:O-1:	C(CCH)(CCO)(SC)	S(CCHH)(CCC)	C(CCS)2(O)	C(CCH)(CCO)(SC)	S(CCHH)(CCC)	C(CCS)2(O)	108.9295	0.424	2	108.9295	0.179	2	108.9295	0.179	2	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:N-3:O-1:	C(CC[3]O)(CNO)(SC)	S(CH3)(CCC)	C(CCS)(NCH)(O)	C(CC[3]O)(CNO)(SC)	S(CH3)(CCC)	C(CCS)(NCH)(O)	117.6340	0.000	1	117.6340	0.000	1	117.0865	0.600	2	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-3:N-3:O-1:	C(CC[6a]O)(CNO)(SC)	S(CH3)(CCC)	C(CCS)(NCH)(O)	C(CC[6a]O)(CNO)(SC)	S(CH3)(CCC)	C(CCS)(NCH)(O)	116.5390	0.000	1	116.5390	0.000	1	117.0865	0.600	2	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(CCH)(SC)	S(CH3)(CCC)	C(C[5a]C[5a]S[5a])(CCS)(O)	C(CC[5a]O)(CCH)(SC)	S(CH3)(CCC)	C(C[5a]C[5a]S[5a])(CCS)(O)	117.9150	0.860	2	117.9150	0.739	2	117.0110	2.821	3	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(CHH)(SC)	S(CF3)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	C(CC[5a]O)(CHH)(SC)	S(CF3)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	115.2030	0.000	1	115.2030	0.000	1	117.0110	2.821	3	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:C-3:S-2:	C-4:C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCH)(SC)	S(CH3)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	C(CC[6a]O)(CCH)(SC)	S(CH3)(CCC)	C(C[6a]C[6a]2)(CCS)(O)	115.2517	4.134	6	115.2517	17.089	6	115.2517	17.089	6	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C-3:N-3:S-2:	C-4:C-3:	C-3:N-3:H-1:	C(CHN)(NCH)(SC)	S(CH3)(CCN)	C(CNS)(NOO)(H)	C(CHN)(NCH)(SC)	S(CH3)(CCN)	C(CNS)(NOO)(H)	119.8330	0.000	1	119.8330	0.000	1	119.8330	0.000	1	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	C[6a]-3:C-3:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]HH)(CC[6a]C)	C(CC[6a]S)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(SC)	S(CC[6a]HH)(CC[6a]C)	C(CC[6a]S)(CCH)(H)	119.6590	0.000	1	119.6590	0.000	1	119.6590	0.000	1	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	N-3:C-3:S-2:	C-4:C-3:	S-3:C-3:H-1:	C(NReC)(CHS)(SC)	S(CC3)(CCN)	C(SReC)(CNS)(H)	C(NReC)(CHS)(SC)	S(CC3)(CCN)	C(SReC)(CNS)(H)	119.8140	0.000	1	119.8140	0.000	1	119.8140	0.000	1	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	S-3:C-3:S-2:	C-4:C-3:	N-3:C-3:H-1:	C(SReC)(CHN)(SC)	S(CCCH)(CCS)	C(NReC)(CSS)(H)	C(SReC)(CHN)(SC)	S(CCCH)(CCS)	C(NReC)(CSS)(H)	121.2650	0.000	1	121.2650	0.000	1	121.1695	0.018	2	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:1:	S-3:C-3:S-2:	C-4:C-3:	N-3:C-3:H-1:	C(SReC)(CHN)(SC)	S(CCHH)(CCS)	C(NReC)(CSS)(H)	C(SReC)(CHN)(SC)	S(CCHH)(CCS)	C(NReC)(CSS)(H)	121.0740	0.000	1	121.0740	0.000	1	121.1695	0.018	2	119.5344	26.905	29	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:2:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:S-2:	C(CCH)(CCS)(SC)	S(CH3)(CCC)	C(CCH)(CCS)(SC)	C(CCH)(CCS)(SC)	S(CH3)(CCC)	C(CCH)(CCS)(SC)	120.3250	0.167	2	120.3250	0.028	2	120.3250	0.028	2	122.9623	8.051	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:2:	C-3:C-3:S-2:	C-4:C-3:	C[6a]-3:C-3:O-2:	C(CC[6a]O)(CNO)(SC)	S(CH3)(CCC)	C(C[6a]C[6a]2)(CCS)(OC)	C(CC[6a]O)(CNO)(SC)	S(CH3)(CCC)	C(C[6a]C[6a]2)(CCS)(OC)	124.1380	0.000	1	124.1380	0.000	1	124.1380	0.000	1	122.9623	8.051	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:2:	C-3:N-3:S-2:	C-4:C-3:	C-3:C-3:C-2:	C(CCC)(NCH)(SC)	S(CH3)(CCN)	C(CNO)(CNS)(CN)	C(CCC)(NCH)(SC)	S(CH3)(CCN)	C(CNO)(CNS)(CN)	124.3510	0.000	1	124.3510	0.000	1	123.1310	2.977	2	122.9623	8.051	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:2:	C-3:N-3:S-2:	C-4:C-3:	C-3:C-3:C-2:	C(CCC)(NHS)(SC)	S(CH3)(CCN)	C(CNO)(CNS)(CN)	C(CCC)(NHS)(SC)	S(CH3)(CCN)	C(CNO)(CNS)(CN)	121.9110	0.000	1	121.9110	0.000	1	123.1310	2.977	2	122.9623	8.051	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:2:	C-3:S-3:S-2:	C-4:C-3:	C-3:C-3:C-2:	C(CCC)(SCO)(SC)	S(CH3)(CCS)	C(COO)(CSS)(CN)	C(CCC)(SCO)(SC)	S(CH3)(CCS)	C(COO)(CSS)(CN)	129.4790	0.000	1	129.4790	0.000	1	129.4790	0.000	1	122.9623	8.051	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:2:	N-3:C-3:S-2:	C-4:C-3:	C-3:C-3:C-2:	C(NC[6a]H)(CCC)(SC)	S(CH3)(CCN)	C(CC[6a]O)(CNS)(CN)	C(NC[6a]H)(CCC)(SC)	S(CH3)(CCN)	C(CC[6a]O)(CNS)(CN)	123.9700	0.000	1	123.9700	0.000	1	123.9700	0.000	1	122.9623	8.051	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:2:	N-3:C-3:S-2:	C-4:C-3:	N-3:C-3:S-2:	C(NFeO)(CNS)(SC)	S(CH3)(CCN)	C(NFeO)(CNS)(SC)	C(NFeO)(CNS)(SC)	S(CH3)(CCN)	C(NFeO)(CNS)(SC)	120.1070	0.000	1	120.1070	0.000	1	121.7080	2.950	3	122.9623	8.051	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:2:	N-3:C-3:S-2:	C-4:C-3:	N-3:C-3:S-2:	C(NNiO)(CNS)(SC)	S(CCHH)(CCN)	C(NNiO)(CNS)(SC)	C(NNiO)(CNS)(SC)	S(CCHH)(CCN)	C(NNiO)(CNS)(SC)	122.5085	1.433	2	122.5085	2.054	2	121.7080	2.950	3	122.9623	8.051	10	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:3:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:N-3:	C(CCN)(COO)(SC)	S(CCHH)(CCC)	C(CCS)(COO)(NCN)	C(CCN)(COO)(SC)	S(CCHH)(CCC)	C(CCS)(COO)(NCN)	128.9280	0.000	1	128.9280	0.000	1	122.9095	72.445	2	122.3916	23.072	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:3:	C-3:C-3:S-2:	C-4:C-3:	C-3:C-3:N-3:	C(CCl2)(CCN)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(CSS)(NOO)	C(CCl2)(CCN)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(CSS)(NOO)	116.8910	0.000	1	116.8910	0.000	1	122.9095	72.445	2	122.3916	23.072	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:3:	C-3:C-3:S-2:	C-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(CCN)(SC)	S(CCHH)(CCC)	C(C[6a]C[6a]2)2(CCS)	C(CC[6a]2)(CCN)(SC)	S(CCHH)(CCC)	C(C[6a]C[6a]2)2(CCS)	118.8660	0.000	1	118.8660	0.000	1	118.8660	0.000	1	122.3916	23.072	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:3:	C-3:C-3:S-2:	C-4:C-3:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(COO)(SC)	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(NC[6a]H)(CCS)	C(CC[6a]N)(COO)(SC)	S(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(NC[6a]H)(CCS)	125.0480	0.956	3	125.0480	0.913	3	125.0480	0.913	3	122.3916	23.072	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	3:3:3:	C-3:N-3:S-2:	C-4:C-3:	N[5a]-3:C-3:C-3:	C(CN[5a]C)(NC[6a]H)(SC)	S(CH3)(CCN)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	C(CN[5a]C)(NC[6a]H)(SC)	S(CH3)(CCN)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	116.9120	0.000	1	116.9120	0.000	1	116.9120	0.000	1	122.3916	23.072	7	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	4:3:1:	C-3:C-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(CCH)(COO)(SC)	S(CCHH)(CCC)	C(CCHH)(CCS)(H)	C(CCH)(COO)(SC)	S(CCHH)(CCC)	C(CCHH)(CCS)(H)	119.9940	0.000	1	119.9940	0.000	1	119.9940	0.000	1	119.9940	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	4:3:2:	C-3:C-3:S-2:	C-4:C-3:	C-4:C-3:N-2:	C(CC[6a]2)(CCN)(SC)	S(CCHH)(CCC)	C(CCHH)(CCS)(NO)	C(CC[6a]2)(CCN)(SC)	S(CCHH)(CCC)	C(CCHH)(CCS)(NO)	116.0410	0.000	1	116.0410	0.000	1	116.0410	0.000	1	117.4283	6.793	14	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	4:3:2:	C-3:C-3:S-2:	C-4:C-3:	C[3]-4:C-3:O-2:	C(CC[3]O)(CNO)(SC)	S(CH3)(CCC)	C(C[3]C[3]2H)(CCS)(OC)	C(CC[3]O)(CNO)(SC)	S(CH3)(CCC)	C(C[3]C[3]2H)(CCS)(OC)	120.4880	0.000	1	120.4880	0.000	1	120.4880	0.000	1	117.4283	6.793	14	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	4:3:2:	C-3:N-3:S-2:	C-4:C-3:	C-4:C-3:C-2:	C(CCC)(NHH)(SC)	S(CCHH)(CCN)	C(CCHH)(CNS)(CN)	C(CCC)(NHH)(SC)	S(CCHH)(CCN)	C(CCHH)(CNS)(CN)	117.9150	0.000	1	117.9150	0.000	1	117.9150	0.000	1	117.4283	6.793	14	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	4:3:2:	C-3:N-3:S-2:	C-4:C-3:	S-4:C-3:C-2:	C(CCS)(NCH)(SC)	S(CH3)(CCN)	C(SC[6a]OO)(CNS)(CN)	C(CCS)(NCH)(SC)	S(CH3)(CCN)	C(SC[6a]OO)(CNS)(CN)	120.5747	1.797	3	120.5747	3.228	3	120.5747	3.228	3	117.4283	6.793	14	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	4:3:2:	N-3:C-3:S-2:	C-4:C-3:	S-4:C-3:C-2:	C(NC[6a]H)(CCS)(SC)	S(CH3)(CCN)	C(SC[6a]OO)(CNS)(CN)	C(NC[6a]H)(CCS)(SC)	S(CH3)(CCN)	C(SC[6a]OO)(CNS)(CN)	115.9785	1.844	8	115.9785	3.402	8	115.9785	3.402	8	117.4283	6.793	14	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:3:2:	4:3:	4:3:3:	C-3:C-3:S-2:	C-4:C-3:	C[5]-4:C-3:C-3:	C(CC[5]C)(COO)(SC)	S(CC[5]HH)(CCC)	C(C[5]C[5]N[5]H)(CCS)(COO)	C(CC[5]C)(COO)(SC)	S(CC[5]HH)(CCC)	C(C[5]C[5]N[5]H)(CCS)(COO)	125.9480	0.000	1	125.9480	0.000	1	125.9480	0.000	1	125.9480	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:S-2:	C-4:C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CCHH)(SC)	S(CH3)(CCC)	C(C[5a]C[5a]N[5a])(CCS)(H)	C(CC[5a]H)(CCHH)(SC)	S(CH3)(CCC)	C(C[5a]C[5a]N[5a])(CCS)(H)	118.8920	0.163	2	118.8920	0.026	2	120.5773	2.511	9	120.3609	2.242	11	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:S-2:	C-4:C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(SC)	S(CCHH)(CCC)	C(C[5a]C[5a]N[5a])(CCS)(H)	C(CC[5a]H)(CH3)(SC)	S(CCHH)(CCC)	C(C[5a]C[5a]N[5a])(CCS)(H)	120.7015	0.021	2	120.7015	0.000	2	120.5773	2.511	9	120.3609	2.242	11	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:S-2:	C-4:C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(SC)	S(CH3)(CCC)	C(C[5a]C[5a]N[5a])(CCS)(H)	C(CC[5a]H)(CH3)(SC)	S(CH3)(CCC)	C(C[5a]C[5a]N[5a])(CCS)(H)	121.2018	1.761	5	121.2018	3.100	5	120.5773	2.511	9	120.3609	2.242	11	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:S-2:	C-4:C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCHH)(SC)	S(CF3)(CCC)	C(C[6a]C[6a]2)(CCS)(H)	C(CC[6a]H)(CCHH)(SC)	S(CF3)(CCC)	C(C[6a]C[6a]2)(CCS)(H)	119.3870	0.107	2	119.3870	0.012	2	119.3870	0.012	2	120.3609	2.242	11	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:2:3:	3:3:	3:3:1:	C[6]-4:S-2:C-3:	C[6a]-3:C-3:	C-3:N-3:H-1:	C(C[6]C[6]N[6]H)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CC[6]C)	C(CC[6]S)(NHS)(H)	C(C[6]C[6]N[6]H)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CC[6]C)	C(CC[6]S)(NHS)(H)	121.8750	0.000	1	121.8750	0.000	1	121.8750	0.000	1	127.2283	21.607	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:2:3:	3:3:	3:3:1:	S-4:S-2:C-3:	C[6a]-3:C-3:	C-3:N-3:H-1:	C(SC[6a]OO)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	C(CSS)(NCC)(H)	C(SC[6a]OO)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	C(CSS)(NCC)(H)	129.9050	0.477	2	129.9050	0.227	2	129.9050	0.227	2	127.2283	21.607	3	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:2:3:	3:3:	4:3:1:	B-4:S-2:C-3:	C[6a]-3:C-3:	C-4:C-3:H-1:	C(BC[6a]2N)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CBC)	C(CC3)(CBS)(H)	C(BC[6a]2N)(SC[6a])(CCH)	S(C[6a]C[6a]2)(CBC)	C(CC3)(CBS)(H)	120.9040	0.000	1	120.9040	0.000	1	116.8955	32.136	2	116.8955	32.136	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:2:3:	3:3:	4:3:1:	B-4:S-2:C-3:	C[6a]-3:C-3:	C-4:C-3:H-1:	C(BC[6a]2N[6])(SC[6a])(CCH)	S(C[6a]C[6a]2)(CBC)	C(CC3)(CBS)(H)	C(BC[6a]2N[6])(SC[6a])(CCH)	S(C[6a]C[6a]2)(CBC)	C(CC3)(CBS)(H)	112.8870	0.000	1	112.8870	0.000	1	116.8955	32.136	2	116.8955	32.136	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:3:2:	3:2:	3:2:2:	P-4:C-3:S-2:	C-3:C-2:	C-3:N-2:S-2:	C(PC[6a]2Mn)(CNS)(SC)	S(CCP)(CN)	C(CPS)(NP)(SS)	C(PC[6a]2Mn)(CNS)(SC)	S(CCP)(CN)	C(CPS)(NP)(SS)	118.9840	0.000	1	118.9840	0.000	1	118.9840	0.000	1	118.9840	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:3:2:	3:2:	4:3:3:	C-4:C-3:S-2:	C-3:S-2:	C-4:C-3:N-3:	C(CH3)(CCN)(SS)	S(CCC)(SC)	C(CH3)(CCS)(NCC)	C(CH3)(CCN)(SS)	S(CCC)(SC)	C(CH3)(CCS)(NCC)	121.5550	0.167	2	121.5550	0.028	2	121.5550	0.028	2	121.5550	0.028	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:3:2:	3:3:	3:3:1:	C[3]-4:C-3:S-2:	C[5a]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	S(C[5a]N[5a]2)(CC[3]C)	C(C[6a]C[6a]2)(CC[3]S)(H)	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	S(C[5a]N[5a]2)(CC[3]C)	C(C[6a]C[6a]2)(CC[3]S)(H)	121.2060	0.000	1	121.2060	0.000	1	121.2060	0.000	1	121.2060	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:3:2:	4:3:	3:2:1:	C-4:C-3:S-2:	C-4:C-3:	C-3:C-2:H-1:	C(CCHH)(CCH)(SC)	S(CH3)(CCC)	C(CCS)(CN)(H)	C(CCHH)(CCH)(SC)	S(CH3)(CCC)	C(CCS)(CN)(H)	124.9580	0.000	1	124.9580	0.000	1	119.2935	5.331	8	119.6926	6.098	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:3:2:	4:3:	3:2:1:	C-4:C-3:S-2:	C-4:C-3:	C-3:C-2:H-1:	C(CH3)(CCH)(SC)	S(CH3)(CCC)	C(CCS)(CC)(H)	C(CH3)(CCH)(SC)	S(CH3)(CCC)	C(CCS)(CC)(H)	118.4843	0.329	7	118.4843	0.108	7	119.2935	5.331	8	119.6926	6.098	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:3:2:	4:3:	3:2:1:	P-4:C-3:S-2:	C-4:C-3:	C-3:O-2:O-1:	C(PC[6a]3)(COO)(SC)	S(CF3)(CCP)	C(CPS)(OC)(O)	C(PC[6a]3)(COO)(SC)	S(CF3)(CCP)	C(CPS)(OC)(O)	122.8850	0.000	1	122.8850	0.000	1	122.8850	0.000	1	119.6926	6.098	9	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:3:2:	4:3:	4:3:2:	C-4:C-3:S-2:	C-4:C-3:	C-4:C-3:C-2:	C(CCHH)(CCC)(SC)	S(CF3)(CCC)	C(CCHH)(CCS)(CN)	C(CCHH)(CCC)(SC)	S(CF3)(CCC)	C(CCHH)(CCS)(CN)	117.5575	0.158	2	117.5575	0.025	2	117.5575	0.025	2	117.5575	0.025	2	120.0509	19.972	565	120.0509	19.972	565
930	909	930	0:SP2_SP2_SP2	C	S	C	4:3:2:	4:3:	4:4:3:	C-4:C-3:S-2:	C-4:C-3:	C-4:C-4:C-3:	C(CC[6]HS)(CCC)(SC)	S(CCHH)(CCC)	C(CH3)2(CCS)	C(CC[6]HS)(CCC)(SC)	S(CCHH)(CCC)	C(CH3)2(CCS)	122.0780	0.000	1	122.0780	0.000	1	122.0780	0.000	1	122.0780	0.000	1	120.0509	19.972	565	120.0509	19.972	565
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:1:	4:3:	3:3:	N-2:S-2:S-1:	C-4:C-3:	C-3:N-3:	C(NN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CSS)(NCH)	C(NN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CSS)(NCH)	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	108.9710	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:1:	4:3:	4:3:	N-2:S-2:S-1:	C-4:C-3:	N-4:C-3:	C(NN)(SC)(S)	S(CC[6]HH)(CNS)	N(NH3)(CSS)	C(NN)(SC)(S)	S(CC[6]HH)(CNS)	N(NH3)(CSS)	116.7220	0.000	1	116.7220	0.000	1	116.7220	0.000	1	116.7220	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:1:	3:1:	N-2:N-2:S-2:	C-3:I-1:	C-3:H-1:	C(NH)2(SI)	S(CNN)(I)	N(CNS)(H)	C(NH)2(SI)	S(CNN)(I)	N(CNS)(H)	119.9360	5.969	2	119.9360	35.634	2	119.9360	35.634	2	119.9360	35.634	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:1:	4:3:	S-2:N-2:S-2:	C-3:H-1:	C-4:C-3:	C(SC[6a])(NC)(SH)	S(CNS)(H)	N(CHHS)(CSS)	C(SC[6a])(NC)(SH)	S(CNS)(H)	N(CHHS)(CSS)	125.1340	0.000	1	125.1340	0.000	1	125.1340	0.000	1	125.1340	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:2:	2:3:	N-2:N-2:S-2:	C-3:S-2:	N-2:C-3:	C(NN)2(SS)	S(CNN)(SC)	N(NC[6a])(CNS)	C(NN)2(SS)	S(CNN)(SC)	N(NC[6a])(CNS)	123.3440	0.919	2	123.3440	0.845	2	123.3440	0.845	2	123.3440	0.845	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:2:	3:2:	N-2:S-2:S-2:	C-3:S-2:	C-3:N-2:	C(NN)(SC)(SS)	S(CNS)(SC)	N(CSS)(NC)	C(NN)(SC)(SS)	S(CNS)(SC)	N(CSS)(NC)	120.1315	0.525	4	120.1315	0.275	4	120.1315	0.275	4	120.1315	0.275	4	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:2:	3:3:	N-2:C-2:S-2:	C-3:S-2:	C[5a]-3:C-3:	C(NC[5a])(CN)(SS)	S(CCN)(SN)	N(C[5a]C[5a]N[5a])(CCS)	C(NC[5a])(CN)(SS)	S(CCN)(SN)	N(C[5a]C[5a]N[5a])(CCS)	128.6180	0.000	1	128.6180	0.000	1	130.9590	10.961	2	127.2498	15.047	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:2:	3:3:	N-2:C-2:S-2:	C-3:S-2:	C[5a]-3:C-3:	C(NC[5a])(CN)(SS)	S(CCN)(SS)	N(C[5a]C[5a]N[5a])(CCS)	C(NC[5a])(CN)(SS)	S(CCN)(SS)	N(C[5a]C[5a]N[5a])(CCS)	133.3000	0.000	1	133.3000	0.000	1	130.9590	10.961	2	127.2498	15.047	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:2:	3:3:	N-2:N-2:S-2:	C-3:S-2:	N-3:C-3:	C(NN)2(SS)	S(CNN)(SC)	N(NC[6a]H)(CNS)	C(NN)2(SS)	S(CNN)(SC)	N(NC[6a]H)(CNS)	124.0505	0.448	2	124.0505	0.200	2	124.0505	0.200	2	127.2498	15.047	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:2:	3:3:	N-2:O-2:S-2:	C-3:S-2:	C-3:C-3:	C(NC)(OC)(SS)	S(CNO)(SC)	N(COO)(COS)	C(NC)(OC)(SS)	S(CNO)(SC)	N(COO)(COS)	126.2300	0.000	1	126.2300	0.000	1	126.2300	0.000	1	127.2498	15.047	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:3:	3:3:	N-2:S-2:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(NC[6a])(SC[6a])2	S(C[6a]C[6a]2)(CNS)	N(C[6a]C[6a]2)(CSS)	C(NC[6a])(SC[6a])2	S(C[6a]C[6a]2)(CNS)	N(C[6a]C[6a]2)(CSS)	121.7545	0.513	2	121.7545	0.263	2	121.7545	0.263	2	121.5487	0.169	4	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:3:	3:3:	S-2:N-2:S-2:	C-3:C-3:	N-3:C-3:	C(SNi)(NN)(SC)	S(CC[6a]H)(CNS)	N(NC[5]Ni)(CSS)	C(SNi)(NN)(SC)	S(CC[6a]H)(CNS)	N(NC[5]Ni)(CSS)	121.3430	0.273	2	121.3430	0.074	2	121.3430	0.074	2	121.5487	0.169	4	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:3:	4:3:	S-2:N-2:S-2:	C[6a]-3:C-3:	C-4:C-3:	C(SC[6a])(NC)(SC)	S(C[6a]C[5a,6a]C[6a])(CNS)	N(CC[5a]HH)(CSS)	C(SC[6a])(NC)(SC)	S(C[6a]C[5a,6a]C[6a])(CNS)	N(CC[5a]HH)(CSS)	128.8505	0.248	2	128.8505	0.062	2	127.8790	2.862	3	127.8790	2.862	3	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	3:3:	4:3:	S-2:N-2:S-2:	C[6a]-3:C-3:	C-4:C-3:	C(SC[6a])(NC)(SH)	S(C[6a]C[6a]2)(CNS)	N(CHHS)(CSS)	C(SC[6a])(NC)(SH)	S(C[6a]C[6a]2)(CNS)	N(CHHS)(CSS)	125.9360	0.000	1	125.9360	0.000	1	127.8790	2.862	3	127.8790	2.862	3	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:2:	N-2:S-2:S-2:	C-4:C-3:	C-3:C-2:	C(NC)(SC)2	S(CH3)(CNS)	N(CSS)(CN)	C(NC)(SC)2	S(CH3)(CNS)	N(CSS)(CN)	120.5326	0.843	8	120.5326	0.711	8	120.5326	0.711	8	120.9640	1.167	20	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:2:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-2:	C(NN)(SC)(SS)	S(CCHH)(CNS)	N(CSS)(NC)	C(NN)(SC)(SS)	S(CCHH)(CNS)	N(CSS)(NC)	121.6110	0.000	1	121.6110	0.000	1	121.2516	1.338	12	120.9640	1.167	20	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:2:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-2:	C(NN)(SC)(SS)	S(CC[6a]HH)(CNS)	N(CSS)(NC)	C(NN)(SC)(SS)	S(CC[6a]HH)(CNS)	N(CSS)(NC)	121.4600	0.449	3	121.4600	0.202	3	121.2516	1.338	12	120.9640	1.167	20	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:2:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-2:	C(NN)(SC)2	S(CCHH)(CNS)	N(CSS)(NC)	C(NN)(SC)2	S(CCHH)(CNS)	N(CSS)(NC)	120.5685	0.187	2	120.5685	0.035	2	121.2516	1.338	12	120.9640	1.167	20	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:2:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-2:	C(NN)(SC)2	S(CC[6a]HH)(CNS)	N(CSS)(NC)	C(NN)(SC)2	S(CC[6a]HH)(CNS)	N(CSS)(NC)	121.5525	1.801	2	121.5525	3.244	2	121.2516	1.338	12	120.9640	1.167	20	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:2:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-2:	C(NN)(SC)2	S(CH3)(CNS)	N(CSS)(NC)	C(NN)(SC)2	S(CH3)(CNS)	N(CSS)(NC)	121.1965	1.793	4	121.1965	3.215	4	121.2516	1.338	12	120.9640	1.167	20	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:O-2:S-2:	C-4:C-3:	C-3:C-3:	C(NC)(OC)(SC)	S(CCHH)(CNO)	N(CC[6a]O)(COS)	C(NC)(OC)(SC)	S(CCHH)(CNO)	N(CC[6a]O)(COS)	128.1215	0.360	2	128.1215	0.130	2	126.8687	4.774	3	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:O-2:S-2:	C-4:C-3:	C-3:C-3:	C(NC)(OC)(SC)	S(CH3)(CNO)	N(CCC)(COS)	C(NC)(OC)(SC)	S(CH3)(CNO)	N(CCC)(COS)	124.3630	0.000	1	124.3630	0.000	1	126.8687	4.774	3	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-3:	C(NN)(SC)(SV)	S(CC[6a]HH)(CNS)	N(CSS)(NCV)	C(NN)(SC)(SV)	S(CC[6a]HH)(CNS)	N(CSS)(NCV)	120.3870	0.000	1	120.3870	0.000	1	121.0716	6.023	38	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-3:	C(NN)(SC)(SV)	S(CH3)(CNS)	N(CSS)(NCV)	C(NN)(SC)(SV)	S(CH3)(CNS)	N(CSS)(NCV)	119.3133	2.496	7	119.3133	6.228	7	121.0716	6.023	38	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-3:	C(NN)(SC)2	S(CCHH)(CNS)	N(CSS)(NCH)	C(NN)(SC)2	S(CCHH)(CNS)	N(CSS)(NCH)	121.0255	4.050	2	121.0255	16.399	2	121.0716	6.023	38	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-3:	C(NN)(SC)2	S(CC[6a]HH)(CNS)	N(CSS)(NCC)	C(NN)(SC)2	S(CC[6a]HH)(CNS)	N(CSS)(NCC)	121.1218	2.421	4	121.1218	5.862	4	121.0716	6.023	38	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-3:	C(NN)(SC)2	S(CC[6a]HH)(CNS)	N(CSS)(NCH)	C(NN)(SC)2	S(CC[6a]HH)(CNS)	N(CSS)(NCH)	122.2991	2.398	12	122.2991	5.751	12	121.0716	6.023	38	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-3:	C(NN)(SC)2	S(CH3)(CNS)	N(CSS)(NCC)	C(NN)(SC)2	S(CH3)(CNS)	N(CSS)(NCC)	120.6710	2.810	2	120.6710	7.896	2	121.0716	6.023	38	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:S-2:S-2:	C-4:C-3:	C-3:N-3:	C(NN)(SC)2	S(CH3)(CNS)	N(CSS)(NCH)	C(NN)(SC)2	S(CH3)(CNS)	N(CSS)(NCH)	120.9672	2.100	10	120.9672	4.411	10	121.0716	6.023	38	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	N-2:S-2:S-2:	C-4:C-3:	C[5a]-3:C-3:	C(NC[5a])(SC)2	S(CH3)(CNS)	N(C[5a]N[5a]S[5a])(CSS)	C(NC[5a])(SC)2	S(CH3)(CNS)	N(C[5a]N[5a]S[5a])(CSS)	121.9185	4.999	2	121.9185	24.985	2	121.9185	24.985	2	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SCd)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NCdC)(CSS)	C(SCd)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NCdC)(CSS)	118.2840	0.000	1	118.2840	0.000	1	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SCu)(NN)(SC)	S(CCHH)(CNS)	N(NCuC)(CSS)	C(SCu)(NN)(SC)	S(CCHH)(CNS)	N(NCuC)(CSS)	120.0830	0.000	1	120.0830	0.000	1	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SCu)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NCuC)(CSS)	C(SCu)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NCuC)(CSS)	119.6095	1.678	2	119.6095	2.816	2	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SFe)(NN)(SC)	S(CH3)(CNS)	N(NFeC)(CSS)	C(SFe)(NN)(SC)	S(CH3)(CNS)	N(NFeC)(CSS)	120.0780	0.024	2	120.0780	0.001	2	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SMn)(NN)(SC)	S(CCHH)(CNS)	N(NMnC)(CSS)	C(SMn)(NN)(SC)	S(CCHH)(CNS)	N(NMnC)(CSS)	120.3700	0.000	1	120.3700	0.000	1	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SMo)(NN)(SC)	S(CCHH)(CNS)	N(NMoC)(CSS)	C(SMo)(NN)(SC)	S(CCHH)(CNS)	N(NMoC)(CSS)	113.7630	0.000	1	113.7630	0.000	1	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SMo)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NMoC)(CSS)	C(SMo)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NMoC)(CSS)	119.5730	1.166	6	119.5730	1.360	6	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SNi)(NN)(SC)	S(CCHH)(CNS)	N(NNiC)(CSS)	C(SNi)(NN)(SC)	S(CCHH)(CNS)	N(NNiC)(CSS)	120.8010	0.000	1	120.8010	0.000	1	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SNi)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NC[5]Ni)(CSS)	C(SNi)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NC[5]Ni)(CSS)	121.7800	0.210	4	121.7800	0.044	4	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SNi)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NNiC)(CSS)	C(SNi)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NNiC)(CSS)	117.4378	4.556	15	117.4378	20.761	15	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SNi)(NN)(SC)	S(CH3)(CNS)	N(NNiC)(CSS)	C(SNi)(NN)(SC)	S(CH3)(CNS)	N(NNiC)(CSS)	118.5704	3.032	13	118.5704	9.191	13	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SPd)(NN)(SC)	S(CCHH)(CNS)	N(NC[5]Pd)(CSS)	C(SPd)(NN)(SC)	S(CCHH)(CNS)	N(NC[5]Pd)(CSS)	121.2145	0.149	2	121.2145	0.022	2	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SPd)(NN)(SC)	S(CCHH)(CNS)	N(NPdC)(CSS)	C(SPd)(NN)(SC)	S(CCHH)(CNS)	N(NPdC)(CSS)	119.8147	0.129	3	119.8147	0.017	3	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SPd)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NPdC)(CSS)	C(SPd)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NPdC)(CSS)	120.8450	0.412	2	120.8450	0.169	2	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SPt)(NN)(SC)	S(CCHH)(CNS)	N(NC[5]Pt)(CSS)	C(SPt)(NN)(SC)	S(CCHH)(CNS)	N(NC[5]Pt)(CSS)	112.5960	0.117	2	112.5960	0.014	2	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SPt)(NN)(SC)	S(CH3)(CNS)	N(NPtC)(CSS)	C(SPt)(NN)(SC)	S(CH3)(CNS)	N(NPtC)(CSS)	119.9060	0.000	1	119.9060	0.000	1	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SSn)(NN)(SC)	S(CCHH)(CNS)	N(NSnC)(CSS)	C(SSn)(NN)(SC)	S(CCHH)(CNS)	N(NSnC)(CSS)	119.0370	0.467	2	119.0370	0.218	2	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SSn)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NSnC)(CSS)	C(SSn)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NSnC)(CSS)	117.3120	0.000	1	117.3120	0.000	1	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SZn)(NN)(SC)	S(CCHH)(CNS)	N(NZnC)(CSS)	C(SZn)(NN)(SC)	S(CCHH)(CNS)	N(NZnC)(CSS)	117.3980	0.000	1	117.3980	0.000	1	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	3:3:	S-2:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SZn)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NZnC)(CSS)	C(SZn)(NN)(SC)	S(CC[6a]HH)(CNS)	N(NZnC)(CSS)	116.8244	1.192	5	116.8244	1.420	5	118.5725	9.915	66	119.7335	11.307	109	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	4:3:	N-2:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(NC)(SC)2	S(CH3)(CNS)	N(CCCH)(CSS)	C(NC)(SC)2	S(CH3)(CNS)	N(CCCH)(CSS)	121.8670	1.971	2	121.8670	3.886	2	122.1105	2.368	4	122.3877	1.610	6	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	4:3:	N-2:S-2:S-2:	C-4:C-3:	C-4:C-3:	C(NC)(SC)2	S(CH3)(CNS)	N(CCHH)(CSS)	C(NC)(SC)2	S(CH3)(CNS)	N(CCHH)(CSS)	122.3540	1.727	2	122.3540	2.982	2	122.1105	2.368	4	122.3877	1.610	6	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:2:	4:3:	4:3:	S-2:N-2:S-2:	C-4:C-3:	C-4:C-3:	C(SC[6a])(NC)(SC)	S(CH3)(CNS)	N(CC[5a]HH)(CSS)	C(SC[6a])(NC)(SC)	S(CH3)(CNS)	N(CC[5a]HH)(CSS)	122.9420	0.158	2	122.9420	0.025	2	122.9420	0.025	2	122.3877	1.610	6	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:2:3:	3:3:	3:3:	N-2:S-2:N-3:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(NC[6a])(SC[6a])(NCC)	S(C[6a]C[6a]2)(CNN)	N(C[6a]C[6a]2)(CNS)	C(NC[6a])(SC[6a])(NCC)	S(C[6a]C[6a]2)(CNN)	N(C[6a]C[6a]2)(CNS)	121.1860	0.000	1	121.1860	0.000	1	121.1860	0.000	1	121.1860	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:3:2:	3:3:	3:1:	S-2:N-3:N-2:	C[5]-3:C-3:	C-3:H-1:	C(SC[5])(NHH)(NH)	S(C[5]C[5,6a]C[5])(CNN)	N(CNS)(H)	C(SC[5])(NHH)(NH)	S(C[5]C[5,6a]C[5])(CNN)	N(CNS)(H)	117.1160	0.000	1	117.1160	0.000	1	117.1160	0.000	1	117.1160	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:3:2:	4:3:	3:3:	N-2:C-3:S-2:	C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CCC)(SC)	S(CCHH)(CCN)	N(C[6a]C[6a]2)(CCS)	C(NC[6a])(CCC)(SC)	S(CCHH)(CCN)	N(C[6a]C[6a]2)(CCS)	122.6080	0.000	1	122.6080	0.000	1	122.6080	0.000	1	121.8815	1.056	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:3:2:	4:3:	3:3:	N-2:N-3:S-2:	C-4:C-3:	C[5a]-3:C-3:	C(NC[5a])(NCN)(SC)	S(CH3)(CNN)	N(C[5a]C[5a]O[5a])(CNS)	C(NC[5a])(NCN)(SC)	S(CH3)(CNN)	N(C[5a]C[5a]O[5a])(CNS)	121.1550	0.000	1	121.1550	0.000	1	121.1550	0.000	1	121.8815	1.056	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:4:2:	4:3:	3:3:	N-2:C-4:S-2:	C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(SC)	S(CC[6a]HH)(CCN)	N(C[6a]C[6a]2)(CCS)	C(NC[6a])(CCHH)(SC)	S(CC[6a]HH)(CCN)	N(C[6a]C[6a]2)(CCS)	122.1360	0.014	2	122.1360	0.000	2	122.1030	0.003	3	122.1030	0.003	3	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	2:4:2:	4:3:	3:3:	N-2:C-4:S-2:	C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)	C(NC[6a])(CCHH)(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)	122.0370	0.000	1	122.0370	0.000	1	122.1030	0.003	3	122.1030	0.003	3	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	2:3:	4:3:	C-3:N-2:S-2:	S-2:C-3:	P-4:C-3:	C(CPS)(NP)(SS)	S(SC[6a])(CCN)	N(PC[6a]2Mn)(CCS)	C(CPS)(NP)(SS)	S(SC[6a])(CCN)	N(PC[6a]2Mn)(CCS)	114.6220	0.000	1	114.6220	0.000	1	114.6220	0.000	1	114.6220	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:2:	2:3:	N-3:N-2:S-2:	C-3:S-2:	N-2:C-3:	C(NCH)(NN)(SS)	S(CNN)(SC)	N(NC[5])(CNS)	C(NCH)(NN)(SS)	S(CNN)(SC)	N(NC[5])(CNS)	118.4785	0.525	2	118.4785	0.276	2	118.4785	0.276	2	118.4785	0.276	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:2:	3:3:	C[6a]-3:N-2:S-2:	C-3:S-2:	C-3:N-3:	C(C[6a]C[6a]2)(NN)(SS)	S(CC[6a]N)(SC)	N(CC[6a]S)(NC[6a]H)	C(C[6a]C[6a]2)(NN)(SS)	S(CC[6a]N)(SC)	N(CC[6a]S)(NC[6a]H)	122.1000	0.305	2	122.1000	0.093	2	122.1000	0.093	2	122.1000	0.093	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:3:	3:3:	C-3:S-2:N-2:	C[6a]-3:C-3:	C-3:C-3:	C(CC[6a]N)(SC[6a])(NC)	S(C[6a]C[6a]2)(CCN)	N(CCS)(COO)	C(CC[6a]N)(SC[6a])(NC)	S(C[6a]C[6a]2)(CCN)	N(CCS)(COO)	123.6580	0.000	1	123.6580	0.000	1	123.6580	0.000	1	124.1526	11.943	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:3:	3:3:	C[6a]-3:N-2:S-2:	C[5a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(SC[5a])	S(C[5a]C[5a]N[5a])(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a])(SC[5a])	S(C[5a]C[5a]N[5a])(CC[6a]N)	N(C[6a]C[6a]2)(CC[6a]S)	120.5810	0.000	1	120.5810	0.000	1	120.5810	0.000	1	124.1526	11.943	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:3:	3:3:	C[6a]-3:N-2:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(SC[6a])	S(C[6a]C[6a]2)(CC[6a]N)	N(C[6a]C[6a]N[6a])(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a])(SC[6a])	S(C[6a]C[6a]2)(CC[6a]N)	N(C[6a]C[6a]N[6a])(CC[6a]S)	126.4000	0.000	1	126.4000	0.000	1	126.4000	0.000	1	124.1526	11.943	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:3:	3:3:	C[6a]-3:S-2:N-2:	C[6a]-3:C-3:	C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(SC[6a])(NC)	S(C[6a]C[6a,6a]C[6a])(CC[6a]N)	N(CC[6a]S)(COO)	C(C[6a]C[6a,6a]C[6a])(SC[6a])(NC)	S(C[6a]C[6a,6a]C[6a])(CC[6a]N)	N(CC[6a]S)(COO)	121.3160	0.000	1	121.3160	0.000	1	121.3160	0.000	1	124.1526	11.943	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:3:	3:3:	N-3:N-2:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(NC[6a]C)(NC[6a])(SC[6a])	S(C[6a]C[6a]2)(CNN)	N(C[6a]C[6a]2)(CNS)	C(NC[6a]C)(NC[6a])(SC[6a])	S(C[6a]C[6a]2)(CNN)	N(C[6a]C[6a]2)(CNS)	128.8080	0.000	1	128.8080	0.000	1	128.8080	0.000	1	124.1526	11.943	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:3:	3:4:	C[5]-3:S-2:N-2:	C[6a]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(SC[6a])(NC)	S(C[6a]C[6a]2)(CC[5]N)	N(CC[5]S)(CHHS)	C(C[5]C[5]N[5])(SC[6a])(NC)	S(C[6a]C[6a]2)(CC[5]N)	N(CC[5]S)(CHHS)	126.1600	0.000	1	126.1600	0.000	1	126.1600	0.000	1	126.1600	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:4:	3:2:	N[6]-3:N-2:S-2:	C-3:C-4:	C-3:C-2:	C(N[6]C[6]2)(NC)(SC)	S(CN[6]N)(CH3)	N(CN[6]S)(CN)	C(N[6]C[6]2)(NC)(SC)	S(CN[6]N)(CH3)	N(CN[6]S)(CN)	125.5510	0.000	1	125.5510	0.000	1	125.5510	0.000	1	125.5510	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:1:	N-3:N-2:S-2:	C-4:C-3:	C-3:H-1:	C(NHH)(NH)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)	C(NHH)(NH)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)	120.1710	5.242	2	120.1710	27.484	2	120.1710	27.484	2	120.1710	27.484	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	C-3:N-2:S-2:	C-4:C-3:	C-3:O-2:	C(CNO)(NO)(SC)	S(CH3)(CCN)	N(CCS)(OC)	C(CNO)(NO)(SC)	S(CH3)(CCN)	N(CCS)(OC)	124.0565	0.490	2	124.0565	0.240	2	123.1523	2.573	3	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	C-3:N-2:S-2:	C-4:C-3:	C-3:O-2:	C(CNS)(NO)(SC)	S(CCHH)(CCN)	N(CCS)(OH)	C(CNS)(NO)(SC)	S(CCHH)(CCN)	N(CCS)(OH)	121.3440	0.000	1	121.3440	0.000	1	123.1523	2.573	3	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	C[6a]-3:S-2:N-2:	C[6]-4:C-3:	C-3:O-2:	C(C[6a]C[6a]2)(SC[6])(NO)	S(C[6]C[6]O[6]H)(CC[6a]N)	N(CC[6a]S)(OH)	C(C[6a]C[6a]2)(SC[6])(NO)	S(C[6]C[6]O[6]H)(CC[6a]N)	N(CC[6a]S)(OH)	121.0380	0.000	1	121.0380	0.000	1	121.0380	0.000	1	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	N-3:N-2:S-2:	C-4:C-3:	C-3:C-2:	C(NCH)(NC)(SC)	S(CH3)(CNN)	N(CNS)(CN)	C(NCH)(NC)(SC)	S(CH3)(CNN)	N(CNS)(CN)	119.0460	0.000	1	119.0460	0.000	1	119.1353	0.156	3	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	N-3:N-2:S-2:	C-4:C-3:	C-3:C-2:	C(NC[5a]H)(NC)(SC)	S(CH3)(CNN)	N(CNS)(CN)	C(NC[5a]H)(NC)(SC)	S(CH3)(CNN)	N(CNS)(CN)	119.5670	0.000	1	119.5670	0.000	1	119.1353	0.156	3	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	N-3:N-2:S-2:	C-4:C-3:	C-3:C-2:	C(NC[6a]H)(NC)(SC)	S(CH3)(CNN)	N(CNS)(CN)	C(NC[6a]H)(NC)(SC)	S(CH3)(CNN)	N(CNS)(CN)	118.7930	0.000	1	118.7930	0.000	1	119.1353	0.156	3	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	N-3:N-2:S-2:	C-4:C-3:	C-3:N-2:	C(NCH)(NN)(SC)	S(CH3)(CNN)	N(CNS)(NC)	C(NCH)(NN)(SC)	S(CH3)(CNN)	N(CNS)(NC)	122.8230	0.000	1	122.8230	0.000	1	118.6303	26.289	4	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	N-3:N-2:S-2:	C-4:C-3:	C-3:N-2:	C(NHH)(NN)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(NC)	C(NHH)(NN)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(NC)	120.6580	0.000	1	120.6580	0.000	1	118.6303	26.289	4	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	N-3:N-2:S-2:	C-4:C-3:	C-3:N-2:	C(NHH)(NN)(SC)	S(CH3)(CNN)	N(CNS)(NC)	C(NHH)(NN)(SC)	S(CH3)(CNN)	N(CNS)(NC)	115.5200	6.150	2	115.5200	37.828	2	118.6303	26.289	4	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:2:	N-3:S-2:N-2:	In[5]-4:C-3:	C-3:N-2:	C(NC[6a]H)(SIn[5])(NN)	S(In[5]N[5,6]N[5]Cl)(CNN)	N(CNS)(NC)	C(NC[6a]H)(SIn[5])(NN)	S(In[5]N[5,6]N[5]Cl)(CNN)	N(CNS)(NC)	128.7730	0.000	1	128.7730	0.000	1	128.7730	0.000	1	120.9329	17.407	12	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:	C-3:N-2:S-2:	C-4:C-3:	C-3:C-3:	C(CCN)(NC)(SC)	S(CH3)(CCN)	N(CC[6a]O)(CCS)	C(CCN)(NC)(SC)	S(CH3)(CCN)	N(CC[6a]O)(CCS)	116.3180	0.000	1	116.3180	0.000	1	116.3180	0.000	1	118.3556	12.324	13	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:	N-3:N-2:S-2:	C-4:C-3:	C-3:C-3:	C(NPdC)(NC)(SC)	S(CC[6a]HH)(CNN)	N(CC[6a]O)(CNS)	C(NPdC)(NC)(SC)	S(CC[6a]HH)(CNN)	N(CC[6a]O)(CNS)	115.9870	0.000	1	115.9870	0.000	1	115.9870	0.000	1	118.3556	12.324	13	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:	N-3:N-2:S-2:	C-4:C-3:	C-3:N-3:	C(NHH)(NN)(SC)	S(CH3)(CNN)	N(CNS)(NCH)	C(NHH)(NN)(SC)	S(CH3)(CNN)	N(CNS)(NCH)	119.8320	0.000	1	119.8320	0.000	1	119.8320	0.000	1	118.3556	12.324	13	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:	N-3:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(NFeH)(NN)(SC)	S(CH3)(CNN)	N(NC[6a]Fe)(CNS)	C(NFeH)(NN)(SC)	S(CH3)(CNN)	N(NC[6a]Fe)(CNS)	114.6058	0.705	4	114.6058	0.498	4	117.3010	8.916	8	118.3556	12.324	13	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:	N-3:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(NMoH)(NN)(SC)	S(CCHH)(CNN)	N(NMoC)(CNS)	C(NMoH)(NN)(SC)	S(CCHH)(CNN)	N(NMoC)(CNS)	121.3780	0.000	1	121.3780	0.000	1	117.3010	8.916	8	118.3556	12.324	13	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:	N-3:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(NZnC)(NN)(SC)	S(CH3)(CNN)	N(NZnC)(CNS)	C(NZnC)(NN)(SC)	S(CH3)(CNN)	N(NZnC)(CNS)	119.5357	0.359	3	119.5357	0.129	3	117.3010	8.916	8	118.3556	12.324	13	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:	S-3:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SNiC)(NN)(SC)	S(CCHH)(CNS)	N(NNiC)(CSS)	C(SNiC)(NN)(SC)	S(CCHH)(CNS)	N(NNiC)(CSS)	124.1730	0.000	1	124.1730	0.000	1	124.0390	0.036	2	118.3556	12.324	13	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:	S-3:N-2:S-2:	C-4:C-3:	N-3:C-3:	C(SPdC)(NN)(SC)	S(CCHH)(CNS)	N(NPdC)(CSS)	C(SPdC)(NN)(SC)	S(CCHH)(CNS)	N(NPdC)(CSS)	123.9050	0.000	1	123.9050	0.000	1	124.0390	0.036	2	118.3556	12.324	13	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	4:3:	C-3:N-2:S-2:	C-4:C-3:	C-4:C-3:	C(CCS)(NC)(SC)	S(CH3)(CCN)	N(CC[6a]HH)(CCS)	C(CCS)(NC)(SC)	S(CH3)(CCN)	N(CC[6a]HH)(CCS)	114.9230	0.000	1	114.9230	0.000	1	114.9230	0.000	1	113.4040	4.615	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	4:3:	N-3:N-2:S-2:	C-4:C-3:	N-4:C-3:	C(NNiH)(NN)(SC)	S(CH3)(CNN)	N(NNiHH)(CNS)	C(NNiH)(NN)(SC)	S(CH3)(CNN)	N(NNiHH)(CNS)	111.8850	0.000	1	111.8850	0.000	1	111.8850	0.000	1	113.4040	4.615	2	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	4:2:2:	4:3:	3:3:	C-4:N-2:S-2:	C-4:C-3:	C[6a]-3:C-3:	C(CC[3]HH)(NC[6a])(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)	C(CC[3]HH)(NC[6a])(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)	120.7760	0.000	1	120.7760	0.000	1	121.3197	0.425	4	123.0798	15.808	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	4:2:2:	4:3:	3:3:	C-4:N-2:S-2:	C-4:C-3:	C[6a]-3:C-3:	C(CC[5]HH)(NC[6a])(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)	C(CC[5]HH)(NC[6a])(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)	121.5010	0.664	3	121.5010	0.441	3	121.3197	0.425	4	123.0798	15.808	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	4:2:2:	4:3:	3:3:	C[6]-4:N-2:S-2:	C[6]-4:C-3:	C[6a]-3:C-3:	C(C[6]C[6]N[6]C)(NC[6a])(SC[6])	S(C[6]C[6]2H)(CC[6]N)	N(C[6a]C[6a]2)(CC[6]S)	C(C[6]C[6]N[6]C)(NC[6a])(SC[6])	S(C[6]C[6]2H)(CC[6]N)	N(C[6a]C[6a]2)(CC[6]S)	130.1200	0.000	1	130.1200	0.000	1	130.1200	0.000	1	123.0798	15.808	5	120.4605	13.753	212	120.4605	13.753	212
930	909	941	0:SP2_SP2_SP2	C	S	N	4:2:2:	4:3:	4:3:	C-4:N-2:S-2:	C-4:C-3:	S-4:C-3:	C(CC[6a]HH)(NS)(SC)	S(CC[6a]HH)(CCN)	N(SC[6a]OO)(CCS)	C(CC[6a]HH)(NS)(SC)	S(CC[6a]HH)(CCN)	N(SC[6a]OO)(CCS)	120.0820	0.000	1	120.0820	0.000	1	120.0820	0.000	1	120.0820	0.000	1	120.4605	13.753	212	120.4605	13.753	212
930	909	945	0:SP2_SP2_SP3	C	S	P	3:2:1:	3:3:	4:4:3:	P-3:S-2:S-1:	C-3:P-3:	C-4:C-4:C-3:	C(PCC)(SP)(S)	S(CPS)(PNN)	P(CC3)2(CSS)	C(PCC)(SP)(S)	S(CPS)(PNN)	P(CC3)2(CSS)	106.7103	0.390	3	106.7103	0.152	3	106.7103	0.152	3	106.7103	0.152	3	106.7103	0.152	3	106.7103	0.152	3
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:2:1:	4:3:	3:	S-2:S-2:H-1:	Si-4:C-3:	C-3:	C(SRu)(SSi)(H)	S(SiC[6a]2Ru)(CHS)	H(CSS)	C(SRu)(SSi)(H)	S(SiC[6a]2Ru)(CHS)	H(CSS)	114.8140	0.000	1	114.8140	0.000	1	114.8140	0.000	1	114.8140	0.000	1	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:2:1:	5:3:	3:	S-2:S-2:H-1:	B-5:C-3:	C-3:	C(SRu)(SB)(H)	S(BRu2BH)(CHS)	H(CSS)	C(SRu)(SB)(H)	S(BRu2BH)(CHS)	H(CSS)	117.4520	0.000	1	117.4520	0.000	1	117.4520	0.000	1	117.4520	0.000	1	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:2:1:	6:3:	3:	S-2:S-2:H-1:	B[3]-6:C-3:	C-3:	C(SB[3])(SRu)(H)	S(B[3]B[3,3]H[3]Ru2H)(CHS)	H(CSS)	C(SB[3])(SRu)(H)	S(B[3]B[3,3]H[3]Ru2H)(CHS)	H(CSS)	122.3790	0.000	1	122.3790	0.000	1	122.3790	0.000	1	122.3790	0.000	1	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	3:3:	3:	S-2:C-3:H-1:	C[5]-3:C-3:	C-3:	C(SC[5])(CCH)(H)	S(C[5]C[5]S[5])(CCH)	H(CCS)	C(SC[5])(CCH)(H)	S(C[5]C[5]S[5])(CCH)	H(CCS)	92.7084	0.000	1	92.7084	0.000	1	105.2542	314.794	2	115.1948	47.521	13	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	3:3:	3:	S-2:C-3:H-1:	C[5]-3:C-3:	C-3:	C(SC[5])(CCH)(H)	S(C[5]N[5]S[5])(CCH)	H(CCS)	C(SC[5])(CCH)(H)	S(C[5]N[5]S[5])(CCH)	H(CCS)	117.8000	0.000	1	117.8000	0.000	1	105.2542	314.794	2	115.1948	47.521	13	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	3:3:	3:	S-2:C-3:H-1:	C[5a]-3:C-3:	C-3:	C(SC[5a])(CCH)(H)	S(C[5a]N[5a]2)(CCH)	H(CCS)	C(SC[5a])(CCH)(H)	S(C[5a]N[5a]2)(CCH)	H(CCS)	117.3600	0.000	1	117.3600	0.000	1	117.3600	0.000	1	115.1948	47.521	13	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	3:3:	3:	S-2:C-3:H-1:	C[6a]-3:C-3:	C-3:	C(SC[6a])(CCC)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(SC[6a])(CCC)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	116.4853	1.505	7	116.4853	2.265	7	116.9664	2.417	10	115.1948	47.521	13	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	3:3:	3:	S-2:C-3:H-1:	C[6a]-3:C-3:	C-3:	C(SC[6a])(CCH)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(SC[6a])(CCH)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	118.7660	0.130	2	118.7660	0.017	2	116.9664	2.417	10	115.1948	47.521	13	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	3:3:	3:	S-2:C-3:H-1:	C[6a]-3:C-3:	C-3:	C(SC[6a])(CCS)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(SC[6a])(CCS)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	116.7350	0.000	1	116.7350	0.000	1	116.9664	2.417	10	115.1948	47.521	13	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	5:3:	3:	S-2:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:	C-3:	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)	H(CCS)	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)	H(CCS)	117.6431	2.474	9	117.6431	6.121	9	117.7182	4.488	12	117.7182	4.488	12	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	5:3:	3:	S-2:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:	C-3:	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]B[4x3,4,6x5,21x6]B[5x3,4x5,17x6]2)(CCH)	H(CCS)	C(SC[3x3,4,3x5,14x6])(CCH)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]B[4x3,4,6x5,21x6]B[5x3,4x5,17x6]2)(CCH)	H(CCS)	117.9437	0.314	3	117.9437	0.098	3	117.7182	4.488	12	117.7182	4.488	12	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:3:1:	6:3:	3:	S-2:C-3:H-1:	C[5x3,5x5,20x6]-6:C-3:	C-3:	C(SC[5x3,5x5,20x6])(CCH)(H)	S(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)	H(CCS)	C(SC[5x3,5x5,20x6])(CCH)(H)	S(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)	H(CCS)	117.5970	0.000	1	117.5970	0.000	1	117.5970	0.000	1	117.5970	0.000	1	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:4:1:	3:3:	3:	S-2:C-4:H-1:	C[6a]-3:C-3:	C-3:	C(SC[6a])(CCCO)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(SC[6a])(CCCO)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	106.1470	0.000	1	106.1470	0.000	1	119.3035	346.187	2	119.3035	346.187	2	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	2:4:1:	3:3:	3:	S-2:C-4:H-1:	C[6a]-3:C-3:	C-3:	C(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(SC[6a])(CCHH)(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	132.4600	0.000	1	132.4600	0.000	1	119.3035	346.187	2	119.3035	346.187	2	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:1:	3:	N-3:S-2:H-1:	C-3:H-1:	C-3:	C(NCC)(SH)(H)	S(CHN)(H)	H(CNS)	C(NCC)(SH)(H)	S(CHN)(H)	H(CNS)	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:2:	3:	C-3:S-2:H-1:	C-3:C-2:	C-3:	C(CC[6a]N)(SC)(H)	S(CCH)(CN)	H(CCS)	C(CC[6a]N)(SC)(H)	S(CCH)(CN)	H(CCS)	119.3750	0.000	1	119.3750	0.000	1	119.3750	0.000	1	114.3350	60.065	5	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:2:	3:	C-3:S-2:H-1:	C-3:S-2:	C-3:	C(CCN)(SS)(H)	S(CCH)(SC)	H(CCS)	C(CCN)(SS)(H)	S(CCH)(SC)	H(CCS)	117.4355	0.127	2	117.4355	0.016	2	117.4355	0.016	2	114.3350	60.065	5	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:2:	3:	C[5,6]-3:S-2:H-1:	C-3:C-2:	C-3:	C(C[5,6]C[5,6]2)(SC)(H)	S(CC[5,6]H)(CN)	H(CC[5,6]S)	C(C[5,6]C[5,6]2)(SC)(H)	S(CC[5,6]H)(CN)	H(CC[5,6]S)	108.7145	11.508	2	108.7145	132.438	2	108.7145	132.438	2	114.3350	60.065	5	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:3:	3:	C-3:S-2:H-1:	C-3:C-3:	C-3:	C(CC[5]H)(SC)(H)	S(CCH)2	H(CCS)	C(CC[5]H)(SC)(H)	S(CCH)2	H(CCS)	114.8845	5.127	2	114.8845	26.289	2	116.6314	7.031	10	117.6003	6.284	19	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:3:	3:	C-3:S-2:H-1:	C-3:C-3:	C-3:	C(CC[6a]H)(SC)(H)	S(CN[6]S)(CCH)	H(CCS)	C(CC[6a]H)(SC)(H)	S(CN[6]S)(CCH)	H(CCS)	113.7600	0.000	1	113.7600	0.000	1	116.6314	7.031	10	117.6003	6.284	19	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:3:	3:	C-3:S-2:H-1:	C-3:C-3:	C-3:	C(CHS)(SC)(H)	S(CCH)2	H(CCS)	C(CHS)(SC)(H)	S(CCH)2	H(CCS)	117.5407	1.676	7	117.5407	2.808	7	116.6314	7.031	10	117.6003	6.284	19	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:3:	3:	C-3:S-2:H-1:	C[6a]-3:C-3:	C-3:	C(CC[6]H)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(CC[6]H)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	118.5200	0.000	1	118.5200	0.000	1	117.9491	2.211	7	117.6003	6.284	19	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:3:	3:	C-3:S-2:H-1:	C[6a]-3:C-3:	C-3:	C(CC[6a]C)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(CC[6a]C)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	117.5715	1.719	2	117.5715	2.955	2	117.9491	2.211	7	117.6003	6.284	19	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:3:	3:	C-3:S-2:H-1:	C[6a]-3:C-3:	C-3:	C(CC[6a]N[5a])(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(CC[6a]N[5a])(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	119.5040	0.018	2	119.5040	0.000	2	117.9491	2.211	7	117.6003	6.284	19	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:3:	3:	C-3:S-2:H-1:	C[6a]-3:C-3:	C-3:	C(CC[6a]S)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	C(CC[6a]S)(SC[6a])(H)	S(C[6a]C[6a]2)(CCH)	H(CCS)	116.4865	0.767	2	116.4865	0.589	2	117.9491	2.211	7	117.6003	6.284	19	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	3:3:	3:	C[6a]-3:S-2:H-1:	C-3:C-3:	C-3:	C(C[6a]C[6a]2)(SC)(H)	S(CC[6a]H)(CNS)	H(CC[6a]S)	C(C[6a]C[6a]2)(SC)(H)	S(CC[6a]H)(CNS)	H(CC[6a]S)	121.2240	0.242	2	121.2240	0.058	2	121.2240	0.058	2	117.6003	6.284	19	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CCC)(SC)(H)	S(CCCH)(CCH)	H(CCS)	C(CCC)(SC)(H)	S(CCCH)(CCH)	H(CCS)	116.2130	0.000	1	116.2130	0.000	1	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CCH)(SC)(H)	S(CC[6a]HH)(CCH)	H(CCS)	C(CCH)(SC)(H)	S(CC[6a]HH)(CCH)	H(CCS)	116.2130	0.000	1	116.2130	0.000	1	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CCH)(SC)(H)	S(CFeCC)(CCH)	H(CCS)	C(CCH)(SC)(H)	S(CFeCC)(CCH)	H(CCS)	118.0730	0.000	1	118.0730	0.000	1	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CC[5a]H)(SC)(H)	S(CCHH)(CCH)	H(CCS)	C(CC[5a]H)(SC)(H)	S(CCHH)(CCH)	H(CCS)	115.3260	0.000	1	115.3260	0.000	1	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CC[5a]H)(SC)(H)	S(CH3)(CCH)	H(CCS)	C(CC[5a]H)(SC)(H)	S(CH3)(CCH)	H(CCS)	114.7370	0.000	1	114.7370	0.000	1	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CC[6a]B[5])(SC)(H)	S(CCHH)(CCH)	H(CCS)	C(CC[6a]B[5])(SC)(H)	S(CCHH)(CCH)	H(CCS)	116.2500	0.000	1	116.2500	0.000	1	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CC[6a]C)(SC)(H)	S(CH3)(CCH)	H(CCS)	C(CC[6a]C)(SC)(H)	S(CH3)(CCH)	H(CCS)	116.6540	0.000	1	116.6540	0.000	1	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CC[6a]N[5a])(SC)(H)	S(CH3)(CCH)	H(CCS)	C(CC[6a]N[5a])(SC)(H)	S(CH3)(CCH)	H(CCS)	116.9980	0.448	2	116.9980	0.201	2	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CC[6a]O)(SC)(H)	S(CCHH)(CCH)	H(CCS)	C(CC[6a]O)(SC)(H)	S(CCHH)(CCH)	H(CCS)	117.9500	0.000	1	117.9500	0.000	1	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C-4:C-3:	C-3:	C(CHS)(SC)(H)	S(CCHH)(CCH)	H(CCS)	C(CHS)(SC)(H)	S(CCHH)(CCH)	H(CCS)	116.4580	1.970	4	116.4580	3.882	4	116.5174	1.666	14	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	C-3:S-2:H-1:	C[6]-4:C-3:	C-3:	C(CC[6a]N[5a])(SC[6])(H)	S(C[6]C[6]2H)(CCH)	H(CCS)	C(CC[6a]N[5a])(SC[6])(H)	S(C[6]C[6]2H)(CCH)	H(CCS)	117.6950	0.000	1	117.6950	0.000	1	117.6950	0.000	1	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	N-3:S-2:H-1:	C-4:C-3:	C-3:	C(NCO)(SC)(H)	S(CCHH)(CHN)	H(CNS)	C(NCO)(SC)(H)	S(CCHH)(CHN)	H(CNS)	95.0521	0.000	1	95.0521	0.000	1	95.0521	0.000	1	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	3:2:1:	4:3:	3:	N-3:S-2:H-1:	Ge-4:C-3:	C-3:	C(NC[6a]W)(SGe)(H)	S(GeCHW)(CHN)	H(CNS)	C(NC[6a]W)(SGe)(H)	S(GeCHW)(CHN)	H(CNS)	116.1320	0.000	1	116.1320	0.000	1	116.1320	0.000	1	115.3014	28.676	17	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	4:2:1:	4:3:	3:	C-4:S-2:H-1:	C-4:C-3:	C-3:	C(CHHN)(SC)(H)	S(CCHH)(CCH)	H(CCS)	C(CHHN)(SC)(H)	S(CCHH)(CCH)	H(CCS)	121.5570	0.000	1	121.5570	0.000	1	111.6167	86.607	3	111.6167	86.607	3	116.2764	29.165	76	116.2764	29.165	76
930	909	951	0:SP2_SP-NON_SP2	C	S	H	4:2:1:	4:3:	3:	C-4:S-2:H-1:	C-4:C-3:	C-3:	C(CHHS)(SC)(H)	S(CHHN)(CCH)	H(CCS)	C(CHHS)(SC)(H)	S(CHHN)(CCH)	H(CCS)	106.6465	5.000	2	106.6465	25.000	2	111.6167	86.607	3	111.6167	86.607	3	116.2764	29.165	76	116.2764	29.165	76
930	909	952	0:SP2_SP2_SP3	C	S	S	4:2:3:	3:3:	3:3:1:1:	S-4:S-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:O-1:O-1:	C(SC[6a]OO)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	S(C[6a]C[6a]2)(CCS)(O)2	C(SC[6a]OO)(SC[6a])(CHN)	S(C[6a]C[6a]2)(CCS)	S(C[6a]C[6a]2)(CCS)(O)2	114.2190	0.028	2	114.2190	0.001	2	114.2190	0.001	2	114.2190	0.001	2	114.2190	0.001	2	114.2190	0.001	2
930	909	956	0:SP2_SP2_SP2	C	S	N	2:2:3:	3:3:	4:4:3:	N-2:S-2:N-3:	C[6a]-3:C-3:	C-4:C-4:C-3:	C(NC[6a])(SC[6a])(NCC)	S(C[6a]C[6a]2)(CNN)	N(CH3)2(CNS)	C(NC[6a])(SC[6a])(NCC)	S(C[6a]C[6a]2)(CNN)	N(CH3)2(CNS)	118.0480	0.000	1	118.0480	0.000	1	118.0480	0.000	1	118.0480	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:1:	3:3:	4:4:3:	S-2:N-3:O-1:	C[6a]-3:C-3:	C-4:C-4:C-3:	C(SC[6a])(NCC)(O)	S(C[6a]C[6a]2)(CNO)	N(CH3)2(COS)	C(SC[6a])(NCC)(O)	S(C[6a]C[6a]2)(CNO)	N(CH3)2(COS)	113.1882	1.129	5	113.1882	1.275	5	113.1882	1.275	5	113.4940	1.581	6	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:1:	3:3:	4:4:3:	S-2:N-3:S-1:	C[6a]-3:C-3:	C-4:C-4:C-3:	C(SC[6a])(NCC)(S)	S(C[6a]C[6a]2)(CNS)	N(CCCH)2(CSS)	C(SC[6a])(NCC)(S)	S(C[6a]C[6a]2)(CNS)	N(CCCH)2(CSS)	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	113.4940	1.581	6	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:1:	4:3:	4:3:1:	S-2:N-3:S-1:	C[5]-4:C-3:	C-4:C-3:H-1:	C(SC[5])(NCH)(S)	S(C[5]C[5]N[5]H)(CNS)	N(CC[6a]HH)(CSS)(H)	C(SC[5])(NCH)(S)	S(C[5]C[5]N[5]H)(CNS)	N(CC[6a]HH)(CSS)(H)	110.9670	0.000	1	110.9670	0.000	1	110.9670	0.000	1	110.9670	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:1:	4:3:	4:4:3:	S-2:N-3:O-1:	C[4]-4:C-3:	C-4:C-4:C-3:	C(SC[4])(NCC)(O)	S(C[4]C[6a]C[4]2)(CNO)	N(CC[6a]HH)(CH3)(COS)	C(SC[4])(NCC)(O)	S(C[4]C[6a]C[4]2)(CNO)	N(CC[6a]HH)(CH3)(COS)	113.9380	0.000	1	113.9380	0.000	1	113.9380	0.000	1	113.2890	0.316	3	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:1:	4:3:	4:4:3:	S-2:N-3:S-1:	C[6]-4:C-3:	C-4:C-4:C-3:	C(SC[6])(NCC)(S)	S(C[6]C[6]2H)(CNS)	N(CH3)2(CSS)	C(SC[6])(NCC)(S)	S(C[6]C[6]2H)(CNS)	N(CH3)2(CSS)	112.9570	0.000	1	112.9570	0.000	1	112.9645	0.000	2	113.2890	0.316	3	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:1:	4:3:	4:4:3:	S-2:N-3:S-1:	C[6]-4:C-3:	C-4:C-4:C-3:	C(SC[6])(NCC)(S)	S(C[6]C[6]O[6]H)(CNS)	N(CCHH)2(CSS)	C(SC[6])(NCC)(S)	S(C[6]C[6]O[6]H)(CNS)	N(CCHH)2(CSS)	112.9720	0.000	1	112.9720	0.000	1	112.9645	0.000	2	113.2890	0.316	3	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:2:	3:3:	3:1:1:	S-2:N-3:N-2:	C[5]-3:C-3:	C-3:H-1:H-1:	C(SC[5])(NHH)(NH)	S(C[5]C[5,6a]C[5])(CNN)	N(CNS)(H)2	C(SC[5])(NHH)(NH)	S(C[5]C[5,6a]C[5])(CNN)	N(CNS)(H)2	121.4530	0.000	1	121.4530	0.000	1	121.4530	0.000	1	121.4530	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:2:	3:3:	4:4:3:	S-2:N-3:N-2:	C[6a]-3:C-3:	C-4:C-4:C-3:	C(SC[6a])(NCC)(NMo)	S(C[6a]C[6a]2)(CNN)	N(CH3)2(CNS)	C(SC[6a])(NCC)(NMo)	S(C[6a]C[6a]2)(CNN)	N(CH3)2(CNS)	116.4240	0.000	1	116.4240	0.000	1	116.4240	0.000	1	116.4240	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	3:3:	3:1:1:	S-2:N-3:N-3:	C[5a]-3:C-3:	C-3:H-1:H-1:	C(SC[5a])(NHH)2	S(C[5a]C[5a,6a]C[5a])(CNN)	N(CNS)(H)2	C(SC[5a])(NHH)2	S(C[5a]C[5a,6a]C[5a])(CNN)	N(CNS)(H)2	119.3900	3.106	2	119.3900	9.645	2	119.3900	9.645	2	118.7443	8.683	6	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	3:3:	3:1:1:	S-2:N-3:N-3:	C[6a]-3:C-3:	C-3:H-1:H-1:	C(SC[6a])(NHH)2	S(C[6a]C[6a]N[6a])(CNN)	N(CNS)(H)2	C(SC[6a])(NHH)2	S(C[6a]C[6a]N[6a])(CNN)	N(CNS)(H)2	118.4215	3.292	4	118.4215	10.840	4	118.4215	10.840	4	118.7443	8.683	6	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	3:3:	4:4:3:	S-2:N-3:N-3:	C[5a]-3:C-3:	C-4:C-4:C-3:	C(SC[5a])(NCC)2	S(C[5a]C[5a,6a]C[5a])(CNN)	N(CH3)2(CNS)	C(SC[5a])(NCC)2	S(C[5a]C[5a,6a]C[5a])(CNN)	N(CH3)2(CNS)	119.6380	3.376	2	119.6380	11.396	2	119.6380	11.396	2	119.6380	11.396	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	4:3:	3:1:1:	S-2:N-3:N-3:	C[5]-4:C-3:	C-3:H-1:H-1:	C(SC[5])(NHH)2	S(C[5]C[5]2H)(CNN)	N(CNS)(H)2	C(SC[5])(NHH)2	S(C[5]C[5]2H)(CNN)	N(CNS)(H)2	119.0015	5.536	2	119.0015	30.647	2	119.0015	30.647	2	119.0015	30.647	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	4:3:	4:3:1:	S-2:N-3:N-3:	C[5]-4:C-3:	C-4:C-3:H-1:	C(SC[5])(NCH)2	S(C[5]C[5]2H)(CNN)	N(CH3)(CNS)(H)	C(SC[5])(NCH)2	S(C[5]C[5]2H)(CNN)	N(CH3)(CNS)(H)	118.6590	1.717	2	118.6590	2.948	2	118.6590	2.948	2	118.6590	2.948	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	6:3:	3:1:1:	S-2:N-3:N-3:	In[5,5]-6:C-3:	C-3:H-1:H-1:	C(SIn[5,5])(NHH)(NHN)	S(In[5,5]N[5,5]N[5,6]S[5]Cl2)(CNN)	N(CNS)(H)2	C(SIn[5,5])(NHH)(NHN)	S(In[5,5]N[5,5]N[5,6]S[5]Cl2)(CNN)	N(CNS)(H)2	121.9820	0.000	1	121.9820	0.000	1	121.9820	0.000	1	121.9820	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	6:3:	3:2:1:	S-2:N-3:N-3:	In[5,5]-6:C-3:	C-3:N-2:H-1:	C(SIn[5,5])(NCH)(NHN)	S(In[5,5]N[5,5]N[5,6]S[5]Cl2)(CNN)	N(CNS)(NC)(H)	C(SIn[5,5])(NCH)(NHN)	S(In[5,5]N[5,5]N[5,6]S[5]Cl2)(CNN)	N(CNS)(NC)(H)	124.7110	0.000	1	124.7110	0.000	1	123.8435	1.505	2	123.8435	1.505	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	6:3:	3:2:1:	S-2:N-3:N-3:	In[5,5]-6:C-3:	C-3:N-2:H-1:	C(SIn[5,5])(NHH)(NHN)	S(In[5,5]N[5,5]N[5,6]S[5]Cl2)(CNN)	N(CNS)(NC)(H)	C(SIn[5,5])(NHH)(NHN)	S(In[5,5]N[5,5]N[5,6]S[5]Cl2)(CNN)	N(CNS)(NC)(H)	122.9760	0.000	1	122.9760	0.000	1	123.8435	1.505	2	123.8435	1.505	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	2:3:3:	6:3:	4:3:1:	S-2:N-3:N-3:	In[5,5]-6:C-3:	C-4:C-3:H-1:	C(SIn[5,5])(NCH)(NHN)	S(In[5,5]N[5,5]N[5,6]S[5]Cl2)(CNN)	N(CH3)(CNS)(H)	C(SIn[5,5])(NCH)(NHN)	S(In[5,5]N[5,5]N[5,6]S[5]Cl2)(CNN)	N(CH3)(CNS)(H)	120.5430	0.000	1	120.5430	0.000	1	120.5430	0.000	1	120.5430	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:1:	3:3:3:	N-3:S-2:O-1:	C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(NC[6a]2)(SH)(O)	S(CNO)(H)	N(C[6a]C[6a]2)2(COS)	C(NC[6a]2)(SH)(O)	S(CNO)(H)	N(C[6a]C[6a]2)2(COS)	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:1:	4:4:3:	N-3:S-2:H-1:	C-3:H-1:	C-4:C-4:C-3:	C(NCC)(SH)(H)	S(CHN)(H)	N(CH3)2(CHS)	C(NCC)(SH)(H)	S(CHN)(H)	N(CH3)2(CHS)	124.3220	0.000	1	124.3220	0.000	1	124.3220	0.000	1	124.3220	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	3:3:1:	N-3:S-2:O-1:	C-3:S-2:	C-3:C-3:H-1:	C(NCH)(SS)(O)	S(CNO)(SC)	N(COO)(COS)(H)	C(NCH)(SS)(O)	S(CNO)(SC)	N(COO)(COS)(H)	115.7570	0.033	2	115.7570	0.001	2	115.7570	0.001	2	115.7570	0.001	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	3:4:3:	N-3:S-2:O-1:	C-3:S-2:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SS)(O)	S(CNO)(SC)	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(SS)(O)	S(CNO)(SC)	N(C[6a]C[6a]2)(CH3)(COS)	112.4296	1.176	5	112.4296	1.383	5	112.4507	1.109	6	111.9709	1.272	9	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	3:4:3:	N-3:S-2:O-1:	C-3:S-2:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SS)(O)	S(CNO)(SN)	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(SS)(O)	S(CNO)(SN)	N(C[6a]C[6a]2)(CH3)(COS)	112.5560	0.000	1	112.5560	0.000	1	112.4507	1.109	6	111.9709	1.272	9	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	3:4:3:	N-3:S-2:S-1:	C-3:S-2:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SS)(S)	S(CNS)(SC)	N(C[6a]C[6a]2)(CCHH)(CSS)	C(NC[6a]C)(SS)(S)	S(CNS)(SC)	N(C[6a]C[6a]2)(CCHH)(CSS)	110.7040	0.000	1	110.7040	0.000	1	111.0113	0.241	3	111.9709	1.272	9	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	3:4:3:	N-3:S-2:S-1:	C-3:S-2:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SS)(S)	S(CNS)(SC)	N(C[6a]C[6a]2)(CH3)(CSS)	C(NC[6a]C)(SS)(S)	S(CNS)(SC)	N(C[6a]C[6a]2)(CH3)(CSS)	111.1650	0.584	2	111.1650	0.341	2	111.0113	0.241	3	111.9709	1.272	9	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	4:3:1:	N-3:S-2:O-1:	C-3:S-2:	C-4:C-3:H-1:	C(NCH)(SS)(O)	S(CNO)(SC)	N(CC[6a]HH)(COS)(H)	C(NCH)(SS)(O)	S(CNO)(SC)	N(CC[6a]HH)(COS)(H)	111.1780	0.000	1	111.1780	0.000	1	111.1457	0.203	3	113.1250	15.806	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	4:3:1:	N-3:S-2:O-1:	C-3:S-2:	C-4:C-3:H-1:	C(NCH)(SS)(O)	S(CNO)(SC)	N(CH3)(COS)(H)	C(NCH)(SS)(O)	S(CNO)(SC)	N(CH3)(COS)(H)	111.1295	0.636	2	111.1295	0.404	2	111.1457	0.203	3	113.1250	15.806	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	4:3:1:	N-3:S-2:S-1:	C-3:S-2:	C-4:C-3:H-1:	C(NCH)(SS)(S)	S(CNS)(SC)	N(CH3)(CSS)(H)	C(NCH)(SS)(S)	S(CNS)(SC)	N(CH3)(CSS)(H)	119.0630	0.000	1	119.0630	0.000	1	119.0630	0.000	1	113.1250	15.806	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	4:4:3:	N-3:S-2:O-1:	C-3:S-2:	C[6]-4:C[6]-4:C-3:	C(NC[6]2)(SS)(O)	S(CNO)(SC)	N(C[6]C[6]2H)2(COS)	C(NC[6]2)(SS)(O)	S(CNO)(SC)	N(C[6]C[6]2H)2(COS)	113.9660	0.000	1	113.9660	0.000	1	113.9660	0.000	1	114.3322	8.845	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	4:4:3:	N-3:S-2:S-1:	C-3:S-2:	C-4:C-4:C-3:	C(NCC)(SS)(S)	S(CNS)(SC)	N(CCHH)2(CSS)	C(NCC)(SS)(S)	S(CNS)(SC)	N(CCHH)2(CSS)	112.0758	0.387	5	112.0758	0.149	5	111.9199	0.173	7	114.3322	8.845	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	4:4:3:	N-3:S-2:S-1:	C-3:S-2:	C-4:C-4:C-3:	C(NCC)(SS)(S)	S(CNS)(SC)	N(CC[6a]HH)2(CSS)	C(NCC)(SS)(S)	S(CNS)(SC)	N(CC[6a]HH)2(CSS)	111.5300	0.119	2	111.5300	0.014	2	111.9199	0.173	7	114.3322	8.845	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:2:	4:4:3:	N-3:S-2:S-1:	C-3:Se-2:	C-4:C-4:C-3:	C(NCC)(SSe)(S)	S(CNS)(SeS)	N(CCHH)2(CSS)	C(NCC)(SSe)(S)	S(CNS)(SeS)	N(CCHH)2(CSS)	117.7826	1.085	5	117.7826	1.178	5	117.7826	1.178	5	114.3322	8.845	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	3:3:1:	N-3:S-2:O-1:	C[6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	N(C[6a]C[6a]2)(COS)(H)	C(NC[6a]H)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	N(C[6a]C[6a]2)(COS)(H)	117.0910	0.266	2	117.0910	0.071	2	117.4450	0.196	4	117.4450	0.196	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	3:3:1:	N-3:S-2:O-1:	C[6a]-3:C-3:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(SC[6a])(O)	S(C[6a]N[6a]2)(CNO)	N(C[6a]C[6a]2)(COS)(H)	C(NC[6a]H)(SC[6a])(O)	S(C[6a]N[6a]2)(CNO)	N(C[6a]C[6a]2)(COS)(H)	117.7990	0.126	2	117.7990	0.016	2	117.4450	0.196	4	117.4450	0.196	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	3:3:3:	N-3:S-2:O-1:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(NC[6a]2)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	N(C[6a]C[6a]2)2(COS)	C(NC[6a]2)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	N(C[6a]C[6a]2)2(COS)	112.2955	0.091	2	112.2955	0.008	2	112.2955	0.008	2	112.2955	0.008	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	3:4:3:	N-3:S-2:O-1:	N-3:C-3:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SN)(O)	S(NC[6a]C)(CNO)	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(SN)(O)	S(NC[6a]C)(CNO)	N(C[6a]C[6a]2)(CH3)(COS)	114.3100	0.000	1	114.3100	0.000	1	114.3100	0.000	1	114.3100	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	4:3:1:	N-3:S-2:O-1:	C[6a]-3:C-3:	C[6]-4:C-3:H-1:	C(NC[6]H)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	N(C[6]C[6]2H)(COS)(H)	C(NC[6]H)(SC[6a])(O)	S(C[6a]C[6a]2)(CNO)	N(C[6]C[6]2H)(COS)(H)	111.9310	0.000	1	111.9310	0.000	1	111.9310	0.000	1	111.9310	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	4:4:3:	N-3:S-2:O-1:	In-3:C-3:	C-4:C-4:C-3:	C(NCC)(SIn)(O)	S(InCC)(CNO)	N(CCHH)2(COS)	C(NCC)(SIn)(O)	S(InCC)(CNO)	N(CCHH)2(COS)	119.2120	0.000	1	119.2120	0.000	1	119.2120	0.000	1	115.8420	7.925	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	4:4:3:	N-3:S-2:S-1:	As-3:C-3:	C-4:C-4:C-3:	C(NCC)(SAs)(S)	S(AsSS)(CNS)	N(CCHH)2(CSS)	C(NCC)(SAs)(S)	S(AsSS)(CNS)	N(CCHH)2(CSS)	117.6137	0.831	3	117.6137	0.691	3	117.6137	0.691	3	115.8420	7.925	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	4:4:3:	N-3:S-2:S-1:	C-3:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CCC)(CNS)	N(CH3)2(CSS)	C(NCC)(SC)(S)	S(CCC)(CNS)	N(CH3)2(CSS)	113.1510	0.000	2	113.1510	0.000	2	112.9470	0.125	3	115.8420	7.925	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	3:3:	4:4:3:	N-3:S-2:S-1:	C-3:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CNS)(CPP)	N(CH3)2(CSS)	C(NCC)(SC)(S)	S(CNS)(CPP)	N(CH3)2(CSS)	112.5390	0.000	1	112.5390	0.000	1	112.9470	0.125	3	115.8420	7.925	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	2:3:1:	N-3:S-2:S-1:	C-4:C-3:	N-2:C-3:H-1:	C(NHN)(SC)(S)	S(CCHH)(CNS)	N(NC[5])(CSS)(H)	C(NHN)(SC)(S)	S(CCHH)(CNS)	N(NC[5])(CSS)(H)	113.1950	0.000	1	113.1950	0.000	1	113.2510	0.243	4	113.2510	0.243	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	2:3:1:	N-3:S-2:S-1:	C-4:C-3:	N-2:C-3:H-1:	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(NC[6])(CSS)(H)	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(NC[6])(CSS)(H)	112.8190	0.000	1	112.8190	0.000	1	113.2510	0.243	4	113.2510	0.243	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	2:3:1:	N-3:S-2:S-1:	C-4:C-3:	N-2:C-3:H-1:	C(NHN)(SC)(S)	S(CH3)(CNS)	N(NC[6])(CSS)(H)	C(NHN)(SC)(S)	S(CH3)(CNS)	N(NC[6])(CSS)(H)	113.4950	0.648	2	113.4950	0.420	2	113.2510	0.243	4	113.2510	0.243	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:2:1:	N-3:S-2:S-1:	C-4:C-3:	C-3:N-2:H-1:	C(NHN)(SC)(S)	S(CCHH)(CNS)	N(CSS)(NC)(H)	C(NHN)(SC)(S)	S(CCHH)(CNS)	N(CSS)(NC)(H)	112.9700	0.683	8	112.9700	0.467	8	113.1983	0.452	63	113.1983	0.452	63	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:2:1:	N-3:S-2:S-1:	C-4:C-3:	C-3:N-2:H-1:	C(NHN)(SC)(S)	S(CC[6]HH)(CNS)	N(CSS)(NC)(H)	C(NHN)(SC)(S)	S(CC[6]HH)(CNS)	N(CSS)(NC)(H)	112.3850	0.000	1	112.3850	0.000	1	113.1983	0.452	63	113.1983	0.452	63	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:2:1:	N-3:S-2:S-1:	C-4:C-3:	C-3:N-2:H-1:	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CSS)(NC)(H)	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CSS)(NC)(H)	113.1805	0.724	35	113.1805	0.524	35	113.1983	0.452	63	113.1983	0.452	63	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:2:1:	N-3:S-2:S-1:	C-4:C-3:	C-3:N-2:H-1:	C(NHN)(SC)(S)	S(CH3)(CNS)	N(CSS)(NC)(H)	C(NHN)(SC)(S)	S(CH3)(CNS)	N(CSS)(NC)(H)	113.3701	0.543	19	113.3701	0.295	19	113.1983	0.452	63	113.1983	0.452	63	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:3:1:	N-3:S-2:O-1:	C-4:C-3:	C-3:C-3:H-1:	C(NCH)(SC)(O)	S(CCHH)(CNO)	N(CC[6a]O)(COS)(H)	C(NCH)(SC)(O)	S(CCHH)(CNO)	N(CC[6a]O)(COS)(H)	117.6770	0.000	1	117.6770	0.000	1	115.6843	11.481	3	114.2465	9.264	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:3:1:	N-3:S-2:O-1:	C-4:C-3:	C-3:C-3:H-1:	C(NCH)(SC)(O)	S(CC[6a]CH)(CNO)	N(CCO)(COS)(H)	C(NCH)(SC)(O)	S(CC[6a]CH)(CNO)	N(CCO)(COS)(H)	117.6040	0.000	1	117.6040	0.000	1	115.6843	11.481	3	114.2465	9.264	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:3:1:	N-3:S-2:O-1:	C-4:C-3:	C-3:C-3:H-1:	C(NCH)(SC)(O)	S(CH3)(CNO)	N(CNO)(COS)(H)	C(NCH)(SC)(O)	S(CH3)(CNO)	N(CNO)(COS)(H)	111.7720	0.000	1	111.7720	0.000	1	115.6843	11.481	3	114.2465	9.264	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-3:C-3:H-1:	C(NCH)(SC)(S)	S(CCHH)(CNS)	N(CC[6a]O)(CSS)(H)	C(NCH)(SC)(S)	S(CCHH)(CNS)	N(CC[6a]O)(CSS)(H)	117.0585	0.162	2	117.0585	0.026	2	117.0585	0.026	2	114.2465	9.264	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-3:N-3:H-1:	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CSS)(NCH)(H)	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CSS)(NCH)(H)	110.9450	0.000	1	110.9450	0.000	1	112.7795	10.447	6	114.2465	9.264	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-3:N-3:H-1:	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CSS)(NHH)(H)	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CSS)(NHH)(H)	116.2810	3.924	2	116.2810	15.401	2	112.7795	10.447	6	114.2465	9.264	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-3:N-3:H-1:	C(NHN)(SC)(S)	S(CH3)(CNS)	N(CSS)(NCH)(H)	C(NHN)(SC)(S)	S(CH3)(CNS)	N(CSS)(NCH)(H)	111.0567	0.143	3	111.0567	0.020	3	112.7795	10.447	6	114.2465	9.264	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	3:3:1:	N-3:S-2:S-1:	C-4:C-3:	N-3:C-3:H-1:	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(NC[6a]H)(CSS)(H)	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	N(NC[6a]H)(CSS)(H)	113.6785	0.610	2	113.6785	0.372	2	113.6785	0.372	2	114.2465	9.264	13	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:1:	N-3:S-2:H-1:	C-4:C-3:	C-4:C-3:O-1:	C(NCO)(SC)(H)	S(CCHH)(CHN)	N(CHHS)(CHS)(O)	C(NCO)(SC)(H)	S(CCHH)(CHN)	N(CHHS)(CHS)(O)	118.4860	0.000	1	118.4860	0.000	1	118.4860	0.000	1	112.3097	7.957	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:1:	N-3:S-2:O-1:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)(SC)(O)	S(CC[6a]CH)(CNO)	N(CCHH)(COS)(H)	C(NCH)(SC)(O)	S(CC[6a]CH)(CNO)	N(CCHH)(COS)(H)	112.4360	0.000	1	112.4360	0.000	1	112.4360	0.000	1	112.3097	7.957	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)(SC)(S)	S(CCHH)(CNS)	N(CCCH)(CSS)(H)	C(NCH)(SC)(S)	S(CCHH)(CNS)	N(CCCH)(CSS)(H)	111.2380	0.000	1	111.2380	0.000	1	111.0492	0.409	5	112.3097	7.957	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)(SC)(S)	S(CC[6a]HH)(CNS)	N(CCCH)(CSS)(H)	C(NCH)(SC)(S)	S(CC[6a]HH)(CNS)	N(CCCH)(CSS)(H)	111.4880	0.000	1	111.4880	0.000	1	111.0492	0.409	5	112.3097	7.957	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)(SC)(S)	S(CC[6a]HH)(CNS)	N(CCHH)(CSS)(H)	C(NCH)(SC)(S)	S(CC[6a]HH)(CNS)	N(CCHH)(CSS)(H)	111.4020	0.000	1	111.4020	0.000	1	111.0492	0.409	5	112.3097	7.957	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)(SC)(S)	S(CH3)(CNS)	N(CCCH)(CSS)(H)	C(NCH)(SC)(S)	S(CH3)(CNS)	N(CCCH)(CSS)(H)	111.1920	0.000	1	111.1920	0.000	1	111.0492	0.409	5	112.3097	7.957	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:1:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)(SC)(S)	S(CHHS)(CNS)	N(CH3)(CSS)(H)	C(NCH)(SC)(S)	S(CHHS)(CNS)	N(CH3)(CSS)(H)	109.9260	0.000	1	109.9260	0.000	1	111.0492	0.409	5	112.3097	7.957	7	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:2:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:N-2:	C(NCN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CH3)(CSS)(NC)	C(NCN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CH3)(CSS)(NC)	112.8700	0.000	1	112.8700	0.000	1	112.3230	0.312	4	112.3230	0.312	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:2:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:N-2:	C(NCN)(SC)(S)	S(CH3)(CNS)	N(CH3)(CSS)(NC)	C(NCN)(SC)(S)	S(CH3)(CNS)	N(CH3)(CSS)(NC)	112.1407	0.519	3	112.1407	0.269	3	112.3230	0.312	4	112.3230	0.312	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:N-3:	C(NCN)(SC)(S)	S(CCHH)(CNS)	N(CH3)(CSS)(NCH)	C(NCN)(SC)(S)	S(CCHH)(CNS)	N(CH3)(CSS)(NCH)	112.1200	0.000	1	112.1200	0.000	1	112.4623	0.321	3	112.4623	0.321	3	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:3:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:N-3:	C(NCN)(SC)(S)	S(CH3)(CNS)	N(CH3)(CSS)(NCH)	C(NCN)(SC)(S)	S(CH3)(CNS)	N(CH3)(CSS)(NCH)	112.6335	0.682	2	112.6335	0.466	2	112.4623	0.321	3	112.4623	0.321	3	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:O-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(O)	S(CC[5a]C[6a]H)(CNO)	N(CH3)2(COS)	C(NCC)(SC)(O)	S(CC[5a]C[6a]H)(CNO)	N(CH3)2(COS)	114.7370	0.000	1	114.7370	0.000	1	114.9770	0.115	2	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:O-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(O)	S(CC[6a]HH)(CNO)	N(CH3)2(COS)	C(NCC)(SC)(O)	S(CC[6a]HH)(CNO)	N(CH3)2(COS)	115.2170	0.000	1	115.2170	0.000	1	114.9770	0.115	2	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CCCH)(CNS)	N(CH3)2(CSS)	C(NCC)(SC)(S)	S(CCCH)(CNS)	N(CH3)2(CSS)	112.3840	0.690	3	112.3840	0.477	3	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CCHH)(CNS)	N(CCHH)2(CSS)	C(NCC)(SC)(S)	S(CCHH)(CNS)	N(CCHH)2(CSS)	113.4650	0.235	2	113.4650	0.055	2	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CCHH)(CNS)	N(CH3)2(CSS)	C(NCC)(SC)(S)	S(CCHH)(CNS)	N(CH3)2(CSS)	113.2165	0.213	2	113.2165	0.045	2	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CCHS)(CNS)	N(CH3)2(CSS)	C(NCC)(SC)(S)	S(CCHS)(CNS)	N(CH3)2(CSS)	112.6573	0.461	6	112.6573	0.213	6	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CC[4]CH)(CNS)	N(CCHH)2(CSS)	C(NCC)(SC)(S)	S(CC[4]CH)(CNS)	N(CCHH)2(CSS)	113.0450	0.000	1	113.0450	0.000	1	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CC[6]CH)(CNS)	N(CCHH)2(CSS)	C(NCC)(SC)(S)	S(CC[6]CH)(CNS)	N(CCHH)2(CSS)	113.3140	0.000	1	113.3140	0.000	1	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CC[6a]CH)(CNS)	N(CH3)2(CSS)	C(NCC)(SC)(S)	S(CC[6a]CH)(CNS)	N(CH3)2(CSS)	112.9830	0.000	1	112.9830	0.000	1	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	N(CCHH)2(CSS)	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	N(CCHH)2(CSS)	113.2435	0.565	4	113.2435	0.319	4	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	N(CC[6a]HH)2(CSS)	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	N(CC[6a]HH)2(CSS)	114.1100	0.000	1	114.1100	0.000	1	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	N(CH3)2(CSS)	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	N(CH3)2(CSS)	113.1300	0.262	2	113.1300	0.068	2	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CHHS)(CNS)	N(CCHH)2(CSS)	C(NCC)(SC)(S)	S(CHHS)(CNS)	N(CCHH)2(CSS)	113.1370	0.436	2	113.1370	0.190	2	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:1:	4:3:	4:4:3:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(S)	S(CN[6a]HH)(CNS)	N(CCCH)2(CSS)	C(NCC)(SC)(S)	S(CN[6a]HH)(CNS)	N(CCCH)2(CSS)	113.0450	0.000	1	113.0450	0.000	1	113.0178	0.293	26	113.1578	0.540	28	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:2:	4:3:1:	N-3:N-2:S-2:	C-3:S-2:	C-4:C-3:H-1:	C(NCH)(NN)(SS)	S(CNN)(SC)	N(CCHH)(CNS)(H)	C(NCH)(NN)(SS)	S(CNN)(SC)	N(CCHH)(CNS)(H)	120.2120	0.898	2	120.2120	0.806	2	120.2120	0.806	2	120.2120	0.806	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:3:	3:3:3:	N-3:N-2:S-2:	C[6a]-3:C-3:	C[6a]-3:C-3:C-3:	C(NC[6a]C)(NC[6a])(SC[6a])	S(C[6a]C[6a]2)(CNN)	N(C[6a]C[6a]2)(CCO)(CNS)	C(NC[6a]C)(NC[6a])(SC[6a])	S(C[6a]C[6a]2)(CNN)	N(C[6a]C[6a]2)(CCO)(CNS)	110.3410	0.000	1	110.3410	0.000	1	110.3410	0.000	1	110.3410	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	3:3:	4:4:3:	N-3:S-2:S-2:	C-3:C-3:	C-4:C-4:C-3:	C(NCC)(SCu)(SC)	S(CNS)(CPP)	N(CH3)2(CSS)	C(NCC)(SCu)(SC)	S(CNS)(CPP)	N(CH3)2(CSS)	114.0750	0.000	1	114.0750	0.000	1	114.0750	0.000	1	114.0750	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:1:1:	N-3:N-2:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)(NH)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	C(NHH)(NH)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	119.1790	3.514	2	119.1790	12.350	2	119.0523	10.909	6	119.0523	10.909	6	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:1:1:	N-3:N-2:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)(NN)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	C(NHH)(NN)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	120.3500	0.000	1	120.3500	0.000	1	119.0523	10.909	6	119.0523	10.909	6	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:1:1:	N-3:N-2:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)(NN)(SC)	S(CH3)(CNN)	N(CNS)(H)2	C(NHH)(NN)(SC)	S(CH3)(CNN)	N(CNS)(H)2	118.5353	4.454	3	118.5353	19.839	3	119.0523	10.909	6	119.0523	10.909	6	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:1:	N-3:N-2:S-2:	C-4:C-3:	C-3:C-3:H-1:	C(NCH)(NN)(SC)	S(CH3)(CNN)	N(CCH)(CNS)(H)	C(NCH)(NN)(SC)	S(CH3)(CNN)	N(CCH)(CNS)(H)	118.0610	0.000	1	118.0610	0.000	1	118.0610	0.000	1	117.7168	8.352	5	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:1:	N-3:N-2:S-2:	C-4:C-3:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(NC)(SC)	S(CH3)(CNN)	N(C[6a]C[6a]2)(CNS)(H)	C(NC[6a]H)(NC)(SC)	S(CH3)(CNN)	N(C[6a]C[6a]2)(CNS)(H)	121.5570	0.000	1	121.5570	0.000	1	121.5570	0.000	1	117.7168	8.352	5	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:1:	N-3:S-2:N-2:	In[5]-4:C-3:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(SIn[5])(NN)	S(In[5]N[5,6]N[5]Cl)(CNN)	N(C[6a]C[6a]2)(CNS)(H)	C(NC[6a]H)(SIn[5])(NN)	S(In[5]N[5,6]N[5]Cl)(CNN)	N(C[6a]C[6a]2)(CNS)(H)	113.4280	0.000	1	113.4280	0.000	1	113.4280	0.000	1	117.7168	8.352	5	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:3:1:	N-3:S-2:S-2:	C-4:C-3:	N-3:C-3:H-1:	C(NHN)(SZn)(SC)	S(CH3)(CNS)	N(NZnC)(CSS)(H)	C(NHN)(SZn)(SC)	S(CH3)(CNS)	N(NZnC)(CSS)(H)	117.7690	0.376	2	117.7690	0.142	2	117.7690	0.142	2	117.7168	8.352	5	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	3:4:3:	N-3:S-2:S-2:	C-4:C-3:	N-3:C-4:C-3:	C(NCN)(STc)(SC)	S(CH3)(CNS)	N(NTcC)(CH3)(CSS)	C(NCN)(STc)(SC)	S(CH3)(CNS)	N(NTcC)(CH3)(CSS)	118.1040	0.000	1	118.1040	0.000	1	118.1040	0.000	1	118.1040	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	4:3:1:	N-3:N-2:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)(NC)(SC)	S(CH3)(CNN)	N(CC[6a]HH)(CNS)(H)	C(NCH)(NC)(SC)	S(CH3)(CNN)	N(CC[6a]HH)(CNS)(H)	122.1970	0.000	1	122.1970	0.000	1	122.1970	0.000	1	122.1970	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	4:4:3:	N-3:S-2:S-2:	C-4:C-3:	C-4:C-4:C-3:	C(NCC)(SC)(SW)	S(CCCW)(CNS)	N(CH3)2(CSS)	C(NCC)(SC)(SW)	S(CCCW)(CNS)	N(CH3)2(CSS)	118.0190	0.000	1	118.0190	0.000	1	118.0190	0.000	1	116.3787	1.443	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	4:4:3:	N-3:S-2:S-2:	C-4:C-3:	N-4:C-4:C-3:	C(NCN)(SCu)(SC)	S(CH3)(CNS)	N(NCuHH)(CH3)(CSS)	C(NCN)(SCu)(SC)	S(CH3)(CNS)	N(NCuHH)(CH3)(CSS)	115.4815	0.071	2	115.4815	0.005	2	115.4815	0.005	2	116.3787	1.443	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:2:2:	4:3:	4:4:3:	N-3:S-2:S-2:	Ge-4:C-3:	C-4:C-4:C-3:	C(NCC)(SGe)(SRu)	S(GeC[6a]2Ru)(CNS)	N(CH3)2(CSS)	C(NCC)(SGe)(SRu)	S(GeC[6a]2Ru)(CNS)	N(CH3)2(CSS)	116.5330	0.000	1	116.5330	0.000	1	116.5330	0.000	1	116.3787	1.443	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:1:	3:1:1:	C[6a]-3:N-3:S-2:	C-3:O-1:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(NHH)(SO)	S(CC[6a]N)(O)	N(CC[6a]S)(H)2	C(C[6a]C[6a]2)(NHH)(SO)	S(CC[6a]N)(O)	N(CC[6a]S)(H)2	121.1145	2.627	2	121.1145	6.901	2	121.1145	6.901	2	118.9536	43.235	18	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:1:	3:1:1:	N-3:N-3:S-2:	C-3:H-1:	C-3:H-1:H-1:	C(NHH)2(SH)	S(CNN)(H)	N(CNS)(H)2	C(NHH)2(SH)	S(CNN)(H)	N(CNS)(H)2	117.6676	7.984	10	117.6676	63.744	10	117.6676	63.744	10	118.9536	43.235	18	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:1:	3:1:1:	N-3:N-3:S-2:	C-3:I-1:	C-3:H-1:H-1:	C(NHH)2(SI)	S(CNN)(I)	N(CNS)(H)2	C(NHH)2(SI)	S(CNN)(I)	N(CNS)(H)2	120.3768	4.824	6	120.3768	23.273	6	120.3768	23.273	6	118.9536	43.235	18	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:1:	3:3:1:	C[6a]-3:N-3:S-2:	C-3:O-1:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(SO)	S(CC[6a]N)(O)	N(CC[6a]S)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(SO)	S(CC[6a]N)(O)	N(CC[6a]S)(COO)(H)	116.8977	1.726	3	116.8977	2.980	3	116.8977	2.980	3	116.4753	2.701	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:1:	3:3:1:	N-3:C-3:S-2:	C-3:H-1:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(CCC)(SH)	S(CCN)(H)	N(C[6a]C[6a]2)(CCS)(H)	C(NC[6a]H)(CCC)(SH)	S(CCN)(H)	N(C[6a]C[6a]2)(CCS)(H)	115.2080	0.000	1	115.2080	0.000	1	115.2080	0.000	1	116.4753	2.701	4	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:1:	4:3:1:	N-3:N-3:S-2:	C-3:I-1:	C-4:C-3:H-1:	C(NCH)2(SI)	S(CNN)(I)	N(CH3)(CNS)(H)	C(NCH)2(SI)	S(CNN)(I)	N(CH3)(CNS)(H)	120.2810	3.445	2	120.2810	11.868	2	120.2810	11.868	2	120.2810	11.868	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:1:	4:4:3:	C-3:N-3:S-2:	C-3:I-1:	C-4:C-4:C-3:	C(CNS)(NCC)(SI)	S(CCN)(I)	N(CCHH)(CH3)(CCS)	C(CNS)(NCC)(SI)	S(CCN)(I)	N(CCHH)(CH3)(CCS)	121.2510	0.000	1	121.2510	0.000	1	121.2510	0.000	1	120.0720	14.281	3	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:1:	4:4:3:	N-3:N-3:S-2:	C-3:Se-1:	C-4:C-4:C-3:	C(NCC)2(SSe)	S(CNN)(Se)	N(CH3)2(CNS)	C(NCC)2(SSe)	S(CNN)(Se)	N(CH3)2(CNS)	119.4825	5.146	2	119.4825	26.477	2	119.4825	26.477	2	120.0720	14.281	3	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:2:	3:1:1:	N-3:N-3:S-2:	C-3:S-2:	C-3:H-1:H-1:	C(NCH)(NHH)(SS)	S(CNN)(SC)	N(CNS)(H)2	C(NCH)(NHH)(SS)	S(CNN)(SC)	N(CNS)(H)2	123.9580	0.000	1	123.9580	0.000	1	118.8349	19.987	17	118.8349	19.987	17	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:2:	3:1:1:	N-3:N-3:S-2:	C-3:S-2:	C-3:H-1:H-1:	C(NHH)2(SS)	S(CNN)(SC)	N(CNS)(H)2	C(NHH)2(SS)	S(CNN)(SC)	N(CNS)(H)2	118.5147	4.411	16	118.5147	19.461	16	118.8349	19.987	17	118.8349	19.987	17	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:2:	4:3:1:	N-3:N-3:S-2:	C-3:S-2:	C-4:C-3:H-1:	C(NCH)(NHH)(SS)	S(CNN)(SC)	N(CH3)(CNS)(H)	C(NCH)(NHH)(SS)	S(CNN)(SC)	N(CH3)(CNS)(H)	112.9460	0.000	1	112.9460	0.000	1	112.9460	0.000	1	112.9460	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:4:	3:3:1:	C[6]-3:N-3:S-2:	C-3:C-4:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(NC[6a]H)(SC)	S(CC[6]N)(CH3)	N(C[6a]C[6a]2)(CC[6]S)(H)	C(C[6]C[6]2)(NC[6a]H)(SC)	S(CC[6]N)(CH3)	N(C[6a]C[6a]2)(CC[6]S)(H)	114.0205	0.373	2	114.0205	0.139	2	114.0205	0.139	2	114.0205	0.139	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:4:	3:3:4:	C[6a]-3:N-3:S-2:	C-3:C-4:	C-3:O-3:C-4:	C(C[6a]C[6a]2)(NCO)(SC)	S(CC[6a]N)(CH3)	N(CC[6a]S)(ONi2)(CH3)	C(C[6a]C[6a]2)(NCO)(SC)	S(CC[6a]N)(CH3)	N(CC[6a]S)(ONi2)(CH3)	115.1660	0.000	1	115.1660	0.000	1	115.1660	0.000	1	115.1660	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	3:4:	3:4:1:	C[6]-3:N-3:S-2:	C-3:C-4:	C-3:C-4:H-1:	C(C[6]C[6]2)(NCH)(SC)	S(CC[6]N)(CH3)	N(CC[6]S)(CH3)(H)	C(C[6]C[6]2)(NCH)(SC)	S(CC[6]N)(CH3)	N(CC[6]S)(CH3)(H)	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:1:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)(NHN)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	C(NHH)(NHN)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	124.0720	0.000	1	124.0720	0.000	1	119.4621	15.476	39	119.4621	15.476	39	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:1:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)(NHN)(SC)	S(CH3)(CNN)	N(CNS)(H)2	C(NHH)(NHN)(SC)	S(CH3)(CNN)	N(CNS)(H)2	124.7430	0.000	1	124.7430	0.000	1	119.4621	15.476	39	119.4621	15.476	39	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:1:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)2(SC)	S(CCHH)(CNN)	N(CNS)(H)2	C(NHH)2(SC)	S(CCHH)(CNN)	N(CNS)(H)2	119.4962	4.583	6	119.4962	21.007	6	119.4621	15.476	39	119.4621	15.476	39	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:1:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)2(SC)	S(CC[6]HH)(CNN)	N(CNS)(H)2	C(NHH)2(SC)	S(CC[6]HH)(CNN)	N(CNS)(H)2	119.0150	6.033	2	119.0150	36.398	2	119.4621	15.476	39	119.4621	15.476	39	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:1:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)2(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	C(NHH)2(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	119.1687	3.715	27	119.1687	13.805	27	119.4621	15.476	39	119.4621	15.476	39	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:1:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)2(SC)	S(CH3)(CNN)	N(CNS)(H)2	C(NHH)2(SC)	S(CH3)(CNN)	N(CNS)(H)2	118.8210	5.920	2	118.8210	35.045	2	119.4621	15.476	39	119.4621	15.476	39	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:2:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:N-2:H-1:	C(NHH)(NHN)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(NC)(H)	C(NHH)(NHN)(SC)	S(CC[6a]HH)(CNN)	N(CNS)(NC)(H)	114.0580	0.000	1	114.0580	0.000	1	114.6525	0.707	2	114.6525	0.707	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:2:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:N-2:H-1:	C(NHH)(NHN)(SC)	S(CH3)(CNN)	N(CNS)(NC)(H)	C(NHH)(NHN)(SC)	S(CH3)(CNN)	N(CNS)(NC)(H)	115.2470	0.000	1	115.2470	0.000	1	114.6525	0.707	2	114.6525	0.707	2	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:3:1:	C-3:N-3:S-2:	C-4:C-3:	C[6a]-3:C-3:H-1:	C(CN[5a]C)(NC[6a]H)(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)(H)	C(CN[5a]C)(NC[6a]H)(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)(H)	122.9140	0.000	1	122.9140	0.000	1	122.9140	0.000	1	120.0955	11.795	11	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:3:1:	N-3:C-3:S-2:	C-4:C-3:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(CCC)(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)(H)	C(NC[6a]H)(CCC)(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)(H)	115.4300	0.000	1	115.4300	0.000	1	120.5474	7.593	9	120.0955	11.795	11	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:3:1:	N-3:C-3:S-2:	C-4:C-3:	C[6a]-3:C-3:H-1:	C(NC[6a]H)(CCS)(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)(H)	C(NC[6a]H)(CCS)(SC)	S(CH3)(CCN)	N(C[6a]C[6a]2)(CCS)(H)	121.1871	2.114	8	121.1871	4.469	8	120.5474	7.593	9	120.0955	11.795	11	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	3:3:1:	N-3:N-3:S-2:	C-4:C-3:	N-3:C-3:H-1:	C(NFeH)(NHN)(SC)	S(CCHH)(CNN)	N(NFeC)(CNS)(H)	C(NFeH)(NHN)(SC)	S(CCHH)(CNN)	N(NFeC)(CNS)(H)	113.2090	0.000	1	113.2090	0.000	1	113.2090	0.000	1	120.0955	11.795	11	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	C-3:N-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(CCC)(NCH)(SC)	S(CH3)(CCN)	N(CC[6a]HH)(CCS)(H)	C(CCC)(NCH)(SC)	S(CH3)(CCN)	N(CC[6a]HH)(CCS)(H)	114.2830	0.000	1	114.2830	0.000	1	115.4714	1.217	5	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	C-3:N-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(CCS)(NCH)(SC)	S(CH3)(CCN)	N(CCHH)(CCS)(H)	C(CCS)(NCH)(SC)	S(CH3)(CCN)	N(CCHH)(CCS)(H)	115.6825	1.678	2	115.6825	2.816	2	115.4714	1.217	5	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	C-3:N-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(CCS)(NCH)(SC)	S(CH3)(CCN)	N(CH3)(CCS)(H)	C(CCS)(NCH)(SC)	S(CH3)(CCN)	N(CH3)(CCS)(H)	116.2140	0.000	1	116.2140	0.000	1	115.4714	1.217	5	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	C-3:N-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(CHN)(NCH)(SC)	S(CH3)(CCN)	N(CH3)(CCS)(H)	C(CHN)(NCH)(SC)	S(CH3)(CCN)	N(CH3)(CCS)(H)	115.4950	0.000	1	115.4950	0.000	1	115.4714	1.217	5	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	C-3:N-3:S-2:	C-4:C-3:	S-4:C-3:H-1:	C(CCC)(NHS)(SC)	S(CH3)(CCN)	N(SC[6a]OO)(CCS)(H)	C(CCC)(NHS)(SC)	S(CH3)(CCN)	N(SC[6a]OO)(CCS)(H)	118.1430	0.000	1	118.1430	0.000	1	118.1430	0.000	1	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	N-3:N-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)2(SC)	S(CCHH)(CNN)	N(CCCH)(CNS)(H)	C(NCH)2(SC)	S(CCHH)(CNN)	N(CCCH)(CNS)(H)	118.1470	1.855	4	118.1470	3.440	4	118.5115	5.135	12	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	N-3:N-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)2(SC)	S(CCHH)(CNN)	N(CC[6]HH)(CNS)(H)	C(NCH)2(SC)	S(CCHH)(CNN)	N(CC[6]HH)(CNS)(H)	118.5335	0.426	2	118.5335	0.182	2	118.5115	5.135	12	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	N-3:N-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)2(SC)	S(CCHH)(CNN)	N(CC[6a]CH)(CNS)(H)	C(NCH)2(SC)	S(CCHH)(CNN)	N(CC[6a]CH)(CNS)(H)	118.9670	1.863	4	118.9670	3.471	4	118.5115	5.135	12	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	N-3:N-3:S-2:	C-4:C-3:	C-4:C-3:H-1:	C(NCH)2(SC)	S(CH3)(CNN)	N(CCHH)(CNS)(H)	C(NCH)2(SC)	S(CH3)(CNN)	N(CCHH)(CNS)(H)	118.3075	5.841	2	118.3075	34.122	2	118.5115	5.135	12	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:3:2:	4:3:	4:3:1:	N-3:N-3:S-2:	C-4:C-3:	N-4:C-3:H-1:	C(NZnH)(NHN)(SC)	S(CH3)(CNN)	N(NZnHH)(CNS)(H)	C(NZnH)(NHN)(SC)	S(CH3)(CNN)	N(NZnHH)(CNS)(H)	111.9025	0.721	2	111.9025	0.519	2	111.9025	0.519	2	117.0722	8.113	20	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP2	C	S	N	3:4:2:	4:3:	6:3:1:	N-3:C-4:S-2:	C-4:C-3:	B[3x3,3x5,12x6]-6:C-3:H-1:	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	S(CCHH)(CCN)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2H)(CCS)(H)	C(NB[3x3,3x5,12x6]H)(CCHH)(SC)	S(CCHH)(CCN)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2H)(CCS)(H)	117.0380	0.000	1	117.0380	0.000	1	117.0380	0.000	1	117.0380	0.000	1	115.9390	16.463	339	115.9390	16.463	339
930	909	956	0:SP2_SP2_SP3	C	S	N	2:3:2:	4:3:	4:3:2:	N-2:N-3:S-2:	C-4:C-3:	C-4:C-3:N-2:	C(NC[5a])(NCN)(SC)	S(CH3)(CNN)	N(CH3)(CNS)(NC)	C(NC[5a])(NCN)(SC)	S(CH3)(CNN)	N(CH3)(CNS)(NC)	115.9390	0.000	1	115.9390	0.000	1	115.9390	0.000	1	115.9390	0.000	1	116.7318	16.927	5	116.7318	16.927	5
930	909	956	0:SP2_SP2_SP3	C	S	N	3:2:1:	4:3:	4:3:2:	N-3:S-2:S-1:	C-4:C-3:	C-4:C-3:N-2:	C(NCN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CH3)(CSS)(NC)	C(NCN)(SC)(S)	S(CC[6a]HH)(CNS)	N(CH3)(CSS)(NC)	111.6890	0.000	1	111.6890	0.000	1	111.6890	0.000	1	111.6890	0.000	1	116.7318	16.927	5	116.7318	16.927	5
930	909	956	0:SP2_SP2_SP3	C	S	N	3:2:2:	4:3:	3:3:1:	N-3:N-2:S-2:	C-4:C-3:	C[5a]-3:C-3:H-1:	C(NC[5a]H)(NC)(SC)	S(CH3)(CNN)	N(C[5a]C[5a]2)(CNS)(H)	C(NC[5a]H)(NC)(SC)	S(CH3)(CNN)	N(C[5a]C[5a]2)(CNS)(H)	115.5470	0.000	1	115.5470	0.000	1	115.5470	0.000	1	115.5470	0.000	1	116.7318	16.927	5	116.7318	16.927	5
930	909	956	0:SP2_SP2_SP3	C	S	N	3:3:2:	4:3:	3:1:1:	C-3:N-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(CCC)(NHH)(SC)	S(CCHH)(CCN)	N(CCS)(H)2	C(CCC)(NHH)(SC)	S(CCHH)(CCN)	N(CCS)(H)2	117.4490	0.000	1	117.4490	0.000	1	117.4490	0.000	1	120.2420	15.602	2	116.7318	16.927	5	116.7318	16.927	5
930	909	956	0:SP2_SP2_SP3	C	S	N	3:3:2:	4:3:	3:1:1:	N-3:N-3:S-2:	C-4:C-3:	C-3:H-1:H-1:	C(NHH)2(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	C(NHH)2(SC)	S(CC[6a]HH)(CNN)	N(CNS)(H)2	123.0350	0.000	1	123.0350	0.000	1	123.0350	0.000	1	120.2420	15.602	2	116.7318	16.927	5	116.7318	16.927	5
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	3:2:	3:	O-2:S-2:S-1:	C-3:S-2:	C-3:	C(OC)(SS)(S)	S(COS)(SC)	S(COS)	C(OC)(SS)(S)	S(COS)(SC)	S(COS)	115.6975	0.449	4	115.6975	0.201	4	115.6975	0.201	4	115.6975	0.201	4	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	3:3:	3:	S-2:S-2:S-1:	C-3:C-3:	C-3:	C(SC)2(S)	S(CSS)2	S(CSS)	C(SC)2(S)	S(CSS)2	S(CSS)	125.3530	0.559	2	125.3530	0.312	2	125.3530	0.312	2	124.7598	17.616	5	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	3:3:	3:	S-2:S-2:S-1:	C[5a]-3:C-3:	C-3:	C(SC[5a])2(S)	S(C[5a]N[5a]S[5a])(CSS)	S(CSS)	C(SC[5a])2(S)	S(C[5a]N[5a]S[5a])(CSS)	S(CSS)	124.3643	5.873	3	124.3643	34.489	3	124.3643	34.489	3	124.7598	17.616	5	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	N-2:S-2:S-1:	C-4:C-3:	C-3:	C(NN)(SC)(S)	S(CC[6]HH)(CNS)	S(CNS)	C(NN)(SC)(S)	S(CC[6]HH)(CNS)	S(CNS)	113.7550	0.000	1	113.7550	0.000	1	118.5840	46.638	2	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	N-2:S-2:S-1:	C-4:C-3:	C-3:	C(NN)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	C(NN)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	123.4130	0.000	1	123.4130	0.000	1	118.5840	46.638	2	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	O-2:S-2:S-1:	C-4:C-3:	C-3:	C(OC)(SC)(S)	S(CCCH)(COS)	S(COS)	C(OC)(SC)(S)	S(CCCH)(COS)	S(COS)	126.4590	0.000	1	126.4590	0.000	1	125.7035	8.278	8	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	O-2:S-2:S-1:	C-4:C-3:	C-3:	C(OC)(SC)(S)	S(CCHH)(COS)	S(COS)	C(OC)(SC)(S)	S(CCHH)(COS)	S(COS)	126.3407	0.271	3	126.3407	0.073	3	125.7035	8.278	8	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	O-2:S-2:S-1:	C-4:C-3:	C-3:	C(OC)(SC)(S)	S(CC[6a]CH)(COS)	S(COS)	C(OC)(SC)(S)	S(CC[6a]CH)(COS)	S(COS)	118.6820	0.000	1	118.6820	0.000	1	125.7035	8.278	8	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	O-2:S-2:S-1:	C-4:C-3:	C-3:	C(OC[5])(SC)(S)	S(CH3)(COS)	S(COS)	C(OC[5])(SC)(S)	S(CH3)(COS)	S(COS)	126.9550	0.000	1	126.9550	0.000	1	125.7035	8.278	8	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	O-2:S-2:S-1:	C-4:C-3:	C-3:	C(OC[6])(SC)(S)	S(CH3)(COS)	S(COS)	C(OC[6])(SC)(S)	S(CH3)(COS)	S(COS)	127.2550	0.571	2	127.2550	0.326	2	125.7035	8.278	8	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:O-2:S-1:	C[3x4]-4:C-3:	C-3:	C(SC[3x4])(OC)(S)	S(C[3x4]C[4,4]3)(COS)	S(COS)	C(SC[3x4])(OC)(S)	S(C[3x4]C[4,4]3)(COS)	S(COS)	119.9230	0.000	1	119.9230	0.000	1	119.9230	0.000	1	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:O-2:S-1:	C[5]-4:C-3:	C-3:	C(SC[5])(OC)(S)	S(C[5]C[5,6a]C[5]H)(COS)	S(COS)	C(SC[5])(OC)(S)	S(C[5]C[5,6a]C[5]H)(COS)	S(COS)	118.1420	0.000	1	118.1420	0.000	1	118.1420	0.000	1	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:O-2:S-1:	Ga[4]-4:C-3:	C-3:	C(SGa[4])(OC)(S)	S(Ga[4]S[4]2S)(COS)	S(COS)	C(SGa[4])(OC)(S)	S(Ga[4]S[4]2S)(COS)	S(COS)	120.2445	0.203	2	120.2445	0.041	2	120.2445	0.041	2	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:S-2:S-1:	C-4:C-3:	C-3:	C(SC)2(S)	S(CC3)(CSS)	S(CSS)	C(SC)2(S)	S(CC3)(CSS)	S(CSS)	126.5317	0.212	3	126.5317	0.045	3	125.6720	18.754	16	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:S-2:S-1:	C-4:C-3:	C-3:	C(SC)2(S)	S(CCCH)(CSS)	S(CSS)	C(SC)2(S)	S(CCCH)(CSS)	S(CSS)	126.1700	0.000	1	126.1700	0.000	1	125.6720	18.754	16	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:S-2:S-1:	C-4:C-3:	C-3:	C(SC)2(S)	S(CCHH)(CSS)	S(CSS)	C(SC)2(S)	S(CCHH)(CSS)	S(CSS)	126.4349	0.475	7	126.4349	0.226	7	125.6720	18.754	16	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:S-2:S-1:	C-4:C-3:	C-3:	C(SC)2(S)	S(CC[6a]CH)(CSS)	S(CSS)	C(SC)2(S)	S(CC[6a]CH)(CSS)	S(CSS)	127.3430	0.000	1	127.3430	0.000	1	125.6720	18.754	16	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:S-2:S-1:	C-4:C-3:	C-3:	C(SC)2(S)	S(CC[6a]HH)(CSS)	S(CSS)	C(SC)2(S)	S(CC[6a]HH)(CSS)	S(CSS)	127.6290	1.476	3	127.6290	2.179	3	125.6720	18.754	16	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:2:1:	4:3:	3:	S-2:S-2:S-1:	C-4:C-3:	C-3:	C(SRu)(SC)(S)	S(CHPS)(CSS)	S(CSS)	C(SRu)(SC)(S)	S(CHPS)(CSS)	S(CSS)	109.7130	0.000	1	109.7130	0.000	1	125.6720	18.754	16	124.4034	20.235	30	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:3:1:	3:3:	3:	S-2:N-3:S-1:	C[6a]-3:C-3:	C-3:	C(SC[6a])(NCC)(S)	S(C[6a]C[6a]2)(CNS)	S(CNS)	C(SC[6a])(NCC)(S)	S(C[6a]C[6a]2)(CNS)	S(CNS)	119.1660	0.000	1	119.1660	0.000	1	119.1660	0.000	1	119.1660	0.000	1	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:3:1:	4:3:	3:	S-2:N-3:S-1:	C[5]-4:C-3:	C-3:	C(SC[5])(NCH)(S)	S(C[5]C[5]N[5]H)(CNS)	S(CNS)	C(SC[5])(NCH)(S)	S(C[5]C[5]N[5]H)(CNS)	S(CNS)	124.8290	0.000	1	124.8290	0.000	1	124.8290	0.000	1	123.6467	1.052	3	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:3:1:	4:3:	3:	S-2:N-3:S-1:	C[6]-4:C-3:	C-3:	C(SC[6])(NCC)(S)	S(C[6]C[6]2H)(CNS)	S(CNS)	C(SC[6])(NCC)(S)	S(C[6]C[6]2H)(CNS)	S(CNS)	122.9990	0.000	1	122.9990	0.000	1	123.0555	0.006	2	123.6467	1.052	3	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:3:1:	4:3:	3:	S-2:N-3:S-1:	C[6]-4:C-3:	C-3:	C(SC[6])(NCC)(S)	S(C[6]C[6]O[6]H)(CNS)	S(CNS)	C(SC[6])(NCC)(S)	S(C[6]C[6]O[6]H)(CNS)	S(CNS)	123.1120	0.000	1	123.1120	0.000	1	123.0555	0.006	2	123.6467	1.052	3	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	2:4:1:	4:3:	3:	S-2:C-4:S-1:	C[4]-4:C-3:	C-3:	C(SC[4])(CCCH)(S)	S(C[4]S[4]2C)(CCS)	S(CCS)	C(SC[4])(CCCH)(S)	S(C[4]S[4]2C)(CCS)	S(CCS)	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	C[5]-3:S-2:S-1:	C-3:S-2:	C-3:	C(C[5]C[5]2)(SS)(S)	S(CC[5]S)(SC)	S(CC[5]S)	C(C[5]C[5]2)(SS)(S)	S(CC[5]S)(SC)	S(CC[5]S)	121.9080	0.041	2	121.9080	0.002	2	121.9080	0.002	2	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	C[6a]-3:S-2:S-1:	C-3:S-2:	C-3:	C(C[6a]C[6a]2)(SS)(S)	S(CC[6a]S)(SC)	S(CC[6a]S)	C(C[6a]C[6a]2)(SS)(S)	S(CC[6a]S)(SC)	S(CC[6a]S)	126.5785	0.866	2	126.5785	0.750	2	126.5785	0.750	2	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	C[6a]-3:S-2:S-1:	C-3:Se-2:	C-3:	C(C[6a]C[6a]2)(SSe)(S)	S(CC[6a]S)(SeS)	S(CC[6a]S)	C(C[6a]C[6a]2)(SSe)(S)	S(CC[6a]S)(SeS)	S(CC[6a]S)	117.8410	0.987	2	117.8410	0.974	2	117.8410	0.974	2	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	N-3:S-2:S-1:	C-3:S-2:	C-3:	C(NCC)(SS)(S)	S(CNS)(SC)	S(CNS)	C(NCC)(SS)(S)	S(CNS)(SC)	S(CNS)	122.1784	0.574	7	122.1784	0.330	7	121.8403	8.985	11	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	N-3:S-2:S-1:	C-3:S-2:	C-3:	C(NCH)(SS)(S)	S(CNS)(SC)	S(CNS)	C(NCH)(SS)(S)	S(CNS)(SC)	S(CNS)	113.2500	0.000	1	113.2500	0.000	1	121.8403	8.985	11	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	N-3:S-2:S-1:	C-3:S-2:	C-3:	C(NC[6a]C)(SS)(S)	S(CNS)(SC)	S(CNS)	C(NC[6a]C)(SS)(S)	S(CNS)(SC)	S(CNS)	123.9147	0.428	3	123.9147	0.183	3	121.8403	8.985	11	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	N-3:S-2:S-1:	C-3:Se-2:	C-3:	C(NCC)(SSe)(S)	S(CNS)(SeS)	S(CNS)	C(NCC)(SSe)(S)	S(CNS)(SeS)	S(CNS)	118.1526	0.763	5	118.1526	0.582	5	118.1526	0.582	5	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	N[5]-3:S-2:S-1:	C-3:S-2:	C-3:	C(N[5]C[5]2)(SS)(S)	S(CN[5]S)(SC)	S(CN[5]S)	C(N[5]C[5]2)(SS)(S)	S(CN[5]S)(SC)	S(CN[5]S)	123.3655	0.677	4	123.3655	0.458	4	123.3655	0.458	4	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	N[5a]-3:S-2:S-1:	C-3:S-2:	C-3:	C(N[5a]C[5a,6a]2)(SS)(S)	S(CN[5a]S)(SC)	S(CN[5a]S)	C(N[5a]C[5a,6a]2)(SS)(S)	S(CN[5a]S)(SC)	S(CN[5a]S)	123.9920	0.000	1	123.9920	0.000	1	123.9920	0.000	1	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:2:	3:	N[6]-3:S-2:S-1:	C-3:S-2:	C-3:	C(N[6]C[6,6a]C[6])(SS)(S)	S(CN[6]S)(SC)	S(CN[6]S)	C(N[6]C[6,6a]C[6])(SS)(S)	S(CN[6]S)(SC)	S(CN[6]S)	121.6390	0.000	1	121.6390	0.000	1	121.6390	0.000	1	121.5269	9.311	28	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:3:	3:	N-3:S-2:S-1:	As-3:C-3:	C-3:	C(NCC)(SAs)(S)	S(AsSS)(CNS)	S(CNS)	C(NCC)(SAs)(S)	S(AsSS)(CNS)	S(CNS)	118.7103	0.392	3	118.7103	0.154	3	118.7103	0.154	3	121.8997	5.409	11	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:3:	3:	N-3:S-2:S-1:	C-3:C-3:	C-3:	C(NCC)(SC)(S)	S(CCC)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CCC)(CNS)	S(CNS)	122.1100	0.000	2	122.1100	0.000	2	122.5023	0.462	3	121.8997	5.409	11	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:3:	3:	N-3:S-2:S-1:	C-3:C-3:	C-3:	C(NCC)(SC)(S)	S(CNS)(CPP)	S(CNS)	C(NCC)(SC)(S)	S(CNS)(CPP)	S(CNS)	123.2870	0.000	1	123.2870	0.000	1	122.5023	0.462	3	121.8997	5.409	11	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:3:	3:	N[6]-3:S-2:S-1:	C-3:C-3:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCH)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCH)	S(CN[6]S)	120.8630	0.000	1	120.8630	0.000	1	120.8630	0.000	1	121.8997	5.409	11	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:3:	3:	P-3:S-2:S-1:	C-3:P-3:	C-3:	C(PCC)(SP)(S)	S(CPS)(PNN)	S(CPS)	C(PCC)(SP)(S)	S(CPS)(PNN)	S(CPS)	123.8823	0.366	3	123.8823	0.134	3	123.8823	0.134	3	121.8997	5.409	11	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:3:	3:	P[5]-3:S-2:S-1:	P[5]-3:C-3:	C-3:	C(P[5]N[5]2)(SP[5])(S)	S(P[5]N[5]2)(CP[5]S)	S(CP[5]S)	C(P[5]N[5]2)(SP[5])(S)	S(P[5]N[5]2)(CP[5]S)	S(CP[5]S)	124.7490	0.000	1	124.7490	0.000	1	124.7490	0.000	1	121.8997	5.409	11	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	C[5]-3:S-2:S-1:	C-3:C-4:	C-3:	C(C[5]C[5]2)(SC)(S)	S(CC[5]S)(CH3)	S(CC[5]S)	C(C[5]C[5]2)(SC)(S)	S(CC[5]S)(CH3)	S(CC[5]S)	120.8285	0.445	2	120.8285	0.198	2	120.8285	0.198	2	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	C[5a]-3:S-2:S-1:	C-3:C-4:	C-3:	C(C[5a]C[5a]2)(SC)(S)	S(CC[5a]S)(CCHH)	S(CC[5a]S)	C(C[5a]C[5a]2)(SC)(S)	S(CC[5a]S)(CCHH)	S(CC[5a]S)	126.7840	0.000	1	126.7840	0.000	1	126.7840	0.000	1	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	C[6]-3:S-2:S-1:	C-3:C-4:	C-3:	C(C[6]C[6]2)(SC)(S)	S(CC[6]S)(CCHH)	S(CC[6]S)	C(C[6]C[6]2)(SC)(S)	S(CC[6]S)(CCHH)	S(CC[6]S)	117.5522	0.944	5	117.5522	0.891	5	119.2560	10.157	7	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	C[6]-3:S-2:S-1:	C-3:C-4:	C-3:	C(C[6]C[6]2)(SC)(S)	S(CC[6]S)(CH3)	S(CC[6]S)	C(C[6]C[6]2)(SC)(S)	S(CC[6]S)(CH3)	S(CC[6]S)	123.5155	2.565	2	123.5155	6.578	2	119.2560	10.157	7	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	C[6a]-3:S-2:S-1:	C-3:C-4:	C-3:	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]S)(CCHH)	S(CC[6a]S)	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]S)(CCHH)	S(CC[6a]S)	123.6397	0.859	3	123.6397	0.738	3	123.4667	0.612	4	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	C[6a]-3:S-2:S-1:	C-3:C-4:	C-3:	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]S)(CHHS)	S(CC[6a]S)	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]S)(CHHS)	S(CC[6a]S)	122.9480	0.000	1	122.9480	0.000	1	123.4667	0.612	4	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	N[5]-3:S-2:S-1:	C-3:C-4:	C-3:	C(N[5]C[5]2)(SC)(S)	S(CN[5]S)(CCCH)	S(CN[5]S)	C(N[5]C[5]2)(SC)(S)	S(CN[5]S)(CCCH)	S(CN[5]S)	124.8300	0.000	1	124.8300	0.000	1	124.2040	0.530	7	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	N[5]-3:S-2:S-1:	C-3:C-4:	C-3:	C(N[5]C[5]2)(SC)(S)	S(CN[5]S)(CCHH)	S(CN[5]S)	C(N[5]C[5]2)(SC)(S)	S(CN[5]S)(CCHH)	S(CN[5]S)	123.8342	0.390	5	123.8342	0.152	5	124.2040	0.530	7	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	N[5]-3:S-2:S-1:	C-3:C-4:	C-3:	C(N[5]C[5]N[5])(SC)(S)	S(CN[5]S)(CH3)	S(CN[5]S)	C(N[5]C[5]N[5])(SC)(S)	S(CN[5]S)(CH3)	S(CN[5]S)	125.4270	0.000	1	125.4270	0.000	1	124.2040	0.530	7	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	N[6]-3:S-2:S-1:	C-3:C-4:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCCH)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCCH)	S(CN[6]S)	121.8020	0.486	2	121.8020	0.237	2	121.7708	0.266	17	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	N[6]-3:S-2:S-1:	C-3:C-4:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCHH)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CCHH)	S(CN[6]S)	121.7697	0.574	13	121.7697	0.330	13	121.7708	0.266	17	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	3:4:	3:	N[6]-3:S-2:S-1:	C-3:C-4:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CHHS)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CN[6]S)(CHHS)	S(CN[6]S)	121.7470	0.245	2	121.7470	0.060	2	121.7708	0.266	17	122.0166	5.196	38	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C-3:S-2:S-1:	C-4:C-3:	C-3:	C(CCC)(SC)(S)	S(CCHH)(CCS)	S(CCS)	C(CCC)(SC)(S)	S(CCHH)(CCS)	S(CCS)	120.5590	0.000	1	120.5590	0.000	1	116.7739	64.786	21	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C-3:S-2:S-1:	C-4:C-3:	C-3:	C(CCH)(SC)(S)	S(CH3)(CCS)	S(CCS)	C(CCH)(SC)(S)	S(CH3)(CCS)	S(CCS)	113.7226	6.411	16	113.7226	41.100	16	116.7739	64.786	21	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C-3:S-2:S-1:	C-4:C-3:	C-3:	C(CNN)(SC)(S)	S(CCHH)(CCS)	S(CCS)	C(CNN)(SC)(S)	S(CCHH)(CCS)	S(CCS)	129.0350	0.000	1	129.0350	0.000	1	116.7739	64.786	21	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C-3:S-2:S-1:	C-4:C-3:	C-3:	C(CNN)(SC)(S)	S(CHHS)(CCS)	S(CCS)	C(CNN)(SC)(S)	S(CHHS)(CCS)	S(CCS)	128.7365	1.029	2	128.7365	1.059	2	116.7739	64.786	21	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C-3:S-2:S-1:	C-4:C-3:	C-3:	C(CSS)(SC)(S)	S(CH3)(CCS)	S(CCS)	C(CSS)(SC)(S)	S(CH3)(CCS)	S(CCS)	125.6240	0.000	1	125.6240	0.000	1	116.7739	64.786	21	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C-3:S-2:S-1:	C[5]-4:C-3:	C-3:	C(CC[5]H)(SC[5])(S)	S(C[5]C[5]2H)(CCS)	S(CCS)	C(CC[5]H)(SC[5])(S)	S(C[5]C[5]2H)(CCS)	S(CCS)	123.6790	0.000	1	123.6790	0.000	1	123.6790	0.000	1	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C[5]-3:S-2:S-1:	C-4:C-3:	C-3:	C(C[5]C[5]2)(SC)(S)	S(CC[6a]HH)(CC[5]S)	S(CC[5]S)	C(C[5]C[5]2)(SC)(S)	S(CC[6a]HH)(CC[5]S)	S(CC[5]S)	121.5170	0.532	2	121.5170	0.283	2	121.5170	0.283	2	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C[5]-3:S-2:S-1:	Ga[4]-4:C-3:	C-3:	C(C[5]C[5]2)(SGa[4])(S)	S(Ga[4]S[4]2S)(CC[5]S)	S(CC[5]S)	C(C[5]C[5]2)(SGa[4])(S)	S(Ga[4]S[4]2S)(CC[5]S)	S(CC[5]S)	116.8870	2.896	2	116.8870	8.389	2	116.8870	8.389	2	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C[6]-3:S-2:S-1:	C-4:C-3:	C-3:	C(C[6]C[6]2)(SC)(S)	S(CC[6a]HH)(CC[6]S)	S(CC[6]S)	C(C[6]C[6]2)(SC)(S)	S(CC[6a]HH)(CC[6]S)	S(CC[6]S)	117.2373	0.449	3	117.2373	0.201	3	117.2373	0.201	3	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C[6]-3:S-2:S-1:	C[6]-4:C-3:	C-3:	C(C[6]C[6]2)(SC[6])(S)	S(C[6]C[6]O[6]H)(CC[6]S)	S(CC[6]S)	C(C[6]C[6]2)(SC[6])(S)	S(C[6]C[6]O[6]H)(CC[6]S)	S(CC[6]S)	118.3340	0.000	1	118.3340	0.000	1	118.3340	0.000	1	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	C[6a]-3:S-2:S-1:	C-4:C-3:	C-3:	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]CC)(CC[6a]S)	S(CC[6a]S)	C(C[6a]C[6a]2)(SC)(S)	S(CC[6a]CC)(CC[6a]S)	S(CC[6a]S)	125.8570	0.000	1	125.8570	0.000	1	125.8570	0.000	1	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CCCH)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CCCH)(CNS)	S(CNS)	123.5717	0.460	3	123.5717	0.211	3	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CCHH)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CCHH)(CNS)	S(CNS)	122.2435	0.429	4	122.2435	0.184	4	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CCHS)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CCHS)(CNS)	S(CNS)	122.8655	0.475	6	122.8655	0.225	6	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CC[4]CH)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CC[4]CH)(CNS)	S(CNS)	122.9940	0.000	1	122.9940	0.000	1	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CC[6]CH)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CC[6]CH)(CNS)	S(CNS)	123.1110	0.000	1	123.1110	0.000	1	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CC[6a]CH)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CC[6a]CH)(CNS)	S(CNS)	122.5650	0.000	1	122.5650	0.000	1	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	122.6513	0.382	7	122.6513	0.146	7	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CHHS)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CHHS)(CNS)	S(CNS)	122.2815	0.244	2	122.2815	0.060	2	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCC)(SC)(S)	S(CN[6a]HH)(CNS)	S(CNS)	C(NCC)(SC)(S)	S(CN[6a]HH)(CNS)	S(CNS)	120.4680	0.000	1	120.4680	0.000	1	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCH)(SC)(S)	S(CCHH)(CNS)	S(CNS)	C(NCH)(SC)(S)	S(CCHH)(CNS)	S(CNS)	124.5567	0.698	3	124.5567	0.488	3	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCH)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	C(NCH)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	124.5715	0.192	2	124.5715	0.037	2	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCH)(SC)(S)	S(CH3)(CNS)	S(CNS)	C(NCH)(SC)(S)	S(CH3)(CNS)	S(CNS)	125.2440	0.000	1	125.2440	0.000	1	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCH)(SC)(S)	S(CHHS)(CNS)	S(CNS)	C(NCH)(SC)(S)	S(CHHS)(CNS)	S(CNS)	124.5950	0.000	1	124.5950	0.000	1	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCN)(SC)(S)	S(CCHH)(CNS)	S(CNS)	C(NCN)(SC)(S)	S(CCHH)(CNS)	S(CNS)	125.2400	0.000	1	125.2400	0.000	1	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCN)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	C(NCN)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	123.9265	0.281	2	123.9265	0.079	2	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NCN)(SC)(S)	S(CH3)(CNS)	S(CNS)	C(NCN)(SC)(S)	S(CH3)(CNS)	S(CNS)	124.3086	0.451	5	124.3086	0.203	5	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NHN)(SC)(S)	S(CCHH)(CNS)	S(CNS)	C(NHN)(SC)(S)	S(CCHH)(CNS)	S(CNS)	126.0149	0.796	9	126.0149	0.634	9	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NHN)(SC)(S)	S(CC[6]HH)(CNS)	S(CNS)	C(NHN)(SC)(S)	S(CC[6]HH)(CNS)	S(CNS)	126.3930	0.000	1	126.3930	0.000	1	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	C(NHN)(SC)(S)	S(CC[6a]HH)(CNS)	S(CNS)	125.1898	1.742	41	125.1898	3.034	41	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N-3:S-2:S-1:	C-4:C-3:	C-3:	C(NHN)(SC)(S)	S(CH3)(CNS)	S(CNS)	C(NHN)(SC)(S)	S(CH3)(CNS)	S(CNS)	125.4182	0.614	24	125.4182	0.378	24	124.6532	2.611	116	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[5]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[5]C[5]2)(SC)(S)	S(CC[6a]HH)(CN[5]S)	S(CN[5]S)	C(N[5]C[5]2)(SC)(S)	S(CC[6a]HH)(CN[5]S)	S(CN[5]S)	124.3355	0.159	2	124.3355	0.025	2	124.7562	0.446	5	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[5]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[5]C[5]2)(SC)(S)	S(CN[6a]HH)(CN[5]S)	S(CN[5]S)	C(N[5]C[5]2)(SC)(S)	S(CN[6a]HH)(CN[5]S)	S(CN[5]S)	124.2160	0.000	1	124.2160	0.000	1	124.7562	0.446	5	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[5]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[5]C[5]N[5])(SC)(S)	S(CC[6a]HH)(CN[5]S)	S(CN[5]S)	C(N[5]C[5]N[5])(SC)(S)	S(CC[6a]HH)(CN[5]S)	S(CN[5]S)	125.4470	0.397	2	125.4470	0.158	2	124.7562	0.446	5	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[5a]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[5a]C[5a,6a]2)(SC)(S)	S(CC[6a]HH)(CN[5a]S)	S(CN[5a]S)	C(N[5a]C[5a,6a]2)(SC)(S)	S(CC[6a]HH)(CN[5a]S)	S(CN[5a]S)	122.3140	0.000	1	122.3140	0.000	1	122.3140	0.000	1	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[6]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CC[5]HH)(CN[6]S)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CC[5]HH)(CN[6]S)	S(CN[6]S)	122.6060	0.000	1	122.6060	0.000	1	122.3631	0.209	16	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[6]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CC[6a]HH)(CN[6]S)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CC[6a]HH)(CN[6]S)	S(CN[6]S)	122.3902	0.541	10	122.3902	0.293	10	122.3631	0.209	16	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[6]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CN[5]HH)(CN[6]S)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CN[5]HH)(CN[6]S)	S(CN[6]S)	122.1610	0.000	1	122.1610	0.000	1	122.3631	0.209	16	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[6]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CN[5a]CH)(CN[6]S)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CN[5a]CH)(CN[6]S)	S(CN[6]S)	122.2140	0.394	3	122.2140	0.155	3	122.3631	0.209	16	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	3:2:1:	4:3:	3:	N[6]-3:S-2:S-1:	C-4:C-3:	C-3:	C(N[6]C[6]2)(SC)(S)	S(CN[6a]HH)(CN[6]S)	S(CN[6]S)	C(N[6]C[6]2)(SC)(S)	S(CN[6a]HH)(CN[6]S)	S(CN[6]S)	122.4980	0.000	1	122.4980	0.000	1	122.3631	0.209	16	123.1498	17.671	169	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	4:2:1:	4:3:	3:	C-4:S-2:S-1:	C-4:C-3:	C-3:	C(CCOO)(SC)(S)	S(CH3)(CCS)	S(CCS)	C(CCOO)(SC)(S)	S(CH3)(CCS)	S(CCS)	126.1440	0.000	1	126.1440	0.000	1	126.2070	0.008	2	126.5560	1.022	6	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	4:2:1:	4:3:	3:	C-4:S-2:S-1:	C-4:C-3:	C-3:	C(CC[6a]HH)(SC)(S)	S(CC[6a]CH)(CCS)	S(CCS)	C(CC[6a]HH)(SC)(S)	S(CC[6a]CH)(CCS)	S(CCS)	126.2700	0.000	1	126.2700	0.000	1	126.2070	0.008	2	126.5560	1.022	6	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	4:2:1:	4:3:	3:	P-4:S-2:S-1:	C-4:C-3:	C-3:	C(PCCO)(SC)(S)	S(CC[6a]CH)(CPS)	S(CPS)	C(PCCO)(SC)(S)	S(CC[6a]CH)(CPS)	S(CPS)	128.3210	0.000	1	128.3210	0.000	1	126.7305	1.579	4	126.5560	1.022	6	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	4:2:1:	4:3:	3:	P-4:S-2:S-1:	C-4:C-3:	C-3:	C(PC[6a]2B)(SC)(S)	S(CH3)(CPS)	S(CPS)	C(PC[6a]2B)(SC)(S)	S(CH3)(CPS)	S(CPS)	127.0150	0.000	1	127.0150	0.000	1	126.7305	1.579	4	126.5560	1.022	6	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	4:2:1:	4:3:	3:	P-4:S-2:S-1:	C-4:C-3:	C-3:	C(PC[6a]2Fe)(SC)(S)	S(CH3)(CPS)	S(CPS)	C(PC[6a]2Fe)(SC)(S)	S(CH3)(CPS)	S(CPS)	125.3630	0.000	1	125.3630	0.000	1	126.7305	1.579	4	126.5560	1.022	6	122.9263	15.696	296	122.9263	15.696	296
930	909	977	0:SP2_SP-NON_SP2	C	S	S	4:2:1:	4:3:	3:	P-4:S-2:S-1:	C-4:C-3:	C-3:	C(PSeCC)(SC)(S)	S(CC[6a]CH)(CPS)	S(CPS)	C(PSeCC)(SC)(S)	S(CC[6a]CH)(CPS)	S(CPS)	126.2230	0.000	1	126.2230	0.000	1	126.7305	1.579	4	126.5560	1.022	6	122.9263	15.696	296	122.9263	15.696	296
930	909	983	0:SP2_SP1_SP2	C	S	C	2:2:2:	3:2:	3:1:	N-2:C-2:S-2:	C-3:S-2:	C-3:N-1:	C(NC[5a])(CN)(SS)	S(CCN)(SN)	C(CNS)(N)	C(NC[5a])(CN)(SS)	S(CCN)(SN)	C(CNS)(N)	117.2480	0.000	1	117.2480	0.000	1	113.8230	23.461	2	113.8230	23.461	2	118.0429	6.355	20	118.0429	6.355	20
930	909	983	0:SP2_SP1_SP2	C	S	C	2:2:2:	3:2:	3:1:	N-2:C-2:S-2:	C-3:S-2:	C-3:N-1:	C(NC[5a])(CN)(SS)	S(CCN)(SS)	C(CNS)(N)	C(NC[5a])(CN)(SS)	S(CCN)(SS)	C(CNS)(N)	110.3980	0.000	1	110.3980	0.000	1	113.8230	23.461	2	113.8230	23.461	2	118.0429	6.355	20	118.0429	6.355	20
930	909	983	0:SP2_SP1_SP2	C	S	C	3:2:2:	3:2:	3:1:	C-3:S-2:C-2:	C-3:As-2:	C-3:N-1:	C(CCS)(SAs)(CN)	S(CCC)(AsS)	C(CCS)(N)	C(CCS)(SAs)(CN)	S(CCC)(AsS)	C(CCS)(N)	114.6515	0.139	2	114.6515	0.019	2	114.6515	0.019	2	114.6515	0.019	2	118.0429	6.355	20	118.0429	6.355	20
930	909	983	0:SP2_SP1_SP2	C	S	C	3:2:2:	3:3:	3:1:	C-3:S-2:C-2:	C[6a]-3:C-3:	C-3:N-1:	C(CC[6a]C[3])(SC[6a])(CN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(N)	C(CC[6a]C[3])(SC[6a])(CN)	S(C[6a]C[6a]2)(CCC)	C(CCS)(N)	115.6260	0.000	1	115.6260	0.000	1	115.6260	0.000	1	115.6260	0.000	1	118.0429	6.355	20	118.0429	6.355	20
930	909	983	0:SP2_SP1_SP2	C	S	C	3:2:2:	3:4:	3:1:	C[6]-3:C-2:S-2:	C-3:C-4:	C-3:N-1:	C(C[6]C[6]O[6])(CN)(SC)	S(CC[6]C)(CH3)	C(CC[6]S)(N)	C(C[6]C[6]O[6])(CN)(SC)	S(CC[6]C)(CH3)	C(CC[6]S)(N)	116.6680	0.000	1	116.6680	0.000	1	116.6680	0.000	1	116.6680	0.000	1	118.0429	6.355	20	118.0429	6.355	20
930	909	983	0:SP2_SP1_SP2	C	S	C	3:2:2:	3:4:	3:3:	C[6a]-3:C-2:S-2:	C-3:C-4:	C-3:C-3:	C(C[6a]C[6a]2)(CC)(SC)	S(CC[6a]C)(CCHH)	C(CC[6a]S)2	C(C[6a]C[6a]2)(CC)(SC)	S(CC[6a]C)(CCHH)	C(CC[6a]S)2	118.7315	0.349	2	118.7315	0.122	2	118.7315	0.122	2	118.7315	0.122	2	118.0429	6.355	20	118.0429	6.355	20
930	909	983	0:SP2_SP1_SP2	C	S	C	3:2:2:	4:3:	3:1:	C-3:C-2:S-2:	C-4:C-3:	C-3:N-1:	C(CCS)(CN)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(N)	C(CCS)(CN)(SC)	S(CC[6a]HH)(CCC)	C(CCS)(N)	119.6778	0.502	10	119.6778	0.252	10	119.6778	0.252	10	119.6778	0.252	10	118.0429	6.355	20	118.0429	6.355	20
930	909	983	0:SP2_SP1_SP2	C	S	C	3:2:2:	4:3:	3:2:	C-3:C-2:S-2:	C-4:C-3:	C-3:C-2:	C(CCH)(CC)(SC)	S(CH3)(CCC)	C(CCS)(CSi)	C(CCH)(CC)(SC)	S(CH3)(CCC)	C(CCS)(CSi)	118.5690	0.000	1	118.5690	0.000	1	118.6865	0.028	2	118.6865	0.028	2	118.0429	6.355	20	118.0429	6.355	20
930	909	983	0:SP2_SP1_SP2	C	S	C	3:2:2:	4:3:	3:2:	C-3:C-2:S-2:	C-4:C-3:	C-3:C-2:	C(CCS)(CC)(SC)	S(CH3)(CCC)	C(CCS)(CSi)	C(CCS)(CC)(SC)	S(CH3)(CCC)	C(CCS)(CSi)	118.8040	0.000	1	118.8040	0.000	1	118.6865	0.028	2	118.6865	0.028	2	118.0429	6.355	20	118.0429	6.355	20
930	909	992	0:SP2_SP2_SP3	C	S	P	4:2:1:	4:3:	3:3:4:3:	P-4:S-2:S-1:	C-4:C-3:	C[6a]-3:C[6a]-3:B-4:C-3:	C(PC[6a]2B)(SC)(S)	S(CH3)(CPS)	P(C[6a]C[6a]2)2(BH3)(CSS)	C(PC[6a]2B)(SC)(S)	S(CH3)(CPS)	P(C[6a]C[6a]2)2(BH3)(CSS)	115.0340	0.000	1	115.0340	0.000	1	115.0340	0.000	1	115.0340	0.000	1	114.6710	23.383	6	114.6710	23.383	6
930	909	992	0:SP2_SP2_SP3	C	S	P	4:2:1:	4:3:	4:4:3:1:	P-4:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:O-1:	C(PCCO)(SC)(S)	S(CC[6a]CH)(CPS)	P(CC3)2(CSS)(O)	C(PCCO)(SC)(S)	S(CC[6a]CH)(CPS)	P(CC3)2(CSS)(O)	108.7400	0.000	1	108.7400	0.000	1	108.7400	0.000	1	110.3105	4.933	2	114.6710	23.383	6	114.6710	23.383	6
930	909	992	0:SP2_SP2_SP3	C	S	P	4:2:1:	4:3:	4:4:3:1:	P-4:S-2:S-1:	C-4:C-3:	C-4:C-4:C-3:Se-1:	C(PSeCC)(SC)(S)	S(CC[6a]CH)(CPS)	P(CC3)2(CSS)(Se)	C(PSeCC)(SC)(S)	S(CC[6a]CH)(CPS)	P(CC3)2(CSS)(Se)	111.8810	0.000	1	111.8810	0.000	1	111.8810	0.000	1	110.3105	4.933	2	114.6710	23.383	6	114.6710	23.383	6
930	909	992	0:SP2_SP2_SP3	C	S	P	4:3:2:	4:3:	3:3:3:3:	P-4:C-3:S-2:	C-4:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)(COO)(SC)	S(CF3)(CCP)	P(C[6a]C[6a]2)3(CCS)	C(PC[6a]3)(COO)(SC)	S(CF3)(CCP)	P(C[6a]C[6a]2)3(CCS)	121.6360	0.000	1	121.6360	0.000	1	121.6360	0.000	1	121.6360	0.000	1	114.6710	23.383	6	114.6710	23.383	6
930	909	992	0:SP2_SP2_SP3	C	S	P	4:4:2:	3:3:	3:3:3:3:	P-4:P-4:S-2:	C[6a]-3:C-3:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C(PC[6a]3)2(SC[6a])	S(C[6a]C[6a]2)(CPP)	P(C[6a]C[6a]2)3(CPS)	C(PC[6a]3)2(SC[6a])	S(C[6a]C[6a]2)(CPP)	P(C[6a]C[6a]2)3(CPS)	115.3675	4.933	2	115.3675	24.339	2	115.3675	24.339	2	115.3675	24.339	2	114.6710	23.383	6	114.6710	23.383	6
930	917	930	0:SP2_SP2_SP3	C	P[4]	C	4:3:1:	3:3:3:2:	3:3:1:	P[4]-4:C-3:H-1:	N[4]-3:N[4]-3:C-3:N-2:	C-3:C-3:H-1:	C(P[4]N[4]2N)(CCH)(H)	P[4](N[4]P[4]C)2(CCH)(NC)	C(CP[4]H)(COO)(H)	C(P[4]N[4]2N)(CCH)(H)	P[4](N[4]P[4]C)2(CCH)(NC){1|N<2>}	C(CP[4]H)(COO)(H)	124.7070	0.000	1	124.7070	0.000	1	124.7070	0.000	1	124.7070	0.000	1	120.4310	13.981	3	120.4310	13.981	3
930	917	930	0:SP2_SP2_SP3	C	P[4]	C	4:4:3:	3:3:3:2:	3:1:1:	C-4:P[4]-4:C-3:	N[4]-3:N[4]-3:C-3:N-2:	C-3:H-1:H-1:	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	P[4](N[4]P[4]C)2(CCC)(NC)	C(CP[4]C)(H)2	C(CC[6a]P[6]H)(P[4]N[4]2N)(CHH)	P[4](N[4]P[4]C)2(CCC)(NC){1|N<3>}	C(CP[4]C)(H)2	118.2930	0.733	2	118.2930	0.537	2	118.2930	0.537	2	118.2930	0.537	2	120.4310	13.981	3	120.4310	13.981	3
930	917	951	0:SP2_SP-NON_SP3	C	P[4]	H	4:3:1:	3:3:3:2:	3:	P[4]-4:C-3:H-1:	N[4]-3:N[4]-3:C-3:N-2:	C-3:	C(P[4]N[4]2N)(CCH)(H)	P[4](N[4]P[4]C)2(CCH)(NC)	H(CP[4]C)	C(P[4]N[4]2N)(CCH)(H)	P[4](N[4]P[4]C)2(CCH)(NC){1|N<2>}	H(CP[4]C)	117.6390	0.000	1	117.6390	0.000	1	117.6390	0.000	1	117.6390	0.000	1	117.6390	0.000	1	117.6390	0.000	1
930	921	921	0:SP2_SP3_SP3	C	Se	Se	2:2:3:	3:3:	3:3:	Se-2:Se-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(SeC[6a])2(CSeN)	Se(C[6a]C[6a]2)(CSeC)	Se(C[6a]C[6a]2)(CSeC)	C(SeC[6a])2(CSeN)	Se(C[6a]C[6a]2)(CSeC)	Se(C[6a]C[6a]2)(CSeC)	120.1820	0.000	1	120.1820	0.000	1	120.1820	0.000	1	120.1820	0.000	1	120.2650	0.014	2	120.2650	0.014	2
930	921	921	0:SP2_SP3_SP3	C	Se	Se	3:2:2:	3:3:	3:3:	C-3:Se-2:Se-2:	C[6a]-3:C-3:	C[6a]-3:C-3:	C(CC[6a]N)(SeC[6a])2	Se(C[6a]C[6a]2)(CSeC)	Se(C[6a]C[6a]2)(CSeC)	C(CC[6a]N)(SeC[6a])2	Se(C[6a]C[6a]2)(CSeC)	Se(C[6a]C[6a]2)(CSeC)	120.3480	0.000	1	120.3480	0.000	1	120.3480	0.000	1	120.3480	0.000	1	120.2650	0.014	2	120.2650	0.014	2
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:2:3:	3:3:	2:3:3:	Se-2:Se-2:C-3:	C[6a]-3:C-3:	Se-2:C-3:N-3:	C(SeC[6a])2(CSeN)	Se(C[6a]C[6a]2)(CSeC)	C(SeC[6a])(CSe2)(NSS)	C(SeC[6a])2(CSeN)	Se(C[6a]C[6a]2)(CSeC)	C(SeC[6a])(CSe2)(NSS)	119.8980	1.394	2	119.8980	1.944	2	119.8980	1.944	2	119.8980	1.944	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:3:1:	3:3:	2:3:2:	Se-2:C-3:H-1:	C[6a]-3:C-3:	Se-2:C-3:C-2:	C(SeC[6a])(CSeC)(H)	Se(C[6a]C[6a]2)(CCH)	C(SeC[6a])(CSeH)(CW)	C(SeC[6a])(CSeC)(H)	Se(C[6a]C[6a]2)(CCH)	C(SeC[6a])(CSeH)(CW)	121.4100	0.000	1	121.4100	0.000	1	121.4100	0.000	1	121.4100	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:3:1:	3:3:	4:3:1:	Se-2:C-3:H-1:	C[6a]-3:C-3:	C-4:C-3:I-1:	C(SeC[6a])(CCI)(H)	Se(C[6a]C[6a]2)(CCH)	C(CHHN)(CSeH)(I)	C(SeC[6a])(CCI)(H)	Se(C[6a]C[6a]2)(CCH)	C(CHHN)(CSeH)(I)	126.2070	0.000	2	126.2070	0.000	2	126.2070	0.000	2	126.2070	0.000	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:3:2:	3:3:	2:3:1:	Se-2:C-3:C-2:	C[6a]-3:C-3:	Se-2:C-3:H-1:	C(SeC[6a])(CSeH)(CW)	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CSeC)(H)	C(SeC[6a])(CSeH)(CW)	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CSeC)(H)	118.9050	0.000	1	118.9050	0.000	1	118.9050	0.000	1	118.9050	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:3:2:	3:3:	2:3:2:	Se-2:C-3:C-2:	C[6a]-3:C-3:	Se-2:C-3:C-2:	C(SeC[6a])(CSeC)(CC)	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CSeC)(CW)	C(SeC[6a])(CSeC)(CC)	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CSeC)(CW)	114.4690	0.000	1	114.4690	0.000	1	116.9595	12.405	2	116.9595	12.405	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:3:2:	3:3:	2:3:2:	Se-2:C-3:C-2:	C[6a]-3:C-3:	Se-2:C-3:C-2:	C(SeC[6a])(CSeC)(CW)	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CSeC)(CC)	C(SeC[6a])(CSeC)(CW)	Se(C[6a]C[6a]2)(CCC)	C(SeC[6a])(CSeC)(CC)	119.4500	0.000	1	119.4500	0.000	1	116.9595	12.405	2	116.9595	12.405	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:3:3:	3:3:	2:2:3:	Se-2:C-3:N-3:	C[6a]-3:C-3:	Se-2:Se-2:C-3:	C(SeC[6a])(CSe2)(NSS)	Se(C[6a]C[6a]2)(CCN)	C(SeC[6a])2(CSeN)	C(SeC[6a])(CSe2)(NSS)	Se(C[6a]C[6a]2)(CCN)	C(SeC[6a])2(CSeN)	124.8590	0.000	1	124.8590	0.000	1	124.8590	0.000	1	124.8590	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:3:4:	3:3:	4:3:1:	Se-2:C-3:C-4:	C[6a]-3:C-3:	C[6]-4:C-3:H-1:	C(SeC[6a])(CC[6]H)(CHHP)	Se(C[6a]C[6a]2)(CCC)	C(C[6]C[6]2H)(CSeC)(H)	C(SeC[6a])(CC[6]H)(CHHP)	Se(C[6a]C[6a]2)(CCC)	C(C[6]C[6]2H)(CSeC)(H)	121.3660	0.000	1	121.3660	0.000	1	121.3660	0.000	1	121.3660	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:4:3:	3:3:	3:3:1:	Se-2:C-4:C-3:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(SeC[6a])(CCCO)(CCH)	Se(C[6a]C[6a]2)(CCC)	C(CSeC)(CCC)(H)	C(SeC[6a])(CCCO)(CCH)	Se(C[6a]C[6a]2)(CCC)	C(CSeC)(CCC)(H)	125.0660	0.351	4	125.0660	0.123	4	125.0660	0.123	4	125.0660	0.123	4	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:4:3:	3:3:	3:4:3:	Se-2:C-4:C-3:	C[6a]-3:C-3:	S-3:C-4:C-3:	C(SeC[6a])(CCCO)(CCS)	Se(C[6a]C[6a]2)(CCC)	C(SC[6a]O)(CCHH)(CSeC)	C(SeC[6a])(CCCO)(CCS)	Se(C[6a]C[6a]2)(CCC)	C(SC[6a]O)(CCHH)(CSeC)	117.6420	0.000	1	117.6420	0.000	1	117.6420	0.000	1	117.6420	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:4:3:	3:3:	4:3:1:	Se-2:C-4:C-3:	C[6a]-3:C-3:	C-4:C-3:F-1:	C(SeC[6a])(CCHH)(CCF)	Se(C[6a]C[6a]2)(CCC)	C(CCHH)(CSeC)(F)	C(SeC[6a])(CCHH)(CCF)	Se(C[6a]C[6a]2)(CCC)	C(CCHH)(CSeC)(F)	121.6260	0.000	1	121.6260	0.000	1	121.6260	0.000	1	121.5365	0.016	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	2:4:3:	3:3:	4:3:1:	Se-2:C-4:C-3:	C[6a]-3:C-3:	S-4:C-3:H-1:	C(SeC[6a])(CCHH)(CHS)	Se(C[6a]C[6a]2)(CCC)	C(SC[6a]OO)(CSeC)(H)	C(SeC[6a])(CCHH)(CHS)	Se(C[6a]C[6a]2)(CCC)	C(SC[6a]OO)(CSeC)(H)	121.4470	0.000	1	121.4470	0.000	1	121.4470	0.000	1	121.5365	0.016	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:1:	3:3:	3:3:1:	C-3:Se-2:H-1:	C[6a]-3:C-3:	C[6a]-3:C-3:I-1:	C(CC[6a]I)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(CSeH)(I)	C(CC[6a]I)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(CSeH)(I)	127.2870	0.000	1	127.2870	0.000	1	127.2870	0.000	1	127.2870	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:1:	3:3:	3:4:3:	C-3:Se-2:H-1:	C[6a]-3:C-3:	C[6a]-3:P-4:C-3:	C(CC[6a]P)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(PC[6a]2O)(CSeH)	C(CC[6a]P)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCH)	C(C[6a]C[6a]2)(PC[6a]2O)(CSeH)	123.7850	0.000	1	123.7850	0.000	1	123.7850	0.000	1	123.7850	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:2:	3:3:	3:3:3:	C-3:Se-2:Se-2:	C[6a]-3:C-3:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(SeC[6a])2	Se(C[6a]C[6a]2)(CSeC)	C(C[6a]C[6a]2)(CSe2)(NSS)	C(CC[6a]N)(SeC[6a])2	Se(C[6a]C[6a]2)(CSeC)	C(C[6a]C[6a]2)(CSe2)(NSS)	119.8240	2.886	2	119.8240	8.331	2	119.8240	8.331	2	119.8240	8.331	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:2:	4:3:	3:2:2:	C-3:Se-2:C-2:	C-4:C-3:	C-3:Se-2:C-2:	C(CSeC)(SeC)(CC)	Se(CH3)(CCC)	C(CSeC)(SeC)(CW)	C(CSeC)(SeC)(CC)	Se(CH3)(CCC)	C(CSeC)(SeC)(CW)	122.0690	0.000	1	122.0690	0.000	1	119.6915	11.305	2	119.6915	11.305	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:2:	4:3:	3:2:2:	C-3:Se-2:C-2:	C-4:C-3:	C-3:Se-2:C-2:	C(CSeC)(SeC)(CW)	Se(CH3)(CCC)	C(CSeC)(SeC)(CC)	C(CSeC)(SeC)(CW)	Se(CH3)(CCC)	C(CSeC)(SeC)(CC)	117.3140	0.000	1	117.3140	0.000	1	119.6915	11.305	2	119.6915	11.305	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:3:	3:3:	3:3:1:	C-3:Se-2:C-3:	C[6a]-3:C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(SeC[6a])(CCC)	Se(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CSeC)(O)	C(CC[6a]O)(SeC[6a])(CCC)	Se(C[6a]C[6a]2)(CCC)	C(C[6a]C[6a]2)(CSeC)(O)	115.4570	0.000	1	115.4570	0.000	1	115.4570	0.000	1	118.7500	21.688	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:3:	3:3:	3:3:1:	C[6a]-3:Se-2:C-3:	C[6a]-3:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(SeC[6a])(CCH)	Se(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]Se)(COO)(H)	C(C[6a]C[6a]2)(SeC[6a])(CCH)	Se(C[6a]C[6a]2)(CC[6a]C)	C(CC[6a]Se)(COO)(H)	122.0430	0.000	1	122.0430	0.000	1	122.0430	0.000	1	118.7500	21.688	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:3:	3:3:	3:4:3:	C-3:Se-2:C-3:	C[6a]-3:C-3:	C-3:C-4:C-3:	C(CC[6a]O)(SeC[6a])(CCC)	Se(C[6a]C[6a]2)(CCC)	C(CSeC)(CH3)(COO)	C(CC[6a]O)(SeC[6a])(CCC)	Se(C[6a]C[6a]2)(CCC)	C(CSeC)(CH3)(COO)	119.7830	0.000	1	119.7830	0.000	1	119.7830	0.000	1	119.7830	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:3:	3:3:	4:3:1:	C[6a]-3:Se-2:C-3:	C[6a]-3:C-3:	S-4:C-3:H-1:	C(C[6a]C[6a]2)(SeC[6a])(CHS)	Se(C[6a]C[6a]2)(CC[6a]C)	C(SC[6a]OO)(CC[6a]Se)(H)	C(C[6a]C[6a]2)(SeC[6a])(CHS)	Se(C[6a]C[6a]2)(CC[6a]C)	C(SC[6a]OO)(CC[6a]Se)(H)	122.4925	0.473	2	122.4925	0.224	2	122.4925	0.224	2	122.4925	0.224	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:3:	3:3:	4:3:3:	C[6a]-3:Se-2:C-3:	C[6a]-3:C-3:	S-4:C-3:C-3:	C(C[6a]C[6a]2)(SeC[6a])(CCS)	Se(C[6a]C[6a]2)(CC[6a]C)	C(SC[6a]OO)(CC[6a]Se)(COO)	C(C[6a]C[6a]2)(SeC[6a])(CCS)	Se(C[6a]C[6a]2)(CC[6a]C)	C(SC[6a]OO)(CC[6a]Se)(COO)	117.5770	0.000	2	117.5770	0.000	2	117.5770	0.000	2	117.5770	0.000	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:2:3:	3:3:	4:3:4:	C[6a]-3:Se-2:C-3:	C[6a]-3:C-3:	S-4:C-3:C-4:	C(C[6a]C[6a]2)(SeC[6a])(CCS)	Se(C[6a]C[6a]2)(CC[6a]C)	C(SC[6a]OO)(CC[6a]Se)(CCHH)	C(C[6a]C[6a]2)(SeC[6a])(CCS)	Se(C[6a]C[6a]2)(CC[6a]C)	C(SC[6a]OO)(CC[6a]Se)(CCHH)	116.6810	0.000	1	116.6810	0.000	1	116.6810	0.000	1	116.6810	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:3:2:	3:3:	3:3:2:	C[6a]-3:C-3:Se-2:	C[6a]-3:C-3:	C[6a]-3:C-3:Se-2:	C(C[6a]C[6a]2)(CC[6a]Se)(SeC[6a])	Se(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Se)(SeC[6a])	C(C[6a]C[6a]2)(CC[6a]Se)(SeC[6a])	Se(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Se)(SeC[6a])	119.4140	0.000	1	119.4140	0.000	1	119.4140	0.000	1	119.4140	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:3:2:	3:3:	3:4:3:	C[6a]-3:C-3:Se-2:	C[6a]-3:C-3:	C[6a]-3:S-4:C-3:	C(C[6a]C[6a]2)(CC[6a]S)(SeC[6a])	Se(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]Se)	C(C[6a]C[6a]2)(CC[6a]S)(SeC[6a])	Se(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(SC[6a]OO)(CC[6a]Se)	115.2230	0.000	1	115.2230	0.000	1	115.2230	0.000	1	115.2230	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:Se-2:	C-4:C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(SeC)	Se(CH3)(CCC)	C(C[5a]C[5a]N[5a])(CSeC)(H)	C(CC[5a]H)(CH3)(SeC)	Se(CH3)(CCC)	C(C[5a]C[5a]N[5a])(CSeC)(H)	121.7510	0.000	1	121.7510	0.000	1	121.8690	0.028	2	121.8690	0.028	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	3:4:2:	4:3:	3:3:1:	C-3:C-4:Se-2:	C-4:C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(CH3)(SeC)	Se(CH3)(CCC)	C(C[5a]C[5a]O[5a])(CSeC)(H)	C(CC[5a]H)(CH3)(SeC)	Se(CH3)(CCC)	C(C[5a]C[5a]O[5a])(CSeC)(H)	121.9870	0.000	1	121.9870	0.000	1	121.8690	0.028	2	121.8690	0.028	2	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	4:2:3:	3:3:	3:2:1:	As-4:Se-2:C-3:	C[6a]-3:C-3:	C-3:O-2:O-1:	C(AsC[6a]3)(SeC[6a])(COO)	Se(C[6a]C[6a]2)(CAsC)	C(CAsSe)(OC)(O)	C(AsC[6a]3)(SeC[6a])(COO)	Se(C[6a]C[6a]2)(CAsC)	C(CAsSe)(OC)(O)	123.8700	0.000	1	123.8700	0.000	1	123.8700	0.000	1	123.8700	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	930	0:SP2_SP2_SP3	C	Se	C	4:2:3:	3:3:	4:3:1:	C[3]-4:Se-2:C-3:	C[6a]-3:C-3:	S-4:C-3:H-1:	C(C[3]C[3]2H)(SeC[6a])(CHS)	Se(C[6a]C[6a]2)(CC[3]C)	C(SC[6a]OO)(CC[3]Se)(H)	C(C[3]C[3]2H)(SeC[6a])(CHS)	Se(C[6a]C[6a]2)(CC[3]C)	C(SC[6a]OO)(CC[3]Se)(H)	120.9770	0.000	1	120.9770	0.000	1	120.9770	0.000	1	120.9770	0.000	1	121.1102	11.111	37	121.1102	11.111	37
930	921	941	0:SP2_SP2_SP3	C	Se	N	2:3:2:	3:1:	3:1:	Se-2:N-3:N-2:	C-3:Br-1:	C-3:H-1:	C(SeBr)(NCC)(NH)	Se(CNN)(Br)	N(CSeN)(H)	C(SeBr)(NCC)(NH)	Se(CNN)(Br)	N(CSeN)(H)	115.8585	0.340	2	115.8585	0.116	2	115.8585	0.116	2	115.8585	0.116	2	115.8585	0.116	2	115.8585	0.116	2
930	921	951	0:SP2_SP-NON_SP3	C	Se	H	2:1:1:	3:2:	3:	Se-2:H-1:H-1:	C-3:Se-2:	C-3:	C(SeSe)(H)2	Se(CHH)(SeC)	H(CSeH)	C(SeSe)(H)2	Se(CHH)(SeC)	H(CSeH)	103.6668	7.224	4	103.6668	52.186	4	103.6668	52.186	4	103.6668	52.186	4	112.5279	61.304	12	112.5279	61.304	12
930	921	951	0:SP2_SP-NON_SP3	C	Se	H	2:3:1:	3:3:	3:	Se-2:C-3:H-1:	C[6a]-3:C-3:	C-3:	C(SeC[6a])(CCI)(H)	Se(C[6a]C[6a]2)(CCH)	H(CSeC)	C(SeC[6a])(CCI)(H)	Se(C[6a]C[6a]2)(CCH)	H(CSeC)	113.1850	0.000	2	113.1850	0.000	2	115.2093	12.294	3	115.2093	12.294	3	112.5279	61.304	12	112.5279	61.304	12
930	921	951	0:SP2_SP-NON_SP3	C	Se	H	2:3:1:	3:3:	3:	Se-2:C-3:H-1:	C[6a]-3:C-3:	C-3:	C(SeC[6a])(CSeC)(H)	Se(C[6a]C[6a]2)(CCH)	H(CSeC)	C(SeC[6a])(CSeC)(H)	Se(C[6a]C[6a]2)(CCH)	H(CSeC)	119.2580	0.000	1	119.2580	0.000	1	115.2093	12.294	3	115.2093	12.294	3	112.5279	61.304	12	112.5279	61.304	12
930	921	951	0:SP2_SP-NON_SP3	C	Se	H	3:2:1:	3:3:	3:	C-3:Se-2:H-1:	C[6a]-3:C-3:	C-3:	C(CC[6a]I)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCH)	H(CSeC)	C(CC[6a]I)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCH)	H(CSeC)	116.3570	0.000	1	116.3570	0.000	1	117.2870	1.730	2	118.2850	1.955	4	112.5279	61.304	12	112.5279	61.304	12
930	921	951	0:SP2_SP-NON_SP3	C	Se	H	3:2:1:	3:3:	3:	C-3:Se-2:H-1:	C[6a]-3:C-3:	C-3:	C(CC[6a]P)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCH)	H(CSeC)	C(CC[6a]P)(SeC[6a])(H)	Se(C[6a]C[6a]2)(CCH)	H(CSeC)	118.2170	0.000	1	118.2170	0.000	1	117.2870	1.730	2	118.2850	1.955	4	112.5279	61.304	12	112.5279	61.304	12
930	921	951	0:SP2_SP-NON_SP3	C	Se	H	3:2:1:	3:3:	3:	C[5]-3:Se-2:H-1:	C[6a]-3:C-3:	C-3:	C(C[5]C[5]O[5])(SeC[6a])(H)	Se(C[6a]C[6a]2)(CC[5]H)	H(CC[5]Se)	C(C[5]C[5]O[5])(SeC[6a])(H)	Se(C[6a]C[6a]2)(CC[5]H)	H(CC[5]Se)	119.2830	0.389	2	119.2830	0.151	2	119.2830	0.151	2	118.2850	1.955	4	112.5279	61.304	12	112.5279	61.304	12
930	921	951	0:SP2_SP-NON_SP3	C	Se	H	3:2:1:	3:4:	3:	C[5]-3:Se-2:H-1:	C-3:C-4:	C-3:	C(C[5]C[5,6a]C[5])(SeC)(H)	Se(CC[5]H)(CH3)	H(CC[5]Se)	C(C[5]C[5,6a]C[5])(SeC)(H)	Se(CC[5]H)(CH3)	H(CC[5]Se)	116.8990	0.000	1	116.8990	0.000	1	116.8990	0.000	1	116.8990	0.000	1	112.5279	61.304	12	112.5279	61.304	12
930	921	956	0:SP2_SP2_SP3	C	Se	N	2:3:1:	3:2:	4:4:3:	Se-2:N-3:Se-1:	C-3:Se-2:	C-4:C-4:C-3:	C(SeSe)(NCC)(Se)	Se(CSeN)(SeSe)	N(CCHH)2(CSe2)	C(SeSe)(NCC)(Se)	Se(CSeN)(SeSe)	N(CCHH)2(CSe2)	118.7255	0.343	2	118.7255	0.118	2	118.7255	0.118	2	118.7255	0.118	2	118.4778	11.770	6	118.4778	11.770	6
930	921	956	0:SP2_SP2_SP3	C	Se	N	2:3:2:	3:1:	3:4:3:	Se-2:N-3:N-2:	C-3:Br-1:	C-3:C-4:C-3:	C(SeBr)(NCC)(NH)	Se(CNN)(Br)	N(CSeN)(CH3)(CHH)	C(SeBr)(NCC)(NH)	Se(CNN)(Br)	N(CSeN)(CH3)(CHH)	122.2730	0.000	1	122.2730	0.000	1	122.2730	0.000	1	122.2730	0.000	1	118.4778	11.770	6	118.4778	11.770	6
930	921	956	0:SP2_SP2_SP3	C	Se	N	2:3:2:	3:1:	3:4:4:	Se-2:N-3:N-2:	C-3:Br-1:	C-3:C-4:C-4:	C(SeBr)(NCC)(NH)	Se(CNN)(Br)	N(CSeN)(CH3)2	C(SeBr)(NCC)(NH)	Se(CNN)(Br)	N(CSeN)(CH3)2	122.0000	0.000	1	122.0000	0.000	1	122.0000	0.000	1	122.0000	0.000	1	118.4778	11.770	6	118.4778	11.770	6
930	921	956	0:SP2_SP2_SP3	C	Se	N	2:3:3:	3:3:	4:4:3:	Se-2:C-3:N-3:	C[6a]-3:C-3:	S-4:S-4:C-3:	C(SeC[6a])(CSe2)(NSS)	Se(C[6a]C[6a]2)(CCN)	N(SC[6a]OO)2(CSeC)	C(SeC[6a])(CSe2)(NSS)	Se(C[6a]C[6a]2)(CCN)	N(SC[6a]OO)2(CSeC)	113.7710	0.000	1	113.7710	0.000	1	113.7710	0.000	1	113.7710	0.000	1	118.4778	11.770	6	118.4778	11.770	6
930	921	956	0:SP2_SP2_SP3	C	Se	N	3:2:1:	4:3:	3:4:4:	N-3:Se-2:O-1:	C-4:C-3:	C-3:C-4:C-4:	C(NCC)(SeC)(O)	Se(CC[6a]HH)(CNO)	N(CSeO)(CH3)2	C(NCC)(SeC)(O)	Se(CC[6a]HH)(CNO)	N(CSeO)(CH3)2	115.3720	0.000	1	115.3720	0.000	1	115.3720	0.000	1	115.3720	0.000	1	118.4778	11.770	6	118.4778	11.770	6
930	921	983	0:SP2_SP1_SP3	C	Se	C	2:3:2:	3:3:	3:2:	Se-2:C-3:C-2:	C[6a]-3:C-3:	C-3:C-2:	C(SeC[6a])(CSeC)(CC)	Se(C[6a]C[6a]2)(CCC)	C(CSeC)(CC)	C(SeC[6a])(CSeC)(CC)	Se(C[6a]C[6a]2)(CCC)	C(CSeC)(CC)	120.2010	0.000	1	120.2010	0.000	1	120.2010	0.000	1	120.2010	0.000	1	117.7155	12.355	2	117.7155	12.355	2
930	921	983	0:SP2_SP1_SP3	C	Se	C	3:2:2:	4:3:	3:2:	C-3:Se-2:C-2:	C-4:C-3:	C-3:C-2:	C(CSeC)(SeC)(CC)	Se(CH3)(CCC)	C(CSeC)(CC)	C(CSeC)(SeC)(CC)	Se(CH3)(CCC)	C(CSeC)(CC)	115.2300	0.000	1	115.2300	0.000	1	115.2300	0.000	1	115.2300	0.000	1	117.7155	12.355	2	117.7155	12.355	2
930	922	930	0:SP2_SP2_SP3	C	S[6]	C	3:3:3:	3:3:3:	3:2:1:	S[6]-3:C-3:C-3:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:O-2:O-1:	C(S[6]C[6,6a]2)(COO)2	S[6](C[6,6a]C[6,6a]C[6a])2(CCC)	C(CS[6]C)(OC)(O)	C(S[6]C[6,6a]2)(COO)2	S[6](C[6,6a]C[6,6a]C[6a])2(CCC){1|N<3>,2|H<1>,4|C<3>}	C(CS[6]C)(OC)(O)	116.7193	1.115	4	116.7193	1.244	4	116.7193	1.244	4	116.7193	1.244	4	115.8096	5.070	5	115.8096	5.070	5
930	922	930	0:SP2_SP2_SP3	C	S[6]	C	3:4:3:	3:3:3:	3:4:1:	S[6]-3:C-4:C-3:	C[6,6a]-3:C[6,6a]-3:C-3:	C-3:C-4:H-1:	C(S[6]C[6,6a]2)(CCHH)(CCH)	S[6](C[6,6a]C[6,6a]C[6a])2(CCC)	C(CS[6]C)(CCHH)(H)	C(S[6]C[6,6a]2)(CCHH)(CCH)	S[6](C[6,6a]C[6,6a]C[6a])2(CCC){1|O<2>,2|H<1>,4|C<3>}	C(CS[6]C)(CCHH)(H)	112.1710	0.000	1	112.1710	0.000	1	112.1710	0.000	1	112.1710	0.000	1	115.8096	5.070	5	115.8096	5.070	5
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	1:1:1:	3:	3:	Br-1:Br-1:Br-1:	C-3:	C-3:	C(Br)3	Br(CBr2)	Br(CBr2)	C(Br)3	Br(CBr2)	Br(CBr2)	119.9877	2.619	3	119.9877	6.857	3	119.9877	6.857	3	119.9877	6.857	3	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C-3:Br-1:Br-1:	C-3:	C-3:	C(CCC)(Br)2	Br(CBrC)	Br(CBrC)	C(CCC)(Br)2	Br(CBrC)	Br(CBrC)	114.7458	0.614	4	114.7458	0.377	4	113.8688	1.460	23	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C-3:Br-1:Br-1:	C-3:	C-3:	C(CCH)(Br)2	Br(CBrC)	Br(CBrC)	C(CCH)(Br)2	Br(CBrC)	Br(CBrC)	114.7037	0.830	4	114.7037	0.689	4	113.8688	1.460	23	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C-3:Br-1:Br-1:	C-3:	C-3:	C(CC[5a]H)(Br)2	Br(CBrC)	Br(CBrC)	C(CC[5a]H)(Br)2	Br(CBrC)	Br(CBrC)	113.3798	0.430	6	113.3798	0.185	6	113.8688	1.460	23	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C-3:Br-1:Br-1:	C-3:	C-3:	C(CC[6a]2)(Br)2	Br(CBrC)	Br(CBrC)	C(CC[6a]2)(Br)2	Br(CBrC)	Br(CBrC)	112.3180	0.000	1	112.3180	0.000	1	113.8688	1.460	23	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C-3:Br-1:Br-1:	C-3:	C-3:	C(CC[6a]C)(Br)2	Br(CBrC)	Br(CBrC)	C(CC[6a]C)(Br)2	Br(CBrC)	Br(CBrC)	113.5320	1.100	3	113.5320	1.211	3	113.8688	1.460	23	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C-3:Br-1:Br-1:	C-3:	C-3:	C(CC[6a]H)(Br)2	Br(CBrC)	Br(CBrC)	C(CC[6a]H)(Br)2	Br(CBrC)	Br(CBrC)	112.8410	1.108	4	112.8410	1.227	4	113.8688	1.460	23	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C-3:Br-1:Br-1:	C-3:	C-3:	C(CHN)(Br)2	Br(CBrC)	Br(CBrC)	C(CHN)(Br)2	Br(CBrC)	Br(CBrC)	116.6280	0.000	1	116.6280	0.000	1	113.8688	1.460	23	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C[5,5]-3:Br-1:Br-1:	C-3:	C-3:	C(C[5,5]C[3x5,3x6]C[4,5,5,6])(Br)2	Br(CC[5,5]Br)	Br(CC[5,5]Br)	C(C[5,5]C[3x5,3x6]C[4,5,5,6])(Br)2	Br(CC[5,5]Br)	Br(CC[5,5]Br)	112.9590	0.000	1	112.9590	0.000	1	112.9590	0.000	1	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C[5,6]-3:Br-1:Br-1:	C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(Br)2	Br(CC[5,6]Br)	Br(CC[5,6]Br)	C(C[5,6]C[5,5,6]C[5,6])(Br)2	Br(CC[5,6]Br)	Br(CC[5,6]Br)	114.1290	0.000	1	114.1290	0.000	1	114.1290	0.000	1	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C[6]-3:Br-1:Br-1:	C-3:	C-3:	C(C[6]C[6,6a]C[6])(Br)2	Br(CC[6]Br)	Br(CC[6]Br)	C(C[6]C[6,6a]C[6])(Br)2	Br(CC[6]Br)	Br(CC[6]Br)	109.6220	0.000	1	109.6220	0.000	1	110.6420	2.081	2	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C[6]-3:Br-1:Br-1:	C-3:	C-3:	C(C[6]C[6]2)(Br)2	Br(CC[6]Br)	Br(CC[6]Br)	C(C[6]C[6]2)(Br)2	Br(CC[6]Br)	Br(CC[6]Br)	111.6620	0.000	1	111.6620	0.000	1	110.6420	2.081	2	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	924	0:SP2_SP-NON_SP-NON	C	Br	Br	3:1:1:	3:	3:	C[6a]-3:Br-1:Br-1:	C-3:	C-3:	C(C[6a]C[6a,6a]2)(Br)2	Br(CC[6a]Br)	Br(CC[6a]Br)	C(C[6a]C[6a,6a]2)(Br)2	Br(CC[6a]Br)	Br(CC[6a]Br)	110.2910	0.878	2	110.2910	0.771	2	110.2910	0.771	2	113.3771	2.688	29	113.9969	6.703	32	113.9969	6.703	32
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	2:3:1:	3:	3:3:2:	C-2:C-3:Br-1:	C-3:	C-3:C-3:C-2:	C(CN[6])(CCC)(Br)	Br(CCC)	C(CBrC)(CNO)(CC)	C(CN[6])(CCC)(Br)	Br(CCC)	C(CBrC)(CNO)(CC)	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	2:4:3:	C-3:Br-1:H-1:	C-3:	S-2:C-4:C-3:	C(CCS)(Br)(H)	Br(CCH)	C(SC[5])(CCHH)(CBrH)	C(CCS)(Br)(H)	Br(CCH)	C(SC[5])(CCHH)(CBrH)	125.6930	0.000	1	125.6930	0.000	1	125.6930	0.000	1	125.6930	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:2:1:	C-3:Br-1:Br-1:	C-3:	C-3:C-2:H-1:	C(CCH)(Br)2	Br(CBrC)	C(CBr2)(CC)(H)	C(CCH)(Br)2	Br(CBrC)	C(CBr2)(CC)(H)	122.3110	1.392	4	122.3110	1.938	4	122.3110	1.938	4	122.0786	1.631	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:2:1:	C-3:Br-1:Br-1:	C-3:	C-3:N-2:H-1:	C(CHN)(Br)2	Br(CBrC)	C(CBr2)(NC)(H)	C(CHN)(Br)2	Br(CBrC)	C(CBr2)(NC)(H)	121.6840	1.851	2	121.6840	3.427	2	121.6840	3.427	2	122.0786	1.631	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:2:1:	C-3:Br-1:H-1:	C-3:	C-3:C-2:H-1:	C(CCH)(Br)(H)	Br(CCH)	C(CBrH)(CC)(H)	C(CCH)(Br)(H)	Br(CCH)	C(CBrH)(CC)(H)	121.9380	0.000	1	121.9380	0.000	1	121.9380	0.000	1	122.0786	1.631	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:2:2:	C-3:Br-1:Br-1:	C-3:	C-3:C-2:C-2:	C(CCC)(Br)2	Br(CBrC)	C(CBr2)(CC)2	C(CCC)(Br)2	Br(CBrC)	C(CBr2)(CC)2	122.3337	0.300	3	122.3337	0.090	3	122.3337	0.090	3	122.3337	0.090	3	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:1:	C-3:Br-1:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)(Br)2	Br(CBrC)	C(CBr2)(CClC)(H)	C(CCH)(Br)2	Br(CBrC)	C(CBr2)(CClC)(H)	122.8210	4.014	2	122.8210	16.108	2	122.8210	16.108	2	123.3361	7.004	22	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:1:	C-3:Br-1:Br-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(Br)2	Br(CBrC)	C(C[5a]C[5a]2)(CBr2)(H)	C(CC[5a]H)(Br)2	Br(CBrC)	C(C[5a]C[5a]2)(CBr2)(H)	123.3009	2.547	10	123.3009	6.488	10	123.2733	5.894	12	123.3361	7.004	22	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:1:	C-3:Br-1:Br-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(Br)2	Br(CBrC)	C(C[5a]C[5a]S[5a])(CBr2)(H)	C(CC[5a]H)(Br)2	Br(CBrC)	C(C[5a]C[5a]S[5a])(CBr2)(H)	123.1355	2.528	2	123.1355	6.390	2	123.2733	5.894	12	123.3361	7.004	22	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:1:	C-3:Br-1:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(Br)2	Br(CBrC)	C(C[6a]C[6a]2)(CBr2)(H)	C(CC[6a]H)(Br)2	Br(CBrC)	C(C[6a]C[6a]2)(CBr2)(H)	123.5590	3.051	8	123.5590	9.310	8	123.5590	9.310	8	123.3361	7.004	22	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:2:	C-3:Br-1:Br-1:	C-3:	C[6a]-3:C-3:C-2:	C(CC[6a]C)(Br)2	Br(CBrC)	C(C[6a]C[6a]2)(CBr2)(CC)	C(CC[6a]C)(Br)2	Br(CBrC)	C(C[6a]C[6a]2)(CBr2)(CC)	122.9095	0.846	4	122.9095	0.716	4	122.9095	0.716	4	122.6526	0.867	5	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:2:	C-3:Br-1:H-1:	C-3:	C-3:C-3:O-2:	C(CCO)(Br)(H)	Br(CCH)	C(CBrH)(CCH)(OC)	C(CCO)(Br)(H)	Br(CCH)	C(CBrH)(CCH)(OC)	121.6250	0.000	1	121.6250	0.000	1	121.6250	0.000	1	122.6526	0.867	5	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:3:	C-3:Br-1:Br-1:	C-3:	C[6a]-3:C[6a]-3:C-3:	C(CC[6a]2)(Br)2	Br(CBrC)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CBr2)	C(CC[6a]2)(Br)2	Br(CBrC)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CBr2)	123.8405	0.643	2	123.8405	0.413	2	123.8405	0.413	2	123.8091	0.934	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:3:	C-3:Br-1:H-1:	C-3:	C-3:C-3:N-3:	C(CCN)(Br)(H)	Br(CCH)	C(CBrH)(COO)(NCH)	C(CCN)(Br)(H)	Br(CCH)	C(CBrH)(COO)(NCH)	123.1780	0.000	1	123.1780	0.000	1	123.1780	0.000	1	123.8091	0.934	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:3:	C-3:Br-1:H-1:	C-3:	C[6a]-3:N-3:C-3:	C(CC[6a]N)(Br)(H)	Br(CCH)	C(C[6a]C[6a]2)(NC[6a]C)(CBrH)	C(CC[6a]N)(Br)(H)	Br(CCH)	C(C[6a]C[6a]2)(NC[6a]C)(CBrH)	125.6850	0.000	1	125.6850	0.000	1	125.6850	0.000	1	123.8091	0.934	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:3:	C-3:Br-1:H-1:	C-3:	C[6a]-3:N[5]-3:C-3:	C(CC[6a]N[5])(Br)(H)	Br(CCH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrH)	C(CC[6a]N[5])(Br)(H)	Br(CCH)	C(C[6a]C[6a]2)(N[5]C[5]2)(CBrH)	123.6895	0.320	2	123.6895	0.103	2	123.6895	0.103	2	123.8091	0.934	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:3:	C-3:Br-1:I-1:	C-3:	N[5a]-3:C[6a]-3:C-3:	C(CC[6a]N[5a])(Br)(I)	Br(CCI)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBrI)	C(CC[6a]N[5a])(Br)(I)	Br(CCI)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBrI)	122.7410	0.000	1	122.7410	0.000	1	122.7410	0.000	1	123.8091	0.934	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:3:4:	C-3:Br-1:H-1:	C-3:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(Br)(H)	Br(CCH)	C(C[6a]C[6a]O[6a])(CBrH)(CH3)	C(CC[6a]C)(Br)(H)	Br(CCH)	C(C[6a]C[6a]O[6a])(CBrH)(CH3)	123.0880	0.351	2	123.0880	0.123	2	123.0880	0.123	2	123.0880	0.123	2	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:4:3:	C-3:Br-1:Br-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(Br)2	Br(CBrC)	C(C[6a]C[6a]2)(CHHN)(CBr2)	C(CC[6a]C)(Br)2	Br(CBrC)	C(C[6a]C[6a]2)(CHHN)(CBr2)	123.8595	0.747	2	123.8595	0.559	2	123.8595	0.559	2	124.7482	3.378	4	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:4:3:	C-3:Br-1:F-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(Br)(F)	Br(CCF)	C(C[6a]C[6a]2)(CBrHH)(CBrF)	C(CC[6a]C)(Br)(F)	Br(CCF)	C(C[6a]C[6a]2)(CBrHH)(CBrF)	127.4280	0.000	1	127.4280	0.000	1	127.4280	0.000	1	124.7482	3.378	4	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	3:4:3:	C-3:Br-1:H-1:	C-3:	C-3:C-4:C-3:	C(CCC)(Br)(H)	Br(CCH)	C(CBrH)(CH3)(CHN)	C(CCC)(Br)(H)	Br(CCH)	C(CBrH)(CH3)(CHN)	123.8460	0.000	1	123.8460	0.000	1	123.8460	0.000	1	124.7482	3.378	4	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	4:3:1:	C-3:Br-1:Br-1:	C-3:	C-4:C-3:H-1:	C(CCH)(Br)2	Br(CBrC)	C(CC[6]HH)(CBr2)(H)	C(CCH)(Br)2	Br(CBrC)	C(CC[6]HH)(CBr2)(H)	123.1180	1.359	2	123.1180	1.847	2	123.1180	1.847	2	124.1580	1.424	5	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	4:3:1:	C-3:Br-1:H-1:	C-3:	C-4:C-3:Br-1:	C(CBrC)(Br)(H)	Br(CCH)	C(CN[5]HH)(CBrH)(Br)	C(CBrC)(Br)(H)	Br(CCH)	C(CN[5]HH)(CBrH)(Br)	124.9810	0.376	2	124.9810	0.142	2	124.8513	0.121	3	124.1580	1.424	5	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	4:3:1:	C-3:Br-1:H-1:	C-3:	C-4:C-3:Br-1:	C(CBrC)(Br)(H)	Br(CCH)	C(CN[5a]HH)(CBrH)(Br)	C(CBrC)(Br)(H)	Br(CCH)	C(CN[5a]HH)(CBrH)(Br)	124.5920	0.000	1	124.5920	0.000	1	124.8513	0.121	3	124.1580	1.424	5	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	4:3:2:	C-3:Br-1:Br-1:	C-3:	C-4:C-3:C-2:	C(CCC)(Br)2	Br(CBrC)	C(CCHH)(CBr2)(CC)	C(CCC)(Br)2	Br(CBrC)	C(CCHH)(CBr2)(CC)	122.8588	0.140	4	122.8588	0.020	4	122.8588	0.020	4	122.8588	0.020	4	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	4:3:4:	C-3:Br-1:H-1:	C-3:	B[5,5]-4:C-3:C-4:	C(CB[5,5]C)(Br)(H)	Br(CCH)	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	C(CB[5,5]C)(Br)(H)	Br(CCH)	C(B[5,5]N[5,5]O[5]2)(CBrH)(CH3)	123.7870	0.000	1	123.7870	0.000	1	123.7870	0.000	1	124.4730	0.416	3	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	4:3:4:	C-3:Br-1:H-1:	C-3:	C-4:C-3:C-4:	C(CCC)(Br)(H)	Br(CCH)	C(CCHH)(CBrH)(CH3)	C(CCC)(Br)(H)	Br(CCH)	C(CCHH)(CBrH)(CH3)	124.5650	0.000	1	124.5650	0.000	1	124.8160	0.126	2	124.4730	0.416	3	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:1:1:	3:	4:3:4:	C-3:Br-1:H-1:	C-3:	C-4:C-3:C-4:	C(CCC)(Br)(H)	Br(CCH)	C(CN[6]HH)(CBrH)(CH3)	C(CCC)(Br)(H)	Br(CCH)	C(CN[6]HH)(CBrH)(CH3)	125.0670	0.000	1	125.0670	0.000	1	124.8160	0.126	2	124.4730	0.416	3	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:2:1:	3:	3:2:1:	C-3:N-2:Br-1:	C-3:	C-3:O-2:O-1:	C(COO)(NN)(Br)	Br(CCN)	C(CBrN)(OC)(O)	C(COO)(NN)(Br)	Br(CCN)	C(CBrN)(OC)(O)	114.9930	0.000	1	114.9930	0.000	1	114.9930	0.000	1	114.9930	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:2:1:	3:	3:3:1:	C-3:C-2:Br-1:	C-3:	N[5]-3:C-3:H-1:	C(CN[5]H)(CN)(Br)	Br(CCC)	C(N[5]C[5]2)(CBrC)(H)	C(CN[5]H)(CN)(Br)	Br(CCC)	C(N[5]C[5]2)(CBrC)(H)	119.2300	0.000	1	119.2300	0.000	1	119.2300	0.000	1	118.2570	1.893	2	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:2:1:	3:	3:3:1:	C-3:S-2:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(SC[6a])(Br)	Br(CCS)	C(C[6a]C[6a]2)(CBrS)(H)	C(CC[6a]H)(SC[6a])(Br)	Br(CCS)	C(C[6a]C[6a]2)(CBrS)(H)	117.2840	0.000	1	117.2840	0.000	1	117.2840	0.000	1	118.2570	1.893	2	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:2:1:	3:	3:3:4:	C-3:C-2:Br-1:	C-3:	C-3:C-3:C-4:	C(CCC)(COs)(Br)	Br(CCC)	C(CBrC)2(CH3)	C(CCC)(COs)(Br)	Br(CCC)	C(CBrC)2(CH3)	125.2560	0.000	1	125.2560	0.000	1	125.2560	0.000	1	125.2560	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:2:1:	3:	4:3:1:	C-3:C-2:Br-1:	C-3:	C[5]-4:C-3:H-1:	C(CC[5]H)(CC)(Br)	Br(CCC)	C(C[5]C[5]2Fe)(CBrC)(H)	C(CC[5]H)(CC)(Br)	Br(CCC)	C(C[5]C[5]2Fe)(CBrC)(H)	122.5450	0.000	1	122.5450	0.000	1	122.5450	0.000	1	122.5450	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	2:3:1:	C-3:C-3:Br-1:	C-3:	N-2:C-3:H-1:	C(CHN)(COO)(Br)	Br(CCC)	C(NC[6a])(CBrC)(H)	C(CHN)(COO)(Br)	Br(CCC)	C(NC[6a])(CBrC)(H)	119.6840	0.000	1	119.6840	0.000	1	119.6840	0.000	1	119.6840	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:1:1:	C-3:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(CCH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	C(CCH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	119.1660	0.000	1	119.1660	0.000	1	119.1660	0.000	1	117.7275	5.060	6	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:1:1:	C-3:C-3:Br-1:	C-3:	C-3:H-1:O-1:	C(CC[6a]N)(CHO)(Br)	Br(CCC)	C(CBrC)(H)(O)	C(CC[6a]N)(CHO)(Br)	Br(CCC)	C(CBrC)(H)(O)	115.7037	0.273	3	115.7037	0.075	3	117.4398	5.705	5	117.7275	5.060	6	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:1:1:	C-3:C-3:Br-1:	C-3:	C-3:H-1:O-1:	C(CHO)2(Br)	Br(CCC)	C(CBrC)(H)(O)	C(CHO)2(Br)	Br(CCC)	C(CBrC)(H)(O)	120.0440	0.250	2	120.0440	0.063	2	117.4398	5.705	5	117.7275	5.060	6	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C-3:C-3:Br-1:	C-3:	C-3:O-2:H-1:	C(CHO)2(Br)	Br(CCC)	C(CBrC)(OH)(H)	C(CHO)2(Br)	Br(CCC)	C(CBrC)(OH)(H)	121.8375	0.286	2	121.8375	0.082	2	121.8375	0.082	2	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C-3:C-3:Br-1:	C-3:	C-3:O-2:O-1:	C(CCC)(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	C(CCC)(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	114.1215	1.703	2	114.1215	2.902	2	113.6063	6.625	12	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C-3:C-3:Br-1:	C-3:	C-3:O-2:O-1:	C(CCH)(COO)(Br)	Br(CCC)	C(CBrC)(OH)(O)	C(CCH)(COO)(Br)	Br(CCC)	C(CBrC)(OH)(O)	111.3070	0.000	1	111.3070	0.000	1	113.6063	6.625	12	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C-3:C-3:Br-1:	C-3:	C-3:O-2:O-1:	C(CC[5a]H)(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	C(CC[5a]H)(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	115.3260	3.541	2	115.3260	12.540	2	113.6063	6.625	12	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C-3:C-3:Br-1:	C-3:	C-3:O-2:O-1:	C(CC[6a]H)(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	C(CC[6a]H)(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	111.4890	0.000	1	111.4890	0.000	1	113.6063	6.625	12	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C-3:C-3:Br-1:	C-3:	C-3:O-2:O-1:	C(CC[6a]N[4])(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	C(CC[6a]N[4])(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	112.4336	0.381	5	112.4336	0.145	5	113.6063	6.625	12	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C-3:C-3:Br-1:	C-3:	C-3:O-2:O-1:	C(CHN)(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	C(CHN)(COO)(Br)	Br(CCC)	C(CBrC)(OC)(O)	119.4170	0.000	1	119.4170	0.000	1	113.6063	6.625	12	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C[5]-3:C-3:Br-1:	C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(Br)	Br(CC[5]C)	C(CC[5]Br)(OC)(O)	C(C[5]C[5]O[5])(COO)(Br)	Br(CC[5]C)	C(CC[5]Br)(OC)(O)	114.6625	0.303	2	114.6625	0.092	2	114.6625	0.092	2	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:1:	C[6]-3:C-3:Br-1:	C-3:	C-3:O-2:O-1:	C(C[6]C[6]2)(COO)(Br)	Br(CC[6]C)	C(CC[6]Br)(OC)(O)	C(C[6]C[6]2)(COO)(Br)	Br(CC[6]C)	C(CC[6]Br)(OC)(O)	113.3610	0.000	1	113.3610	0.000	1	113.3610	0.000	1	114.6845	11.943	17	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:2:	C-3:C-3:Br-1:	C-3:	C-3:O-2:O-2:	C(CIrC)(COO)(Br)	Br(CCC)	C(CBrC)(OIr)(OC)	C(CIrC)(COO)(Br)	Br(CCC)	C(CBrC)(OIr)(OC)	116.9363	2.554	4	116.9363	6.524	4	116.7068	5.156	5	116.7068	5.156	5	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:2:2:	C-3:C-3:Br-1:	C-3:	C-3:O-2:O-2:	C(COsC)(COO)(Br)	Br(CCC)	C(CBrC)(OOs)(OC)	C(COsC)(COO)(Br)	Br(CCC)	C(CBrC)(OOs)(OC)	115.7890	0.000	1	115.7890	0.000	1	116.7068	5.156	5	116.7068	5.156	5	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)(CNO)(Br)	Br(CCC)	C(CBrC)(CNO)(Br)	C(CBrC)(CNO)(Br)	Br(CCC)	C(CBrC)(CNO)(Br)	119.6540	0.000	1	119.6540	0.000	1	115.8255	29.315	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:Br-1:	C(CBrC)2(Br)	Br(CCC)	C(CBrC)2(Br)	C(CBrC)2(Br)	Br(CCC)	C(CBrC)2(Br)	111.9970	0.000	1	111.9970	0.000	1	115.8255	29.315	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCH)(H)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCH)(H)	115.7429	0.842	7	115.7429	0.709	7	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)2(H)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)2(H)	114.3840	0.777	5	114.3840	0.603	5	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CC[6]C)(CBrC)(H)	C(CCH)(CCO)(Br)	Br(CCC)	C(CC[6]C)(CBrC)(H)	115.8420	0.000	1	115.8420	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CN[5]O)(CBrC)(H)	C(CCH)(CCO)(Br)	Br(CCC)	C(CN[5]O)(CBrC)(H)	117.6880	0.552	2	117.6880	0.304	2	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CHH)(Br)	Br(CCC)	C(CC[6a]C)(CBrC)(H)	C(CCH)(CHH)(Br)	Br(CCC)	C(CC[6a]C)(CBrC)(H)	112.2040	0.000	1	112.2040	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)(CHN)(Br)	Br(CCC)	C(CBrC)(CHH)(H)	C(CCH)(CHN)(Br)	Br(CCC)	C(CBrC)(CHH)(H)	115.9840	0.000	1	115.9840	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)(COO)(Br)	Br(CCC)	C(CN[5]O)(CBrC)(H)	C(CCH)(COO)(Br)	Br(CCC)	C(CN[5]O)(CBrC)(H)	116.3830	0.000	1	116.3830	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(Br)	Br(CCC)	C(CBrC)(CCH)(H)	C(CCH)2(Br)	Br(CCC)	C(CBrC)(CCH)(H)	119.6110	0.157	2	119.6110	0.025	2	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(Br)	Br(CCC)	C(CBrC)2(H)	C(CCH)2(Br)	Br(CCC)	C(CBrC)2(H)	115.5668	0.608	5	115.5668	0.370	5	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(Br)	Br(CCC)	C(CC[5]H)(CBrC)(H)	C(CCH)2(Br)	Br(CCC)	C(CC[5]H)(CBrC)(H)	116.4910	2.811	2	116.4910	7.904	2	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CCH)2(Br)	Br(CCC)	C(CC[6a]H)(CBrC)(H)	C(CCH)2(Br)	Br(CCC)	C(CC[6a]H)(CBrC)(H)	116.5980	1.220	2	116.5980	1.490	2	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CC[5]H)(CCH)(Br)	Br(CCC)	C(CBrC)(CCH)(H)	C(CC[5]H)(CCH)(Br)	Br(CCC)	C(CBrC)(CCH)(H)	114.5465	0.889	2	114.5465	0.790	2	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CC[6a]H)(CCH)(Br)	Br(CCC)	C(CBrC)(CCH)(H)	C(CC[6a]H)(CCH)(Br)	Br(CCC)	C(CBrC)(CCH)(H)	115.6730	0.000	1	115.6730	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CC[6a]H)(CCH)(Br)	Br(CCC)	C(CC[6a]H)(CBrC)(H)	C(CC[6a]H)(CCH)(Br)	Br(CCC)	C(CC[6a]H)(CBrC)(H)	115.0980	0.033	2	115.0980	0.001	2	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CC[6a]O)(CCH)(Br)	Br(CCC)	C(CBrC)(CNO)(H)	C(CC[6a]O)(CCH)(Br)	Br(CCC)	C(CBrC)(CNO)(H)	119.9500	0.000	1	119.9500	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CIrC)(CCH)(Br)	Br(CCC)	C(CBrC)2(H)	C(CIrC)(CCH)(Br)	Br(CCC)	C(CBrC)2(H)	110.5080	0.000	1	110.5080	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CIrH)(CCH)(Br)	Br(CCC)	C(CBrC)(CCH)(H)	C(CIrH)(CCH)(Br)	Br(CCC)	C(CBrC)(CCH)(H)	111.9180	0.000	1	111.9180	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CIrH)(CCH)(Br)	Br(CCC)	C(CBrC)2(H)	C(CIrH)(CCH)(Br)	Br(CCC)	C(CBrC)2(H)	114.6200	0.000	1	114.6200	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(CN[5]O)(CCH)(Br)	Br(CCC)	C(CBrC)(CCO)(H)	C(CN[5]O)(CCH)(Br)	Br(CCC)	C(CBrC)(CCO)(H)	119.3350	0.000	1	119.3350	0.000	1	115.7035	4.175	39	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-1:	C(CCC)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(O)	C(CCC)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(O)	110.3720	0.000	1	110.3720	0.000	1	112.3059	0.909	8	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCH)(O)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCH)(O)	113.4460	0.000	1	113.4460	0.000	1	112.3059	0.909	8	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(O)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(O)	112.5650	0.000	1	112.5650	0.000	1	112.3059	0.909	8	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)2(O)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)2(O)	111.7940	0.000	1	111.7940	0.000	1	112.3059	0.909	8	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CC[6]C)(CBrC)(O)	C(CCH)(CCO)(Br)	Br(CCC)	C(CC[6]C)(CBrC)(O)	112.3977	0.434	3	112.3977	0.189	3	112.3059	0.909	8	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CC[6a]C)(CBrC)(O)	C(CCH)(CCO)(Br)	Br(CCC)	C(CC[6a]C)(CBrC)(O)	113.0770	0.000	1	113.0770	0.000	1	112.3059	0.909	8	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C-3:N-3:O-1:	C(CCH)(CNO)(Br)	Br(CCC)	C(CBrC)(NCS)(O)	C(CCH)(CNO)(Br)	Br(CCC)	C(CBrC)(NCS)(O)	113.9910	0.000	1	113.9910	0.000	1	113.9910	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CCC)(Br)	Br(CCC)	C(C[5]C[5]2)(CBrC)(H)	C(CC[5]H)(CCC)(Br)	Br(CCC)	C(C[5]C[5]2)(CBrC)(H)	112.1350	0.000	1	112.1350	0.000	1	114.4005	10.265	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[5]-3:C-3:H-1:	C(CC[5]H)(CCH)(Br)	Br(CCC)	C(C[5]C[5]2)(CBrC)(H)	C(CC[5]H)(CCH)(Br)	Br(CCC)	C(C[5]C[5]2)(CBrC)(H)	116.6660	0.000	1	116.6660	0.000	1	114.4005	10.265	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(COO)(Br)	Br(CCC)	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	C(CC[5a]H)(COO)(Br)	Br(CCC)	C(C[5a]C[5a,6a]C[5a])(CBrC)(H)	122.9760	0.000	1	122.9760	0.000	1	123.3670	0.306	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[5a]-3:C-3:H-1:	C(CC[5a]H)(COO)(Br)	Br(CCC)	C(C[5a]C[5a]N[5a])(CBrC)(H)	C(CC[5a]H)(COO)(Br)	Br(CCC)	C(C[5a]C[5a]N[5a])(CBrC)(H)	123.7580	0.000	1	123.7580	0.000	1	123.3670	0.306	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[5a]-3:C-3:O-1:	C(CC[5a]O)(CC[6a]H)(Br)	Br(CCC)	C(C[5a]C[5a]N[5a])(CBrC)(O)	C(CC[5a]O)(CC[6a]H)(Br)	Br(CCC)	C(C[5a]C[5a]N[5a])(CBrC)(O)	112.1520	0.000	1	112.1520	0.000	1	112.1520	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[5a]O)(CC[6a]H)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	C(CC[5a]O)(CC[6a]H)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	125.7130	0.000	1	125.7130	0.000	1	123.9195	2.942	15	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCH)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	C(CC[6a]H)(CCH)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	121.7923	0.786	3	121.7923	0.618	3	123.9195	2.942	15	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CCO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	C(CC[6a]H)(CCO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	123.2900	0.000	1	123.2900	0.000	1	123.9195	2.942	15	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CC[6a]O)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	C(CC[6a]H)(CC[6a]O)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	123.9838	1.253	8	123.9838	1.570	8	123.9195	2.942	15	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(CN[5]O)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	C(CC[6a]H)(CN[5]O)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	126.8530	0.000	1	126.8530	0.000	1	123.9195	2.942	15	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6a]H)(COO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	C(CC[6a]H)(COO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	125.6900	0.000	1	125.6900	0.000	1	123.9195	2.942	15	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]H)(CC[6a]O)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(O)	C(CC[6a]H)(CC[6a]O)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(O)	113.2638	0.619	8	113.2638	0.383	8	112.9117	1.451	9	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:O-1:	C(CC[6a]O)(CCH)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(O)	C(CC[6a]O)(CCH)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(O)	110.0950	0.000	1	110.0950	0.000	1	112.9117	1.451	9	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	N-3:C-3:H-1:	C(CCH)(CHN)(Br)	Br(CCC)	C(NC[6a]S)(CBrC)(H)	C(CCH)(CHN)(Br)	Br(CCC)	C(NC[6a]S)(CBrC)(H)	112.8780	0.000	1	112.8780	0.000	1	112.8780	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	N-3:C-3:O-1:	C(CBrC)(CNO)(Br)	Br(CCC)	C(NC[6a]C)(CBrC)(O)	C(CBrC)(CNO)(Br)	Br(CCC)	C(NC[6a]C)(CBrC)(O)	114.2050	0.000	1	114.2050	0.000	1	114.2050	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	N[5]-3:C-3:O-1:	C(CC[6a]H)(CN[5]O)(Br)	Br(CCC)	C(N[5]C[5]2)(CBrC)(O)	C(CC[6a]H)(CN[5]O)(Br)	Br(CCC)	C(N[5]C[5]2)(CBrC)(O)	110.7080	0.000	1	110.7080	0.000	1	111.9800	3.236	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:C-3:Br-1:	C-3:	N[5]-3:C-3:O-1:	C(CN[5]O)(CCH)(Br)	Br(CCC)	C(N[5]C[5,6a]C[5])(CBrC)(O)	C(CN[5]O)(CCH)(Br)	Br(CCC)	C(N[5]C[5,6a]C[5])(CBrC)(O)	113.2520	0.000	1	113.2520	0.000	1	111.9800	3.236	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:N-3:Br-1:	C-3:	C-3:N-3:Br-1:	C(CBrN)(NCoO)(Br)	Br(CCN)	C(CBrN)(NCoO)(Br)	C(CBrN)(NCoO)(Br)	Br(CCN)	C(CBrN)(NCoO)(Br)	122.7589	1.233	21	122.7589	1.521	21	122.7357	1.388	23	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:N-3:Br-1:	C-3:	C-3:N-3:Br-1:	C(CBrN)(NFeO)(Br)	Br(CCN)	C(CBrN)(NFeO)(Br)	C(CBrN)(NFeO)(Br)	Br(CCN)	C(CBrN)(NFeO)(Br)	122.4920	0.044	2	122.4920	0.002	2	122.7357	1.388	23	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C-3:N-3:Br-1:	C-3:	C[6a]-3:C-3:Br-1:	C(CC[6a]Br)(NCS)(Br)	Br(CCN)	C(C[6a]C[6a]2)(CBrN)(Br)	C(CC[6a]Br)(NCS)(Br)	Br(CCN)	C(C[6a]C[6a]2)(CBrN)(Br)	118.2800	0.000	1	118.2800	0.000	1	118.2800	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[5]-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(Br)	Br(CC[5]C)	C(CC[5]Br)(CCC)(H)	C(C[5]C[5]2)(CCH)(Br)	Br(CC[5]C)	C(CC[5]Br)(CCC)(H)	113.4910	0.000	1	113.4910	0.000	1	113.4910	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:Br-1:	C(C[6]C[6]2)(CC[6a]Br)(Br)	Br(CC[6]C)	C(C[6a]C[6a]2)(CC[6]Br)(Br)	C(C[6]C[6]2)(CC[6a]Br)(Br)	Br(CC[6]C)	C(C[6a]C[6a]2)(CC[6]Br)(Br)	120.5460	0.000	2	120.5460	0.000	2	120.5460	0.000	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[6]-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(C[6]C[6]2)(CC[6a]H)(Br)	Br(CC[6]C)	C(C[6a]C[6a]2)(CC[6]Br)(H)	C(C[6]C[6]2)(CC[6a]H)(Br)	Br(CC[6]C)	C(C[6a]C[6a]2)(CC[6]Br)(H)	123.0600	0.000	1	123.0600	0.000	1	123.0600	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(CCH)(H)	118.2570	1.239	4	118.2570	1.534	4	118.6336	1.860	5	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(CC[6a]O)(H)	120.1400	0.000	1	120.1400	0.000	1	118.6336	1.860	5	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C-3:N-3:Br-1:	C(C[6a]C[6a]2)(CBrN)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(NCS)(Br)	C(C[6a]C[6a]2)(CBrN)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(NCS)(Br)	118.4350	0.000	1	118.4350	0.000	1	118.4350	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C[6]-3:C-3:Br-1:	C(C[6a]C[6a]2)(CC[6]Br)(Br)	Br(CC[6a]C)	C(C[6]C[6]2)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CC[6]Br)(Br)	Br(CC[6a]C)	C(C[6]C[6]2)(CC[6a]Br)(Br)	119.0460	0.000	2	119.0460	0.000	2	119.0460	0.000	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C[6]-3:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(Br)	Br(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]Br)(H)	C(C[6a]C[6a]2)(CC[6]H)(Br)	Br(CC[6a]C)	C(C[6]C[6]N[6])(CC[6a]Br)(H)	120.9740	0.000	1	120.9740	0.000	1	120.9740	0.000	1	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:Br-1:	C(C[6a]C[6a]2)(CC[6a]Br)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CC[6a]Br)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br)(Br)	118.7382	5.669	9	118.7382	32.136	9	118.7382	32.136	9	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:1:	N[6]-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:O-1:	C(N[6]C[6]2)(CC[6a]O)(Br)	Br(CN[6]C)	C(C[6a]C[6a]2)(CN[6]Br)(O)	C(N[6]C[6]2)(CC[6a]O)(Br)	Br(CN[6]C)	C(C[6a]C[6a]2)(CN[6]Br)(O)	113.0125	0.364	2	113.0125	0.133	2	113.0125	0.133	2	117.9728	20.606	131	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:2:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(OCu)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(OCu)	112.4880	0.000	1	112.4880	0.000	1	113.8828	2.531	6	114.6219	5.933	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:2:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(OH)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(OH)	116.8760	0.000	1	116.8760	0.000	1	113.8828	2.531	6	114.6219	5.933	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:2:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(OPd)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(OPd)	113.1160	0.725	2	113.1160	0.526	2	113.8828	2.531	6	114.6219	5.933	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:2:	C-3:C-3:Br-1:	C-3:	C-3:C-3:O-2:	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(ORe)	C(CCH)(CCO)(Br)	Br(CCC)	C(CBrC)(CCO)(ORe)	113.8505	0.220	2	113.8505	0.048	2	113.8828	2.531	6	114.6219	5.933	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:2:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:N-2:	C(CC[6a]N)(CHO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(NC)	C(CC[6a]N)(CHO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(NC)	119.0560	0.000	1	119.0560	0.000	1	119.0560	0.000	1	114.6219	5.933	7	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C-3:C-3:Br-1:	C-3:	C-3:C-3:C-3:	C(CCC)(COO)(Br)	Br(CCC)	C(CBrC)(CCC)(COO)	C(CCC)(COO)(Br)	Br(CCC)	C(CBrC)(CCC)(COO)	120.7305	0.238	2	120.7305	0.057	2	120.7305	0.057	2	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C-3:C-3:Br-1:	C-3:	C-3:N-3:N-3:	C(CCN)(CNN)(Br)	Br(CCC)	C(CBrC)(NCC)2	C(CCN)(CNN)(Br)	Br(CCC)	C(CBrC)(NCC)2	108.8120	0.000	1	108.8120	0.000	1	108.8120	0.000	1	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:N-3:	C(CC[6a]N)(CHO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(NCH)	C(CC[6a]N)(CHO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(NCH)	119.8830	0.286	2	119.8830	0.082	2	119.8830	0.082	2	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C-3:C-3:Br-1:	C-3:	C[6a]-3:N[4]-3:C-3:	C(CC[6a]N[4])(COO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(N[4]C[4]2)(CBrC)	C(CC[6a]N[4])(COO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(N[4]C[4]2)(CBrC)	119.8960	0.464	4	119.8960	0.215	4	119.8960	0.215	4	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C-3:C-3:Br-1:	C-3:	N[4]-3:C[6a]-3:C-3:	C(CC[6a]N[4])(COO)(Br)	Br(CCC)	C(N[4]C[4,6]C[4])(C[6a]C[6a]2)(CBrC)	C(CC[6a]N[4])(COO)(Br)	Br(CCC)	C(N[4]C[4,6]C[4])(C[6a]C[6a]2)(CBrC)	120.5890	0.000	1	120.5890	0.000	1	120.5890	0.000	1	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C[6]-3:C-3:Br-1:	C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6]C[6]2)(CC[6a]2)(Br)	Br(CC[6]C)	C(C[6a]C[6a]2)2(CC[6]Br)	C(C[6]C[6]2)(CC[6a]2)(Br)	Br(CC[6]C)	C(C[6a]C[6a]2)2(CC[6]Br)	119.5500	0.000	1	119.5500	0.000	1	119.5500	0.000	1	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:Br-1:	C-3:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CCN)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(CC[6a]O)(NCS)	C(C[6a]C[6a]2)(CCN)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(CC[6a]O)(NCS)	120.7750	0.000	1	120.7750	0.000	1	119.3325	4.162	2	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:Br-1:	C-3:	C-3:C-3:N-3:	C(C[6a]C[6a]2)(CCN)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(COO)(NCH)	C(C[6a]C[6a]2)(CCN)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(COO)(NCH)	117.8900	0.000	1	117.8900	0.000	1	119.3325	4.162	2	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:Br-1:	C-3:	C[6a]-3:B[5]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]B[5])(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]Br)	C(C[6a]C[6a]2)(CC[6a]B[5])(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(B[5]O[5]2)(CC[6a]Br)	117.4190	0.000	1	117.4190	0.000	1	117.4190	0.000	1	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:B-3:	C(C[6a]C[6a]2)(CC[6a]B)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br)(BBr2)	C(C[6a]C[6a]2)(CC[6a]B)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br)(BBr2)	116.9410	0.000	1	116.9410	0.000	1	116.9410	0.000	1	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]N)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br)(NCC)	C(C[6a]C[6a]2)(CC[6a]N)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br)(NCC)	117.3850	0.437	2	117.3850	0.191	2	117.3850	0.191	2	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	C[6a]-3:C-3:Br-1:	C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]Br)	C(C[6a]C[6a]2)(CC[6a]2)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)2(CC[6a]Br)	119.5856	0.181	5	119.5856	0.033	5	119.5856	0.033	5	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:3:	N-3:C-3:Br-1:	C-3:	C-3:N-3:C-3:	C(NFeO)(CCN)(Br)	Br(CCN)	C(CBrN)(NFeO)(CCN)	C(NFeO)(CCN)(Br)	Br(CCN)	C(CBrN)(NFeO)(CCN)	124.6040	0.000	1	124.6040	0.000	1	124.6040	0.000	1	119.1343	7.615	23	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:4:	C-3:C-3:Br-1:	C-3:	C-3:C-3:C-4:	C(COsH)(CCC)(Br)	Br(CCC)	C(CBrC)2(CH3)	C(COsH)(CCC)(Br)	Br(CCC)	C(CBrC)2(CH3)	115.2820	0.000	1	115.2820	0.000	1	115.2820	0.000	1	119.0119	3.669	9	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:4:	C-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:C-4:	C(CC[6a]C)(CCO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(CH3)	C(CC[6a]C)(CCO)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(CH3)	121.4785	0.470	2	121.4785	0.221	2	121.4785	0.221	2	119.0119	3.669	9	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:4:	C-3:C-3:Br-1:	C-3:	N-3:C-3:C-4:	C(CCN)(CCO)(Br)	Br(CCC)	C(NC[6]H)(CBrC)(CH3)	C(CCN)(CCO)(Br)	Br(CCC)	C(NC[6]H)(CBrC)(CH3)	118.6110	0.867	4	118.6110	0.752	4	118.6110	0.752	4	119.0119	3.669	9	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:3:4:	C[6a]-3:C-3:Br-1:	C-3:	C[6a]-3:C-3:C-4:	C(C[6a]C[6a]2)(CC[6a]C)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br)(CCHH)	C(C[6a]C[6a]2)(CC[6a]C)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]Br)(CCHH)	119.2120	0.263	2	119.2120	0.069	2	119.2120	0.069	2	119.0119	3.669	9	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:4:1:	B[5]-3:C-3:Br-1:	C-3:	C-3:C-4:H-1:	C(B[5]O[5]2)(CCH)(Br)	Br(CB[5]C)	C(CB[5]Br)(CCHH)(H)	C(B[5]O[5]2)(CCH)(Br)	Br(CB[5]C)	C(CB[5]Br)(CCHH)(H)	119.9760	0.000	1	119.9760	0.000	1	119.9760	0.000	1	117.2138	2.020	6	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:4:1:	C-3:C-3:Br-1:	C-3:	C-3:C-4:O-1:	C(CCN)(CCO)(Br)	Br(CCC)	C(CBrC)(CH3)(O)	C(CCN)(CCO)(Br)	Br(CCC)	C(CBrC)(CH3)(O)	116.6223	0.551	4	116.6223	0.304	4	116.6223	0.304	4	117.2138	2.020	6	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:4:1:	C[6a]-3:C-3:Br-1:	C-3:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CCH)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(CC3)(H)	C(C[6a]C[6a]2)(CCH)(Br)	Br(CC[6a]C)	C(CC[6a]Br)(CC3)(H)	116.8180	0.000	1	116.8180	0.000	1	116.8180	0.000	1	117.2138	2.020	6	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:4:3:	C[6a]-3:C-3:Br-1:	C-3:	C[6a]-3:S-4:C-3:	C(C[6a]C[6a]2)(CC[6a]S)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Br)	C(C[6a]C[6a]2)(CC[6a]S)(Br)	Br(CC[6a]C)	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]Br)	122.9390	0.000	1	122.9390	0.000	1	122.9390	0.000	1	122.2495	0.951	2	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	3:4:3:	N[5]-3:C-3:Br-1:	C-3:	C[6a]-3:C-4:C-3:	C(N[5]C[5]2)(CC[6a]C)(Br)	Br(CN[5]C)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Br)	C(N[5]C[5]2)(CC[6a]C)(Br)	Br(CN[5]C)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]Br)	121.5600	0.000	1	121.5600	0.000	1	121.5600	0.000	1	122.2495	0.951	2	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C-3:C-3:Br-1:	C-3:	C-4:C-3:Br-1:	C(CBrC)2(Br)	Br(CCC)	C(CN[5]HH)(CBrC)(Br)	C(CBrC)2(Br)	Br(CCC)	C(CN[5]HH)(CBrC)(Br)	120.5100	0.000	1	120.5100	0.000	1	120.5100	0.000	1	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C-3:C-3:Br-1:	C-3:	C-4:C-3:H-1:	C(CCH)(CNO)(Br)	Br(CCC)	C(CCHH)(CBrC)(H)	C(CCH)(CNO)(Br)	Br(CCC)	C(CCHH)(CBrC)(H)	120.0050	0.000	1	120.0050	0.000	1	120.0050	0.000	1	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C-3:C-3:Br-1:	C-3:	C-4:C-3:O-1:	C(CCH)(CCO)(Br)	Br(CCC)	C(CC[5]HH)(CBrC)(O)	C(CCH)(CCO)(Br)	Br(CCC)	C(CC[5]HH)(CBrC)(O)	113.5655	0.535	2	113.5655	0.287	2	112.2580	3.175	5	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C-3:C-3:Br-1:	C-3:	C-4:C-3:O-1:	C(CC[6a]C)(CCO)(Br)	Br(CCC)	C(CCHH)(CBrC)(O)	C(CC[6a]C)(CCO)(Br)	Br(CCC)	C(CCHH)(CBrC)(O)	110.4465	1.190	2	110.4465	1.416	2	112.2580	3.175	5	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C-3:C-3:Br-1:	C-3:	C-4:C-3:O-1:	C(CC[6a]H)(CCO)(Br)	Br(CCC)	C(CCHH)(CBrC)(O)	C(CC[6a]H)(CCO)(Br)	Br(CCC)	C(CCHH)(CBrC)(O)	113.2660	0.000	1	113.2660	0.000	1	112.2580	3.175	5	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C-3:C-3:Br-1:	C-3:	C[5]-4:C-3:H-1:	C(CC[5]H)(CCH)(Br)	Br(CCC)	C(C[5]C[5]2H)(CBrC)(H)	C(CC[5]H)(CCH)(Br)	Br(CCC)	C(C[5]C[5]2H)(CBrC)(H)	117.6970	0.000	1	117.6970	0.000	1	117.6970	0.000	1	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C-3:C-3:Br-1:	C-3:	C[6]-4:C-3:H-1:	C(CC[6]H)(CC[6]O)(Br)	Br(CCC)	C(C[6]C[6]2H)(CBrC)(H)	C(CC[6]H)(CC[6]O)(Br)	Br(CCC)	C(C[6]C[6]2H)(CBrC)(H)	118.0750	1.510	2	118.0750	2.281	2	118.0750	2.281	2	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C-3:C-3:Br-1:	C-3:	C[6]-4:C-3:O-1:	C(CC[6]H)(CC[6]O)(Br)	Br(CCC)	C(C[6]C[6]2H)(CBrC)(O)	C(CC[6]H)(CC[6]O)(Br)	Br(CCC)	C(C[6]C[6]2H)(CBrC)(O)	114.9150	0.578	2	114.9150	0.335	2	114.9150	0.335	2	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C-4:C-3:Br-1:	C(C[6a]C[6a]2)(CBrC)(Br)	Br(CC[6a]C)	C(CC[6a]CH)(CC[6a]Br)(Br)	C(C[6a]C[6a]2)(CBrC)(Br)	Br(CC[6a]C)	C(CC[6a]CH)(CC[6a]Br)(Br)	121.9128	0.340	5	121.9128	0.116	5	121.9128	0.116	5	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(Br)	Br(CC[6a]C)	C(CC[6a]2H)(CC[6a]Br)(H)	C(C[6a]C[6a]2)(CCH)(Br)	Br(CC[6a]C)	C(CC[6a]2H)(CC[6a]Br)(H)	119.9770	0.000	1	119.9770	0.000	1	119.9770	0.000	1	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:1:	C[6a]-3:C-3:Br-1:	C-3:	C[6]-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]H)(Br)	Br(CC[6a]C)	C(C[6]C[6,6]C[6]H)(CC[6a]Br)(H)	C(C[6a]C[6a]2)(CC[6]H)(Br)	Br(CC[6a]C)	C(C[6]C[6,6]C[6]H)(CC[6a]Br)(H)	117.4063	0.494	3	117.4063	0.244	3	117.4063	0.244	3	117.4877	14.329	21	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:3:	C-3:C-3:Br-1:	C-3:	C-4:C-3:C-3:	C(CCC)(CCO)(Br)	Br(CCC)	C(CCCH)(CBrC)(CCH)	C(CCC)(CCO)(Br)	Br(CCC)	C(CCCH)(CBrC)(CCH)	118.3120	0.000	1	118.3120	0.000	1	117.6120	0.980	2	119.0030	6.295	3	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:3:	C-3:C-3:Br-1:	C-3:	C-4:C-3:C-3:	C(CC[5]H)(CCC)(Br)	Br(CCC)	C(CCHH)(CBrC)(CCH)	C(CC[5]H)(CCC)(Br)	Br(CCC)	C(CCHH)(CBrC)(CCH)	116.9120	0.000	1	116.9120	0.000	1	117.6120	0.980	2	119.0030	6.295	3	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:3:1:	3:	4:3:3:	C-3:C-3:Br-1:	C-3:	C-4:C-3:N-3:	C(CCN)(CNN)(Br)	Br(CCC)	C(CCCO)(CBrC)(NCC)	C(CCN)(CNN)(Br)	Br(CCC)	C(CCCO)(CBrC)(NCC)	121.7850	0.000	1	121.7850	0.000	1	121.7850	0.000	1	119.0030	6.295	3	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:4:1:	3:	3:4:1:	C-3:Si-4:Br-1:	C-3:	C-3:Si-4:Br-1:	C(CBrSi)(SiC3)(Br)	Br(CSiC)	C(CBrSi)(SiC3)(Br)	C(CBrSi)(SiC3)(Br)	Br(CSiC)	C(CBrSi)(SiC3)(Br)	114.1720	0.000	1	114.1720	0.000	1	114.1720	0.000	1	114.1720	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	3:4:1:	3:	3:4:3:	C-3:C-4:Br-1:	C-3:	C[6a]-3:C-4:C-3:	C(CC[6a]C)(CCHH)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CCHH)(CBrC)	C(CC[6a]C)(CCHH)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CCHH)(CBrC)	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1	119.6020	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:Br-1:H-1:	C(CN[5]HH)(CBrH)(Br)	Br(CCC)	C(CBrC)(Br)(H)	C(CN[5]HH)(CBrH)(Br)	Br(CCC)	C(CBrC)(Br)(H)	123.6180	0.505	2	123.6180	0.255	2	123.3583	0.330	3	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:Br-1:H-1:	C(CN[5a]HH)(CBrH)(Br)	Br(CCC)	C(CBrC)(Br)(H)	C(CN[5a]HH)(CBrH)(Br)	Br(CCC)	C(CBrC)(Br)(H)	122.8390	0.000	1	122.8390	0.000	1	123.3583	0.330	3	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(CCHH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	C(CCHH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	118.4090	0.000	1	118.4090	0.000	1	118.3870	0.468	7	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(CC[3x6]CH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	C(CC[3x6]CH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	119.2270	0.000	1	119.2270	0.000	1	118.3870	0.468	7	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(CC[5,5,6]HH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	C(CC[5,5,6]HH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	118.0300	0.000	1	118.0300	0.000	1	118.3870	0.468	7	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(CC[6]HH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	C(CC[6]HH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	118.5190	0.000	1	118.5190	0.000	1	118.3870	0.468	7	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(CC[6a]CC)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	C(CC[6a]CC)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	117.2600	0.000	1	117.2600	0.000	1	118.3870	0.468	7	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(CC[6a]CH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	C(CC[6a]CH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	118.0990	0.000	1	118.0990	0.000	1	118.3870	0.468	7	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C-4:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(CC[6a]HH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	C(CC[6a]HH)(CHH)(Br)	Br(CCC)	C(CBrC)(H)2	119.1650	0.000	1	119.1650	0.000	1	118.3870	0.468	7	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:1:1:	C[5]-4:C-3:Br-1:	C-3:	C-3:H-1:H-1:	C(C[5]C[5]2H)(CHH)(Br)	Br(CC[5]C)	C(CC[5]Br)(H)2	C(C[5]C[5]2H)(CHH)(Br)	Br(CC[5]C)	C(CC[5]Br)(H)2	120.0980	0.000	1	120.0980	0.000	1	120.0980	0.000	1	119.8984	5.541	11	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:3:1:	C-4:C-3:Br-1:	C-3:	C-3:C-3:Br-1:	C(CN[5]HH)(CBrC)(Br)	Br(CCC)	C(CBrC)2(Br)	C(CN[5]HH)(CBrC)(Br)	Br(CCC)	C(CBrC)2(Br)	116.2720	0.000	1	116.2720	0.000	1	116.2720	0.000	1	120.7806	8.802	13	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:3:1:	C-4:C-3:Br-1:	C-3:	C-3:N-3:H-1:	C(CC[6]HH)(CHN)(Br)	Br(CCC)	C(CBrC)(NCC)(H)	C(CC[6]HH)(CHN)(Br)	Br(CCC)	C(CBrC)(NCC)(H)	119.9970	0.000	1	119.9970	0.000	1	119.9970	0.000	1	120.7806	8.802	13	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:3:1:	C-4:C-3:Br-1:	C-3:	C[6a]-3:C-3:Br-1:	C(CC[6a]CH)(CC[6a]Br)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(Br)	C(CC[6a]CH)(CC[6a]Br)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(Br)	121.0280	0.592	5	121.0280	0.351	5	121.0280	0.351	5	120.7806	8.802	13	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:3:1:	C-4:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(CC[6]CH)(CC[6a]H)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	C(CC[6]CH)(CC[6a]H)(Br)	Br(CCC)	C(C[6a]C[6a]2)(CBrC)(H)	119.5115	3.406	4	119.5115	11.600	4	119.5115	11.600	4	120.7806	8.802	13	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:3:1:	C[5]-4:C-3:Br-1:	C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]O[5]H)(CC[6a]H)(Br)	Br(CC[5]C)	C(C[6a]C[6a]2)(CC[5]Br)(H)	C(C[5]C[5]O[5]H)(CC[6a]H)(Br)	Br(CC[5]C)	C(C[6a]C[6a]2)(CC[5]Br)(H)	125.4800	0.000	1	125.4800	0.000	1	125.4800	0.000	1	120.7806	8.802	13	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:3:1:	S-4:C-3:Br-1:	C-3:	C-3:C-3:H-1:	C(SFOO)(CCH)(Br)	Br(CCS)	C(CBrS)(CCH)(H)	C(SFOO)(CCH)(Br)	Br(CCS)	C(CBrS)(CCH)(H)	125.2130	0.000	1	125.2130	0.000	1	125.2130	0.000	1	120.7806	8.802	13	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:4:1:	C-4:C-3:Br-1:	C-3:	C-3:C-4:H-1:	C(CC[6a]2H)(CCH)(Br)	Br(CCC)	C(CBrC)(CF3)(H)	C(CC[6a]2H)(CCH)(Br)	Br(CCC)	C(CBrC)(CF3)(H)	121.6880	0.023	2	121.6880	0.001	2	121.6880	0.001	2	121.6880	0.001	2	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	3:4:4:	C[5]-4:C-3:Br-1:	C-3:	C-3:C-4:C-4:	C(C[5]C[5]N[5]H)(CCC)(Br)	Br(CC[5]C)	C(CC[5]Br)(CH3)2	C(C[5]C[5]N[5]H)(CCC)(Br)	Br(CC[5]C)	C(CC[5]Br)(CH3)2	119.9000	0.000	1	119.9000	0.000	1	119.9000	0.000	1	119.9000	0.000	1	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	4:3:1:	C-4:C-3:Br-1:	C-3:	C-4:C-3:H-1:	C(CCHH)(CCH)(Br)	Br(CCC)	C(CCHH)(CBrC)(H)	C(CCHH)(CCH)(Br)	Br(CCC)	C(CCHH)(CBrC)(H)	118.0020	1.008	2	118.0020	1.017	2	119.1320	4.339	3	118.6573	3.794	4	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	4:3:1:	C-4:C-3:Br-1:	C-3:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(Br)	Br(CCC)	C(CBrHH)(CBrC)(H)	C(CC[6a]HO)(CCH)(Br)	Br(CCC)	C(CBrHH)(CBrC)(H)	121.3920	0.000	1	121.3920	0.000	1	119.1320	4.339	3	118.6573	3.794	4	119.0462	17.997	333	119.0462	17.997	333
930	924	930	0:SP2_SP-NON_SP2	C	Br	C	4:3:1:	3:	4:3:1:	P-4:C-3:Br-1:	C-3:	C-4:C-3:H-1:	C(PC[6a]2O)(CCH)(Br)	Br(CCP)	C(CCCO)(CBrP)(H)	C(PC[6a]2O)(CCH)(Br)	Br(CCP)	C(CCCO)(CBrP)(H)	117.2330	0.000	1	117.2330	0.000	1	117.2330	0.000	1	118.6573	3.794	4	119.0462	17.997	333	119.0462	17.997	333